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 2023.03.28 09:54:48
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_211_700_0.08_e4_D2_normal
PREC = Normal
ENCUT = 700
IBRION = 2
NSW = 300
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
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_211_700_0.08_e4_D2_normal
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_211_700_0.08_e4_D2_normal
POSCAR = kainite_211_700_0.08_e4_D2_normal
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-03 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 = 300 number of steps for IOM
NBLOCK = 1; KBLOCK = 300 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-07 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 : 2080
total energy-change (2. order) : 0.3352055E+00 (-0.4641555E-01)
number of electron 560.0000049 magnetization
augmentation part 34.7172528 magnetization
Broyden mixing:
rms(total) = 0.55198E+00 rms(broyden)= 0.55192E+00
rms(prec ) = 0.73543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
1.4725 1.4725 1.1277 1.1277 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 = -7058.04682308
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.80728172 eV
energy without entropy = -645.74729249 energy(sigma->0) = -645.77728711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2407605E+00 (-0.2292683E+00)
number of electron 560.0000047 magnetization
augmentation part 34.3623837 magnetization
Broyden mixing:
rms(total) = 0.71319E+00 rms(broyden)= 0.71312E+00
rms(prec ) = 0.77927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
1.4789 1.4789 1.0995 1.0995 0.6680 0.6680 0.4738 0.2633 0.2633 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 = -132985.22203277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.18057207
PAW double counting = 64197.69792188 -63839.28999267
entropy T*S EENTRO = -0.04287324
eigenvalues EBANDS = -7047.44224574
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.56652118 eV
energy without entropy = -645.52364793 energy(sigma->0) = -645.54508455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3117428E-01 (-0.2065931E-02)
number of electron 560.0000047 magnetization
augmentation part 34.3675962 magnetization
Broyden mixing:
rms(total) = 0.66995E+00 rms(broyden)= 0.66994E+00
rms(prec ) = 0.73006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
1.4766 1.4766 1.0355 1.0355 0.6057 0.6057 0.6626 0.6626 0.4738 0.1887
0.1356 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -132985.32469800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.18355022
PAW double counting = 64193.75033693 -63835.34110077
entropy T*S EENTRO = -0.04562457
eigenvalues EBANDS = -7047.30993999
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.53534690 eV
energy without entropy = -645.48972233 energy(sigma->0) = -645.51253461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3388362E+00 (-0.3195840E+00)
number of electron 560.0000049 magnetization
augmentation part 34.8079076 magnetization
Broyden mixing:
rms(total) = 0.55742E+00 rms(broyden)= 0.55734E+00
rms(prec ) = 0.79537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
1.3572 1.3572 1.6334 1.3598 0.8278 0.8278 0.6775 0.6775 0.4453 0.4453
0.2732 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 = -132976.10792217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1844.96521329
PAW double counting = 64212.82524635 -63854.40340767
entropy T*S EENTRO = -0.05123654
eigenvalues EBANDS = -7056.65420562
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.87418308 eV
energy without entropy = -645.82294653 energy(sigma->0) = -645.84856480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1948437E+00 (-0.2633415E+00)
number of electron 560.0000054 magnetization
augmentation part 35.2184747 magnetization
Broyden mixing:
rms(total) = 0.96515E+00 rms(broyden)= 0.96508E+00
rms(prec ) = 0.12442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8225
1.7620 1.7620 1.5529 1.5529 0.8871 0.7657 0.7657 0.5800 0.5800 0.5339
0.2496 0.2496 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 = -132990.63343672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1844.94093555
PAW double counting = 64129.36628447 -63770.94242322
entropy T*S EENTRO = -0.03357105
eigenvalues EBANDS = -7042.31894507
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.06902674 eV
energy without entropy = -646.03545569 energy(sigma->0) = -646.05224121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2014415E+00 (-0.8621273E+00)
number of electron 560.0000057 magnetization
augmentation part 34.6324031 magnetization
Broyden mixing:
rms(total) = 0.79891E+00 rms(broyden)= 0.79875E+00
rms(prec ) = 0.95676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
1.8750 1.8750 1.4709 1.4709 0.8405 0.8405 0.5544 0.5544 0.6915 0.6915
0.4875 0.2534 0.2534 0.1367 0.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133017.13757968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.19255178
PAW double counting = 63921.18923888 -63562.75659786
entropy T*S EENTRO = -0.04327694
eigenvalues EBANDS = -7015.86405069
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.86758522 eV
energy without entropy = -645.82430827 energy(sigma->0) = -645.84594674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1717878E+01 (-0.3083908E+01)
number of electron 560.0000046 magnetization
augmentation part 33.5251716 magnetization
Broyden mixing:
rms(total) = 0.17434E+01 rms(broyden)= 0.17433E+01
rms(prec ) = 0.21730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7601
1.8823 1.8823 1.4735 1.4735 0.8267 0.8267 0.5473 0.5473 0.6948 0.6948
0.4923 0.2546 0.2546 0.1368 0.1368 0.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133079.33963106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.93254279
PAW double counting = 63832.57056618 -63474.16607617
entropy T*S EENTRO = -0.07923297
eigenvalues EBANDS = -6956.05576102
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -647.58546295 eV
energy without entropy = -647.50622998 energy(sigma->0) = -647.54584646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5064398E+00 (-0.3668020E-01)
number of electron 560.0000047 magnetization
augmentation part 33.5899294 magnetization
Broyden mixing:
rms(total) = 0.16465E+01 rms(broyden)= 0.16465E+01
rms(prec ) = 0.20486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
1.8702 1.8702 1.4806 1.4806 0.8304 0.8304 0.5466 0.5466 0.6902 0.6902
0.4923 0.2537 0.2537 0.1367 0.1367 0.0835 0.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133076.87279741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.91336243
PAW double counting = 63861.37753589 -63502.97062804
entropy T*S EENTRO = -0.07749396
eigenvalues EBANDS = -6958.00113138
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -647.07902318 eV
energy without entropy = -647.00152922 energy(sigma->0) = -647.04027620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2838862E+00 (-0.1101208E-01)
number of electron 560.0000048 magnetization
augmentation part 33.6875413 magnetization
Broyden mixing:
rms(total) = 0.15440E+01 rms(broyden)= 0.15440E+01
rms(prec ) = 0.19038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
1.8571 1.8571 1.5043 1.5043 0.8643 0.8643 0.5468 0.5468 0.6602 0.6602
0.4780 0.2519 0.2519 0.2055 0.2055 0.1367 0.1367 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133074.26680600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.88601611
PAW double counting = 63881.42880640 -63523.02272117
entropy T*S EENTRO = -0.07917847
eigenvalues EBANDS = -6960.29338317
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.79513701 eV
energy without entropy = -646.71595854 energy(sigma->0) = -646.75554777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6174170E+00 (-0.5876339E-01)
number of electron 560.0000050 magnetization
augmentation part 33.8122887 magnetization
Broyden mixing:
rms(total) = 0.13615E+01 rms(broyden)= 0.13615E+01
rms(prec ) = 0.16597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
1.9363 1.9363 1.5202 1.5202 0.8856 0.8856 0.5511 0.5511 0.6322 0.6322
0.4642 0.2964 0.2964 0.2574 0.2574 0.1370 0.1370 0.1328 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133068.93558118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.83304388
PAW double counting = 63947.40729900 -63589.01389752
entropy T*S EENTRO = -0.08939774
eigenvalues EBANDS = -6964.93131571
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.17771998 eV
energy without entropy = -646.08832224 energy(sigma->0) = -646.13302111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.7804933E-01 (-0.2917209E-01)
number of electron 560.0000050 magnetization
augmentation part 33.8365922 magnetization
Broyden mixing:
rms(total) = 0.13737E+01 rms(broyden)= 0.13737E+01
rms(prec ) = 0.16703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
1.9546 1.9546 1.4900 1.4900 0.8739 0.8739 0.5422 0.5422 0.6337 0.6337
0.3823 0.3823 0.4427 0.2633 0.2633 0.1371 0.1371 0.1451 0.1451 0.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133071.34450590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.86480282
PAW double counting = 63987.27178772 -63628.88984335
entropy T*S EENTRO = -0.06276129
eigenvalues EBANDS = -6962.49127995
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.09967065 eV
energy without entropy = -646.03690935 energy(sigma->0) = -646.06829000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1434479E+00 (-0.4902698E-02)
number of electron 560.0000051 magnetization
augmentation part 33.8435119 magnetization
Broyden mixing:
rms(total) = 0.13016E+01 rms(broyden)= 0.13016E+01
rms(prec ) = 0.15832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.9185 1.9185 1.4897 1.4897 0.7671 0.7671 0.8274 0.8274 0.7238 0.5464
0.5464 0.5686 0.4722 0.2936 0.2936 0.2515 0.2515 0.1368 0.1368 0.1291
0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133070.67127334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.88219990
PAW double counting = 64007.23955639 -63648.86247831
entropy T*S EENTRO = -0.06901365
eigenvalues EBANDS = -6963.02734302
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.95622272 eV
energy without entropy = -645.88720907 energy(sigma->0) = -645.92171590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.8359758E+00 (-0.3618152E+00)
number of electron 560.0000056 magnetization
augmentation part 34.2203611 magnetization
Broyden mixing:
rms(total) = 0.79218E+00 rms(broyden)= 0.79210E+00
rms(prec ) = 0.90275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
1.9433 1.9433 1.4537 1.4537 0.8349 0.8349 0.8549 0.8549 0.6865 0.5443
0.5443 0.5692 0.3610 0.3610 0.3135 0.3135 0.2519 0.2519 0.1369 0.1369
0.1285 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133056.11629124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.69840579
PAW double counting = 64132.35766779 -63773.97438572
entropy T*S EENTRO = -0.05590638
eigenvalues EBANDS = -6976.58186643
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.12024689 eV
energy without entropy = -645.06434051 energy(sigma->0) = -645.09229370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3040033E-01 (-0.3481935E-01)
number of electron 560.0000053 magnetization
augmentation part 34.1472936 magnetization
Broyden mixing:
rms(total) = 0.56421E+00 rms(broyden)= 0.56417E+00
rms(prec ) = 0.65200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
1.9625 1.9625 1.4415 1.4415 0.9776 0.9776 0.8990 0.8990 0.7914 0.5412
0.5412 0.5377 0.5055 0.5055 0.2901 0.2901 0.3029 0.2540 0.2540 0.1369
0.1369 0.1288 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133057.83757906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.76352696
PAW double counting = 64174.26104781 -63815.87968352
entropy T*S EENTRO = -0.06849602
eigenvalues EBANDS = -6974.88079204
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.08984657 eV
energy without entropy = -645.02135055 energy(sigma->0) = -645.05559856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1118396E+00 (-0.1264222E-01)
number of electron 560.0000055 magnetization
augmentation part 34.2003151 magnetization
Broyden mixing:
rms(total) = 0.44637E+00 rms(broyden)= 0.44635E+00
rms(prec ) = 0.51514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
1.9644 1.9644 1.4707 1.4707 1.0311 1.0311 0.8652 0.8652 0.8529 0.5469
0.5469 0.5501 0.5501 0.5277 0.3423 0.2915 0.2915 0.2531 0.2531 0.1369
0.1369 0.1520 0.1286 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133057.43803902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.73714199
PAW double counting = 64212.33730303 -63853.96643832
entropy T*S EENTRO = -0.08005064
eigenvalues EBANDS = -6975.12005330
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.97800696 eV
energy without entropy = -644.89795632 energy(sigma->0) = -644.93798164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3047863E-01 (-0.3143023E-02)
number of electron 560.0000053 magnetization
augmentation part 34.2185565 magnetization
Broyden mixing:
rms(total) = 0.39984E+00 rms(broyden)= 0.39984E+00
rms(prec ) = 0.46809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.1828 1.5467 1.5467 1.6801 1.2776 1.2776 0.9538 0.7752 0.7752 0.6580
0.6580 0.5558 0.5558 0.5506 0.5096 0.2958 0.2958 0.2511 0.2511 0.2454
0.2454 0.1369 0.1369 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133055.94386553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.71895462
PAW double counting = 64238.72066659 -63880.34899698
entropy T*S EENTRO = -0.07973589
eigenvalues EBANDS = -6976.56668044
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.94752833 eV
energy without entropy = -644.86779243 energy(sigma->0) = -644.90766038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1306612E+00 (-0.1559531E-01)
number of electron 560.0000054 magnetization
augmentation part 34.3351895 magnetization
Broyden mixing:
rms(total) = 0.42659E+00 rms(broyden)= 0.42658E+00
rms(prec ) = 0.48722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.1649 1.6304 1.6304 1.5505 1.1935 1.1935 1.0720 0.8269 0.8269 0.7195
0.7195 0.5512 0.5512 0.5314 0.4435 0.4435 0.3573 0.2962 0.2962 0.2533
0.2533 0.1369 0.1369 0.2012 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133049.77687774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.62790939
PAW double counting = 64303.11327573 -63944.72438651
entropy T*S EENTRO = -0.09258528
eigenvalues EBANDS = -6982.51633206
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.81686716 eV
energy without entropy = -644.72428189 energy(sigma->0) = -644.77057452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4446240E-01 (-0.2978778E-01)
number of electron 560.0000053 magnetization
augmentation part 34.4250682 magnetization
Broyden mixing:
rms(total) = 0.21862E+00 rms(broyden)= 0.21858E+00
rms(prec ) = 0.24539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.2853 1.6751 1.6751 1.4694 1.4694 1.0095 1.0095 0.9113 0.7945 0.7945
0.5469 0.5469 0.5981 0.5981 0.5299 0.5299 0.3789 0.3789 0.2960 0.2960
0.2531 0.2531 0.1369 0.1369 0.2064 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133046.93076738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.61237957
PAW double counting = 64332.63857285 -63974.23983349
entropy T*S EENTRO = -0.09999930
eigenvalues EBANDS = -6985.30488630
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.77240476 eV
energy without entropy = -644.67240546 energy(sigma->0) = -644.72240511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1082306E-02 (-0.2162483E-01)
number of electron 560.0000051 magnetization
augmentation part 34.2821800 magnetization
Broyden mixing:
rms(total) = 0.21545E+00 rms(broyden)= 0.21537E+00
rms(prec ) = 0.26748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
2.2758 1.6836 1.6836 1.4600 1.4600 1.0138 1.0138 0.8499 0.8499 0.8621
0.7263 0.5462 0.5462 0.5746 0.5746 0.5453 0.2979 0.2979 0.3276 0.3276
0.2532 0.2532 0.2852 0.1369 0.1369 0.2007 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133050.48740395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.65898687
PAW double counting = 64362.54733819 -64004.15455348
entropy T*S EENTRO = -0.09430461
eigenvalues EBANDS = -6981.79351477
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.77132245 eV
energy without entropy = -644.67701784 energy(sigma->0) = -644.72417014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1255186E-01 (-0.7498164E-02)
number of electron 560.0000052 magnetization
augmentation part 34.3753015 magnetization
Broyden mixing:
rms(total) = 0.13904E+00 rms(broyden)= 0.13903E+00
rms(prec ) = 0.15794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
2.3380 1.6492 1.6492 1.5186 1.5186 1.0192 1.0192 1.0536 1.0536 0.8404
0.5509 0.5509 0.6023 0.6023 0.6670 0.5973 0.3840 0.3840 0.3496 0.3496
0.2960 0.2960 0.2531 0.2531 0.1369 0.1369 0.2035 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133049.34440893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.63989951
PAW double counting = 64369.49081794 -64011.09186554
entropy T*S EENTRO = -0.09965332
eigenvalues EBANDS = -6982.90568954
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.75877059 eV
energy without entropy = -644.65911727 energy(sigma->0) = -644.70894393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2387934E-02 (-0.7504756E-02)
number of electron 560.0000053 magnetization
augmentation part 34.5006987 magnetization
Broyden mixing:
rms(total) = 0.17657E+00 rms(broyden)= 0.17654E+00
rms(prec ) = 0.23096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.3936 1.6787 1.6787 1.7254 1.7254 1.0880 1.0880 0.9823 0.9823 0.9494
0.5517 0.5517 0.6176 0.6176 0.6234 0.5451 0.4804 0.4804 0.3565 0.2971
0.2971 0.3070 0.3070 0.2531 0.2531 0.1369 0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133049.45072514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.62460669
PAW double counting = 64378.69409207 -64020.29739402
entropy T*S EENTRO = -0.09286077
eigenvalues EBANDS = -6982.79100665
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.76115852 eV
energy without entropy = -644.66829775 energy(sigma->0) = -644.71472814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1742705E-01 (-0.8299911E-02)
number of electron 560.0000053 magnetization
augmentation part 34.3628401 magnetization
Broyden mixing:
rms(total) = 0.15544E+00 rms(broyden)= 0.15543E+00
rms(prec ) = 0.16781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
2.4316 1.8571 1.8571 1.6482 1.6482 1.1191 1.1191 0.9782 0.9782 0.8738
0.6810 0.6810 0.5505 0.5505 0.6149 0.5812 0.4508 0.4508 0.3750 0.3750
0.2969 0.2969 0.2531 0.2531 0.2769 0.2769 0.1369 0.1369 0.2036 0.1287
0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133053.62222648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.66725689
PAW double counting = 64380.13434366 -64021.73803638
entropy T*S EENTRO = -0.10063621
eigenvalues EBANDS = -6978.63656227
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.74373148 eV
energy without entropy = -644.64309527 energy(sigma->0) = -644.69341338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1748054E-02 (-0.5024607E-02)
number of electron 560.0000052 magnetization
augmentation part 34.4471274 magnetization
Broyden mixing:
rms(total) = 0.92996E-01 rms(broyden)= 0.92972E-01
rms(prec ) = 0.12539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
2.3979 2.0103 2.0103 1.6650 1.6650 1.1682 1.1682 0.9789 0.9789 0.9715
0.8099 0.8099 0.5487 0.5487 0.5538 0.5538 0.5461 0.5461 0.4394 0.4394
0.3501 0.2973 0.2973 0.2531 0.2531 0.2786 0.2786 0.1369 0.1369 0.2036
0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133052.15945568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.65463858
PAW double counting = 64401.38933549 -64042.99012345
entropy T*S EENTRO = -0.09676244
eigenvalues EBANDS = -6980.09524134
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.74547953 eV
energy without entropy = -644.64871709 energy(sigma->0) = -644.69709831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6170406E-02 (-0.5310181E-02)
number of electron 560.0000052 magnetization
augmentation part 34.3539412 magnetization
Broyden mixing:
rms(total) = 0.12312E+00 rms(broyden)= 0.12311E+00
rms(prec ) = 0.13261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7513
2.6434 2.0827 2.0827 1.6728 1.6728 1.1825 1.1825 1.0920 0.8941 0.8941
0.9404 0.9404 0.6796 0.6796 0.5493 0.5493 0.5313 0.5313 0.4377 0.4377
0.3816 0.3816 0.2973 0.2973 0.2806 0.2806 0.2531 0.2531 0.1369 0.1369
0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133055.66642168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67665580
PAW double counting = 64395.94370347 -64037.54810608
entropy T*S EENTRO = -0.09965476
eigenvalues EBANDS = -6976.59761517
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73930913 eV
energy without entropy = -644.63965437 energy(sigma->0) = -644.68948175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2313619E-02 (-0.8822770E-03)
number of electron 560.0000052 magnetization
augmentation part 34.3548699 magnetization
Broyden mixing:
rms(total) = 0.99254E-01 rms(broyden)= 0.99253E-01
rms(prec ) = 0.10829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7471
2.6213 2.1389 2.1389 1.6663 1.6663 1.1908 1.1908 0.9278 0.9278 1.0376
0.9557 0.9557 0.6644 0.6644 0.5497 0.5497 0.5538 0.5538 0.4507 0.4507
0.4255 0.4255 0.3443 0.2973 0.2973 0.2531 0.2531 0.2808 0.2808 0.1369
0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133057.82801244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.68013901
PAW double counting = 64393.15117051 -64034.75373541
entropy T*S EENTRO = -0.10168069
eigenvalues EBANDS = -6974.43700578
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73699551 eV
energy without entropy = -644.63531482 energy(sigma->0) = -644.68615516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3952394E-03 (-0.6333753E-03)
number of electron 560.0000051 magnetization
augmentation part 34.3865792 magnetization
Broyden mixing:
rms(total) = 0.64177E-01 rms(broyden)= 0.64170E-01
rms(prec ) = 0.72797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
2.5458 2.5458 1.6732 1.6732 1.7037 1.2267 1.2267 1.3665 1.0235 1.0235
0.9047 0.9047 0.7259 0.7259 0.5493 0.5493 0.5890 0.5890 0.5606 0.4966
0.4966 0.4554 0.4554 0.3627 0.2973 0.2973 0.2531 0.2531 0.2803 0.2803
0.1369 0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133057.30007821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.66972705
PAW double counting = 64394.95051224 -64036.55085305
entropy T*S EENTRO = -0.09969091
eigenvalues EBANDS = -6974.95834670
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73660027 eV
energy without entropy = -644.63690936 energy(sigma->0) = -644.68675481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.8122656E-03 (-0.3727857E-03)
number of electron 560.0000051 magnetization
augmentation part 34.3740143 magnetization
Broyden mixing:
rms(total) = 0.65293E-01 rms(broyden)= 0.65292E-01
rms(prec ) = 0.73535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7942
3.3699 2.0920 1.6817 1.6817 1.5733 1.5733 1.3090 1.3090 1.2004 1.2004
1.0591 0.8158 0.8158 0.7104 0.7104 0.5492 0.5492 0.7231 0.5595 0.5595
0.4497 0.4497 0.4707 0.4707 0.3572 0.2973 0.2973 0.2803 0.2803 0.2531
0.2531 0.1369 0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133058.64383479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67241140
PAW double counting = 64385.52976954 -64027.13306887
entropy T*S EENTRO = -0.10169453
eigenvalues EBANDS = -6973.61150005
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73578800 eV
energy without entropy = -644.63409348 energy(sigma->0) = -644.68494074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1064080E-03 (-0.9493070E-03)
number of electron 560.0000051 magnetization
augmentation part 34.3776910 magnetization
Broyden mixing:
rms(total) = 0.51852E-01 rms(broyden)= 0.51828E-01
rms(prec ) = 0.58533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
3.2164 1.6858 1.6858 1.9041 1.9041 1.8373 1.4368 1.4368 1.2085 1.2085
0.9365 0.8686 0.8686 0.8180 0.7528 0.7528 0.5493 0.5493 0.5273 0.5173
0.5173 0.4965 0.4965 0.4514 0.4514 0.3596 0.2973 0.2973 0.2804 0.2804
0.2531 0.2531 0.1369 0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133059.52709371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67673596
PAW double counting = 64384.14098347 -64025.75237713
entropy T*S EENTRO = -0.10293285
eigenvalues EBANDS = -6972.72333945
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73589441 eV
energy without entropy = -644.63296156 energy(sigma->0) = -644.68442799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1821234E-02 (-0.6837843E-03)
number of electron 560.0000051 magnetization
augmentation part 34.4059403 magnetization
Broyden mixing:
rms(total) = 0.63427E-01 rms(broyden)= 0.63423E-01
rms(prec ) = 0.82820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8058
3.2042 1.6831 1.6831 1.9242 1.8438 1.8438 1.6119 1.6119 1.2114 1.2114
0.9247 0.9247 0.9348 0.7918 0.7222 0.7222 0.5493 0.5493 0.5194 0.5194
0.5307 0.5307 0.4569 0.4569 0.4754 0.4754 0.2973 0.2973 0.3578 0.2804
0.2804 0.2531 0.2531 0.1369 0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133059.43969542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67010647
PAW double counting = 64383.30824929 -64024.92537259
entropy T*S EENTRO = -0.10264444
eigenvalues EBANDS = -6972.80048825
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73771564 eV
energy without entropy = -644.63507121 energy(sigma->0) = -644.68639343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8168955E-03 (-0.6004325E-04)
number of electron 560.0000051 magnetization
augmentation part 34.4035908 magnetization
Broyden mixing:
rms(total) = 0.58648E-01 rms(broyden)= 0.58648E-01
rms(prec ) = 0.77193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
2.8162 1.9304 1.9304 1.6784 1.6784 1.9312 1.9312 1.7838 1.2054 1.2054
0.9273 0.9273 0.8633 0.8633 0.6978 0.6978 0.5493 0.5493 0.6424 0.6424
0.5498 0.5498 0.4506 0.4506 0.5182 0.4761 0.4761 0.2973 0.2973 0.3592
0.2804 0.2804 0.2531 0.2531 0.1369 0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133059.87098734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67169232
PAW double counting = 64379.84336084 -64021.46297130
entropy T*S EENTRO = -0.10357330
eigenvalues EBANDS = -6972.36654927
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73689875 eV
energy without entropy = -644.63332545 energy(sigma->0) = -644.68511210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1235758E-02 (-0.2521814E-03)
number of electron 560.0000051 magnetization
augmentation part 34.4238501 magnetization
Broyden mixing:
rms(total) = 0.73379E-01 rms(broyden)= 0.73378E-01
rms(prec ) = 0.10100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
4.4088 2.2555 2.0454 2.0454 1.6708 1.6708 1.6448 1.6448 1.2032 1.2032
1.0966 1.0966 0.9244 0.7955 0.7955 0.7952 0.7952 0.5493 0.5493 0.7267
0.5982 0.5982 0.4527 0.4527 0.5195 0.5195 0.5100 0.5100 0.2973 0.2973
0.3589 0.2804 0.2804 0.2531 0.2531 0.1369 0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133059.66037052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.66578480
PAW double counting = 64379.46778707 -64021.08847106
entropy T*S EENTRO = -0.10256463
eigenvalues EBANDS = -6972.57242948
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73813451 eV
energy without entropy = -644.63556988 energy(sigma->0) = -644.68685219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3471414E-02 (-0.1632553E-02)
number of electron 560.0000051 magnetization
augmentation part 34.3852623 magnetization
Broyden mixing:
rms(total) = 0.56847E-01 rms(broyden)= 0.56845E-01
rms(prec ) = 0.62343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
4.6084 2.2091 2.2091 2.2403 1.6705 1.6705 1.6249 1.6249 1.2019 1.2019
1.0928 1.0928 0.9348 0.8244 0.8244 0.7800 0.7800 0.5493 0.5493 0.7468
0.5909 0.5909 0.4528 0.4528 0.5199 0.5199 0.5079 0.5079 0.2973 0.2973
0.3588 0.2804 0.2804 0.2531 0.2531 0.1369 0.1369 0.2036 0.1287 0.0840
0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133061.87595511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67538708
PAW double counting = 64371.92939357 -64013.55390671
entropy T*S EENTRO = -0.10634843
eigenvalues EBANDS = -6970.35536280
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73466309 eV
energy without entropy = -644.62831466 energy(sigma->0) = -644.68148888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3758997E-03 (-0.1184214E-03)
number of electron 560.0000051 magnetization
augmentation part 34.3824690 magnetization
Broyden mixing:
rms(total) = 0.50395E-01 rms(broyden)= 0.50394E-01
rms(prec ) = 0.54964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
4.6634 2.2967 2.2967 2.2401 1.6689 1.6689 1.5989 1.5989 1.2011 1.2011
1.1069 1.1069 0.9522 0.8294 0.8294 0.7805 0.7805 0.5493 0.5493 0.7116
0.5977 0.5977 0.5214 0.5214 0.5115 0.5115 0.4527 0.4527 0.3589 0.2973
0.2973 0.3317 0.3317 0.2804 0.2804 0.2531 0.2531 0.1369 0.1369 0.2036
0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133062.44466544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67644205
PAW double counting = 64369.65607312 -64011.28290513
entropy T*S EENTRO = -0.10700658
eigenvalues EBANDS = -6969.78435452
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73428719 eV
energy without entropy = -644.62728062 energy(sigma->0) = -644.68078390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.1022315E-03 (-0.3397036E-04)
number of electron 560.0000051 magnetization
augmentation part 34.3855885 magnetization
Broyden mixing:
rms(total) = 0.48574E-01 rms(broyden)= 0.48574E-01
rms(prec ) = 0.53182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
4.4556 2.7454 2.7454 2.3685 1.6702 1.6702 1.7387 1.7387 1.2005 1.2005
1.0288 1.0288 0.9646 0.9646 1.0063 0.7192 0.7192 0.7458 0.7458 0.5493
0.5493 0.6826 0.6340 0.6340 0.4526 0.4526 0.5561 0.4997 0.4997 0.4927
0.4927 0.2973 0.2973 0.3589 0.2804 0.2804 0.2531 0.2531 0.1369 0.1369
0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133062.47895160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67573609
PAW double counting = 64370.19363745 -64011.82053949
entropy T*S EENTRO = -0.10641067
eigenvalues EBANDS = -6969.74978604
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73418496 eV
energy without entropy = -644.62777429 energy(sigma->0) = -644.68097963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.7123025E-03 (-0.1255843E-03)
number of electron 560.0000051 magnetization
augmentation part 34.3829372 magnetization
Broyden mixing:
rms(total) = 0.32129E-01 rms(broyden)= 0.32126E-01
rms(prec ) = 0.35100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9201
4.1145 3.1577 3.1577 2.4781 1.9678 1.9678 1.6716 1.6716 1.1995 1.1995
0.9955 0.9955 1.0459 1.0459 0.9747 0.7835 0.7835 0.7507 0.7507 0.5493
0.5493 0.7401 0.5637 0.5637 0.4527 0.4527 0.5692 0.5692 0.5160 0.5160
0.5107 0.5107 0.2973 0.2973 0.3589 0.2804 0.2804 0.2531 0.2531 0.1369
0.1369 0.2036 0.1287 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133062.73991041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67381311
PAW double counting = 64366.26186753 -64007.88981349
entropy T*S EENTRO = -0.10596615
eigenvalues EBANDS = -6969.48559256
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73347266 eV
energy without entropy = -644.62750651 energy(sigma->0) = -644.68048958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1797668E-03 (-0.1091295E-03)
number of electron 560.0000051 magnetization
augmentation part 34.3724637 magnetization
Broyden mixing:
rms(total) = 0.21342E-01 rms(broyden)= 0.21339E-01
rms(prec ) = 0.22567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
3.4875 3.1092 3.1092 2.6425 1.6553 1.4325 1.4325 1.1829 1.1829 1.0416
1.0416 0.9232 0.9232 0.9310 0.7921 0.7921 0.8316 0.8316 0.6030 0.6030
0.6692 0.6692 0.5492 0.5492 0.4564 0.4564 0.4323 0.4323 0.2567 0.2567
0.3479 0.3479 0.2569 0.2569 0.1566 0.1566 0.2179 0.1297 0.0832 0.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133063.11266813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67489119
PAW double counting = 64363.77133880 -64005.40196710
entropy T*S EENTRO = -0.10595927
eigenvalues EBANDS = -6969.11105769
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73329289 eV
energy without entropy = -644.62733362 energy(sigma->0) = -644.68031326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.2117812E-04 (-0.2601144E-04)
number of electron 560.0000051 magnetization
augmentation part 34.3724637 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 468.64792018
Ewald energy TEWEN = 100940.73927090
-Hartree energ DENC = -133062.96606693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.67408498
PAW double counting = 64363.71554017 -64005.34627300
entropy T*S EENTRO = -0.10553005
eigenvalues EBANDS = -6969.25715619
atomic energy EATOM = 35774.16493822
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.73327171 eV
energy without entropy = -644.62774167 energy(sigma->0) = -644.68050669
--------------------------------------------------------------------------------------------------------
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 -37.9346 2 -38.9036 3 -38.9819 4 -38.9819 5 -39.3617
6 -37.7505 7 -37.6918 8 -37.6918 9 -42.2965 10 -42.2965
11 -45.8898 12 -45.8898 13 -45.5635 14 -45.4955 15 -45.8910
16 -45.8910 17-100.3718 18-100.3718 19-100.0273 20-100.0273
21 -96.7123 22 -96.7123 23 -96.6825 24 -96.6825 25 -97.4807
26 -97.6863 27 -97.3485 28 -97.3485 29 -96.4173 30 -95.3760
31 -95.5540 32 -95.5540 33 -79.9132 34 -79.9132 35 -80.1301
36 -80.1301 37 -80.0219 38 -80.0219 39 -80.2961 40 -80.2961
41 -79.9957 42 -79.9957 43 -79.8314 44 -79.8314 45 -79.3900
46 -79.3900 47 -78.8782 48 -78.8782 49 -80.6189 50 -78.6093
51 -78.6093 52 -80.7691 53 -80.7691 54 -81.2977 55 -81.2977
56 -79.0375 57 -79.0375 58 -76.5501 59 -76.8163 60 -76.8163
61 -76.7436 62 -76.7436 63 -76.7937 64 -76.7937 65 -76.7395
66 -76.7395 67 -76.8025 68 -76.8025 69 -76.7868 70 -76.7868
71 -76.8132 72 -76.8132 73 -76.7083 74 -76.7083 75 -81.9714
76 -80.6182 77 -82.0891 78 -77.9768 79 -77.9768 80 -81.8856
81 -81.8856 82 -81.8672 83 -81.8672 84 -77.7448 85 -77.7448
86 -79.1529 87 -43.6861 88 -44.4854 89 -41.4125 90 -41.4125
91 -42.3303 92 -42.3303 93 -43.6233 94 -43.6233 95 -44.3672
96 -44.3672 97 -44.7109 98 -44.7109 99 -44.6474 100 -44.6474
101 -42.4234 102 -42.4234 103 -42.7596 104 -42.7596 105 -40.5464
106 -40.3626 107 -45.5453 108 -45.5614 109 -43.3117 110 -45.5341
111 -44.6031 112 -45.6128 113 -41.5421 114 -41.5421 115 -41.1055
116 -41.1055 117 -45.2481 118 -45.2481 119 -45.1388 120 -45.1388
121 -45.4165 122 -45.4165 123 -45.1634 124 -45.1634 125 -41.2156
126 -41.2156 127 -40.8687 128 -40.8687 129 -42.1368 130 -42.8579
E-fermi : -2.6881 XC(G=0): -4.2226 alpha+bet : -3.1975
Fermi energy: -2.6881090202
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -31.7098 2.00000
4 -31.6418 2.00000
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261 -3.4625 2.00000
262 -3.2651 2.00000
263 -3.2205 2.00000
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265 -3.1788 2.00000
266 -3.0695 2.00000
267 -3.0054 2.00000
268 -2.9021 2.00000
269 -2.8935 2.00000
270 -2.8843 2.00000
271 -2.8595 2.00000
272 -2.8490 1.99999
273 -2.8208 1.99983
274 -2.7999 1.99844
275 -2.7872 1.99493
276 -2.7725 1.98301
277 -2.7599 1.95769
278 -2.7344 1.80940
279 -2.7235 1.68301
280 -2.7061 1.38915
281 -2.6803 0.82444
282 -2.6588 0.40640
283 -2.5985 0.01129
284 -1.7682 0.00000
285 -1.6859 0.00000
286 -1.6044 0.00000
287 -1.1838 0.00000
288 -1.0178 0.00000
289 -0.6604 0.00000
290 -0.6022 0.00000
291 -0.4422 0.00000
292 -0.2711 0.00000
293 0.0547 0.00000
294 0.3093 0.00000
295 0.3230 0.00000
296 0.4431 0.00000
297 0.5964 0.00000
298 1.0302 0.00000
299 1.1165 0.00000
300 1.3033 0.00000
301 1.5016 0.00000
302 1.5219 0.00000
303 1.5588 0.00000
304 1.6738 0.00000
305 1.7135 0.00000
306 1.7794 0.00000
307 1.8036 0.00000
308 1.9249 0.00000
309 2.0584 0.00000
310 2.0727 0.00000
311 2.1211 0.00000
312 2.1859 0.00000
313 2.2851 0.00000
314 2.3278 0.00000
315 2.3487 0.00000
316 2.4393 0.00000
317 2.5189 0.00000
318 2.5963 0.00000
319 2.6310 0.00000
320 2.7023 0.00000
321 2.7497 0.00000
322 2.8501 0.00000
323 2.8687 0.00000
324 2.8825 0.00000
325 2.9034 0.00000
326 3.0005 0.00000
327 3.0561 0.00000
328 3.0746 0.00000
329 3.1250 0.00000
330 3.1372 0.00000
331 3.1785 0.00000
332 3.2045 0.00000
333 3.2241 0.00000
334 3.2438 0.00000
335 3.2495 0.00000
336 3.3155 0.00000
337 3.3661 0.00000
338 3.4110 0.00000
339 3.4402 0.00000
340 3.5063 0.00000
341 3.5390 0.00000
342 3.5524 0.00000
343 3.5910 0.00000
344 3.6150 0.00000
345 3.6321 0.00000
346 3.7014 0.00000
347 3.7016 0.00000
348 3.7058 0.00000
349 3.8005 0.00000
350 3.8270 0.00000
351 3.8879 0.00000
352 3.8972 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -31.7099 2.00000
3 -31.7098 2.00000
4 -31.6418 2.00000
5 -30.6492 2.00000
6 -30.4829 2.00000
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--------------------------------------------------------------------------------------------------------
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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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
Hartree122646.37780122217.94051************ -0.00000 -0.00000 148.78724
E(xc) -2496.59281 -2499.43355 -2495.54914 0.00000 0.00000 0.74543
Local ************************229441.36929 -0.00000 0.00000 -351.30786
n-local -662.59503 -667.43561 -677.19686 0.00000 0.00000 -2.29737
augment 148.83297 162.25015 153.35217 0.00000 -0.00000 -0.38210
Kinetic 10140.88800 10330.45078 10173.31206 -0.00000 -0.00000 -5.64940
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 0.32272 -0.41278 -6.59752 0.00000 0.00000 7.42773
in kB 0.14033 -0.17950 -2.86888 0.00000 0.00000 3.22989
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
-----------------------------------------------------------------------------------------------
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0.190E+01 -.793E+02 0.301E+01 -.122E+01 0.871E+02 -.395E+01 -.677E+00 -.765E+01 0.805E+00 -.105E-02 -.147E-02 -.659E-02
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0.163E+02 -.106E+02 0.159E+03 -.195E+02 0.125E+02 -.166E+03 0.310E+01 -.177E+01 0.731E+01 -.137E-01 -.610E-02 -.371E-02
0.163E+02 0.106E+02 0.159E+03 -.195E+02 -.125E+02 -.166E+03 0.310E+01 0.177E+01 0.731E+01 -.137E-01 0.610E-02 -.371E-02
-.229E+02 0.125E-12 0.587E+02 0.264E+02 -.778E-15 -.658E+02 -.310E+01 0.000E+00 0.656E+01 -.122E-02 -.300E-13 -.536E-02
0.802E+02 -.156E-12 -.342E+02 -.884E+02 -.139E-14 0.336E+02 0.815E+01 0.000E+00 0.429E+00 0.480E-03 -.326E-13 -.464E-02
-----------------------------------------------------------------------------------------------
-.232E+02 0.799E-11 -.292E+03 0.270E-12 0.156E-13 -.600E-11 0.231E+02 0.000E+00 0.293E+03 0.514E-01 0.900E-12 -.106E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.36296 8.02780 3.08314 -0.053785 0.000000 -0.733804
4.70278 8.02780 5.34655 0.044751 0.000000 -0.813934
5.58920 12.96434 5.26031 0.025038 0.041308 -0.735862
5.58920 3.09126 5.26031 0.025038 -0.041308 -0.735862
0.03864 0.00000 5.27759 -0.000747 0.000000 -0.760249
3.69883 0.00000 3.01417 0.004640 0.000000 -0.665570
2.81240 4.93654 3.10042 -0.013689 0.107594 -0.633235
2.81240 11.11906 3.10042 -0.013689 -0.107594 -0.633235
9.00172 12.04170 4.18036 0.016835 -0.223009 -1.334288
9.00172 4.01390 4.18036 0.016835 0.223009 -1.334288
1.23816 12.04492 9.09014 0.124521 -0.443907 -1.533231
1.23816 4.01068 9.09014 0.124521 0.443907 -1.533231
8.40160 0.00000 9.12262 -0.348700 0.000000 -1.000536
3.60069 8.02780 9.12262 -0.234675 0.000000 -1.115964
5.96322 12.04492 9.15511 0.145063 0.206964 -1.542327
5.96322 4.01068 9.15511 0.145063 -0.206964 -1.542327
8.45951 13.30777 7.22147 -0.332505 0.076651 -2.224276
8.45951 2.74783 7.22147 -0.332505 -0.076651 -2.224276
3.71736 10.77454 7.19336 -0.375940 -0.204040 -2.195512
3.71736 5.28106 7.19336 -0.375940 0.204040 -2.195512
9.54392 5.27997 1.13926 -0.427416 0.638996 -1.068050
9.54392 10.77563 1.13926 -0.427416 -0.638996 -1.068050
4.68424 2.74674 1.16736 0.181612 -0.474137 -1.248983
4.68424 13.30886 1.16736 0.181612 0.474137 -1.248983
1.47713 8.02780 5.00544 -0.104003 0.000000 0.805969
7.68677 8.02780 6.31357 -0.019873 0.000000 0.685318
2.76164 14.26878 5.50870 0.117969 -0.031189 0.859391
2.76164 1.78682 5.50870 0.117969 0.031189 0.859391
6.92447 0.00000 3.35529 -0.107049 0.000000 0.709273
0.71484 0.00000 2.04715 0.028561 0.000000 0.581956
5.63996 6.24098 2.85203 0.181696 -0.096035 0.458271
5.63996 9.81462 2.85203 0.181696 0.096035 0.458271
4.52993 11.88688 7.73942 0.419941 0.413274 1.042403
4.52993 4.16872 7.73942 0.419941 -0.413274 1.042403
9.29698 12.19742 7.71550 0.390052 -0.341124 0.978640
9.29698 3.85818 7.71550 0.390052 0.341124 0.978640
7.05756 13.12503 7.66689 -0.056164 -0.127148 0.692221
7.05756 2.93057 7.66689 -0.056164 0.127148 0.692221
8.99798 14.61914 7.72254 0.152791 0.426151 0.915427
8.99798 1.43646 7.72254 0.152791 -0.426151 0.915427
4.23124 9.47483 7.76212 0.114461 -0.347240 0.954319
4.23124 6.58077 7.76212 0.114461 0.347240 0.954319
2.28760 10.97580 7.59432 0.021138 0.163991 0.786007
2.28760 5.07980 7.59432 0.021138 -0.163991 0.786007
8.52549 13.37869 5.73133 -0.160240 0.052116 1.427479
8.52549 2.67691 5.73133 -0.160240 -0.052116 1.427479
3.86029 10.72097 5.72773 -0.186435 0.084397 1.255921
3.86029 5.33463 5.72773 -0.186435 -0.084397 1.255921
1.74017 8.02780 8.21696 -0.000511 0.000000 0.840229
7.51829 10.77656 4.90027 0.493077 0.190459 1.017271
7.51829 5.27904 4.90027 0.493077 -0.190459 1.017271
1.96749 13.86930 8.43712 0.004002 -0.218908 0.899625
1.96749 2.18630 8.43712 0.004002 0.218908 0.899625
6.82977 10.24039 8.56540 0.318926 0.355720 0.592008
6.82977 5.81521 8.56540 0.318926 -0.355720 0.592008
0.82077 11.02151 5.23008 0.035158 0.073036 0.411977
0.82077 5.03409 5.23008 0.035158 -0.073036 0.411977
2.89355 8.02780 2.34350 -0.531452 0.000000 0.446367
3.87167 3.85908 0.62130 0.040859 -0.001048 -0.057007
3.87167 12.19652 0.62130 0.040859 0.001048 -0.057007
8.70645 4.16962 0.64522 0.099780 0.116927 -0.038200
8.70645 11.88598 0.64522 0.099780 -0.116927 -0.038200
1.34404 5.09723 0.69383 -0.276948 0.152842 0.171129
1.34404 10.95837 0.69383 -0.276948 -0.152842 0.171129
9.00545 6.59134 0.63819 0.303707 -0.702909 0.055077
9.00545 9.46426 0.63819 0.303707 0.702909 0.055077
4.17036 1.44703 0.59860 0.361530 0.688401 0.181802
4.17036 14.60857 0.59860 0.361530 -0.688401 0.181802
6.11400 2.94800 0.76640 -0.506814 -0.195749 0.259180
6.11400 13.10760 0.76640 -0.506814 0.195749 0.259180
9.47794 5.35089 2.62939 0.089909 -0.120491 1.490989
9.47794 10.70471 2.62939 0.089909 0.120491 1.490989
4.54132 2.69317 2.63299 -0.066325 0.000430 1.355124
4.54132 13.36243 2.63299 -0.066325 -0.000430 1.355124
5.46121 8.02780 10.02829 -0.152431 0.000000 0.751694
6.50922 0.00000 8.41181 0.066713 0.000000 1.111129
0.69215 0.00000 9.83344 0.483303 0.000000 1.455975
0.88331 2.74876 3.46046 0.012643 0.233694 0.696768
0.88331 13.30684 3.46046 0.012643 -0.233694 0.696768
5.23388 13.86930 9.80813 -0.569565 -0.449080 0.856544
5.23388 2.18630 9.80813 -0.569565 0.449080 0.856544
0.37160 10.24039 9.67985 -0.282963 0.466025 0.029932
0.37160 5.81521 9.67985 -0.282963 -0.466025 0.029932
7.58083 2.99371 3.13065 0.104906 -0.085972 0.738229
7.58083 13.06189 3.13065 0.104906 0.085972 0.738229
5.50805 0.00000 6.01722 0.016692 0.000000 0.736417
1.65987 8.02780 7.23775 -0.088216 0.000000 -0.918854
0.83200 8.02780 8.57616 0.191803 0.000000 -0.202984
6.85703 10.48284 4.21130 -0.618632 -0.292156 -0.804959
6.85703 5.57276 4.21130 -0.618632 0.292156 -0.804959
7.68342 9.96848 5.44900 0.025686 0.163358 -0.250304
7.68342 6.08712 5.44900 0.025686 -0.163358 -0.250304
2.48164 13.83526 7.58469 0.151930 0.039562 -0.609514
2.48164 2.22034 7.58469 0.151930 -0.039562 -0.609514
1.12252 14.30836 8.18339 -0.218888 0.088518 -0.312780
1.12252 1.74724 8.18339 -0.218888 -0.088518 -0.312780
7.61490 10.21411 7.97623 -0.106591 -0.034083 -0.081905
7.61490 5.84149 7.97623 -0.106591 0.034083 -0.081905
6.12197 9.72515 8.12343 -0.269523 -0.194947 -0.365514
6.12197 6.33045 8.12343 -0.269523 0.194947 -0.365514
0.91379 10.03966 5.14473 -0.006097 -0.094532 -0.163958
0.91379 6.01594 5.14473 -0.006097 0.094532 -0.163958
1.20157 11.22394 6.11266 -0.046253 -0.025426 -0.239974
1.20157 4.83166 6.11266 -0.046253 0.025426 -0.239974
2.49113 8.02780 3.25709 0.656217 0.000000 -0.796569
3.87104 8.02780 2.41410 -0.065813 0.000000 0.083582
5.54151 8.02780 11.00750 -0.101037 0.000000 -0.296805
6.36937 8.02780 9.66909 0.087061 0.000000 -0.220359
6.22106 0.00000 7.45872 -0.346897 0.000000 -1.159046
0.98032 0.00000 10.78653 -0.479869 0.000000 -0.788085
5.67668 0.00000 8.92511 0.256096 0.000000 -0.175498
1.52469 0.00000 9.32014 0.130400 0.000000 -0.181827
1.54457 2.45504 4.14943 -0.180344 0.086605 -0.348941
1.54457 13.60056 4.14943 -0.180344 -0.086605 -0.348941
0.71819 1.94068 2.91173 -0.053904 -0.329828 -0.476582
0.71819 14.11492 2.91173 -0.053904 0.329828 -0.476582
4.71974 13.83526 10.66056 0.198931 -0.035136 -0.505173
4.71974 2.22034 10.66056 0.198931 0.035136 -0.505173
6.07885 14.30836 10.06186 0.482071 0.442955 0.160012
6.07885 1.74724 10.06186 0.482071 -0.442955 0.160012
9.18830 10.21411 10.26902 0.020298 0.080430 0.057190
9.18830 5.84149 10.26902 0.020298 -0.080430 0.057190
1.07940 9.72515 10.12182 0.394013 -0.461899 0.324610
1.07940 6.33045 10.12182 0.394013 0.461899 0.324610
7.48781 2.01186 3.21599 0.007538 -0.046366 -0.167482
7.48781 14.04374 3.21599 0.007538 0.046366 -0.167482
7.20003 3.19614 2.24807 -0.108609 0.157250 -0.573425
7.20003 12.85946 2.24807 -0.108609 -0.157250 -0.573425
5.91047 0.00000 5.10364 0.360676 0.000000 -0.590436
4.53056 0.00000 5.94663 -0.036326 0.000000 -0.099527
-----------------------------------------------------------------------------------
total drift: -0.002439 0.000000 0.017345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -654.4537114824 eV
energy without entropy= -654.3481814367 energy(sigma->0) = -654.40094646
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5389986E+01 (-0.8711134E+02)
number of electron 559.9999946 magnetization
augmentation part 34.8253443 magnetization
free energy = -0.639343306947E+03 energy without entropy= -0.639260486081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9768610E+01 (-0.1562596E+02)
number of electron 559.9999938 magnetization
augmentation part 33.4532725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
0.7654
free energy = -0.649111916579E+03 energy without entropy= -0.649074696954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2586982E+01 (-0.4090407E+02)
number of electron 559.9999958 magnetization
augmentation part 35.5338205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
0.9100 0.4374
free energy = -0.651698898685E+03 energy without entropy= -0.651688928551E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.4418917E+01 (-0.5030863E+01)
number of electron 559.9999955 magnetization
augmentation part 34.0246598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5566
0.9231 0.3733 0.3733
free energy = -0.647279981653E+03 energy without entropy= -0.647217182666E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2264121E+01 (-0.3689391E+01)
number of electron 559.9999954 magnetization
augmentation part 35.1218950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
0.8379 0.6930 0.6930 0.1963
free energy = -0.645015860861E+03 energy without entropy= -0.644986265531E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2963128E+01 (-0.5811594E+00)
number of electron 559.9999951 magnetization
augmentation part 34.6141098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6959
1.0578 1.0578 0.6336 0.5375 0.1929
free energy = -0.642052732619E+03 energy without entropy= -0.641993484330E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1839554E+00 (-0.1754548E+01)
number of electron 559.9999958 magnetization
augmentation part 34.1986879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
1.1769 1.1769 0.6051 0.6051 0.2045 0.1698
free energy = -0.641868777185E+03 energy without entropy= -0.641838094342E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.5476735E+00 (-0.3472437E+00)
number of electron 559.9999954 magnetization
augmentation part 34.2813929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
1.3895 1.3895 0.7282 0.6054 0.1917 0.2258 0.2258
free energy = -0.641321103714E+03 energy without entropy= -0.641211952272E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1717494E+01 (-0.3205728E+01)
number of electron 559.9999953 magnetization
augmentation part 34.0903899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6545
1.4706 1.4706 0.6254 0.6254 0.3249 0.3249 0.1793 0.2153
free energy = -0.643038597509E+03 energy without entropy= -0.642993102351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.6076787E+00 (-0.1012557E+00)
number of electron 559.9999957 magnetization
augmentation part 34.1938563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
1.5340 1.5340 0.6579 0.6579 0.4708 0.4708 0.1907 0.2090 0.2090
free energy = -0.642430918824E+03 energy without entropy= -0.642383023541E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4924687E+00 (-0.1425783E+00)
number of electron 559.9999956 magnetization
augmentation part 34.2852142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
2.0361 1.2719 0.9183 0.9183 0.6283 0.3886 0.2336 0.2336 0.1873 0.2202
free energy = -0.641938450147E+03 energy without entropy= -0.641913916948E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.5117751E+00 (-0.1146519E+00)
number of electron 559.9999957 magnetization
augmentation part 34.4812354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
2.1645 1.1074 1.1074 0.9616 0.8526 0.5959 0.4036 0.2369 0.2369 0.1893
0.2329
free energy = -0.641426675022E+03 energy without entropy= -0.641391390439E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3336316E+00 (-0.5940263E-01)
number of electron 559.9999954 magnetization
augmentation part 34.4284091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
2.2308 1.1832 1.1832 0.8334 0.8334 0.5617 0.5617 0.3632 0.2363 0.2363
0.1893 0.2303
free energy = -0.641093043386E+03 energy without entropy= -0.641028841314E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3100845E-01 (-0.2093821E+00)
number of electron 559.9999950 magnetization
augmentation part 34.4423214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
2.3871 1.1011 1.1011 0.9021 0.9021 0.5247 0.5247 0.4336 0.4336 0.2354
0.2354 0.1890 0.2286
free energy = -0.641124051834E+03 energy without entropy= -0.641084095439E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1281733E+00 (-0.6067076E-01)
number of electron 559.9999951 magnetization
augmentation part 34.4529111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
2.4228 1.0510 1.0510 0.9767 0.9767 0.6766 0.6766 0.5312 0.3745 0.3745
0.2357 0.2357 0.2268 0.1890
free energy = -0.640995878500E+03 energy without entropy= -0.640918008379E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3421109E-01 (-0.1237639E-01)
number of electron 559.9999953 magnetization
augmentation part 34.4368923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.4229 1.0107 1.0107 1.0217 1.0217 0.9030 0.9030 0.5322 0.4646 0.3384
0.3384 0.2357 0.2357 0.1890 0.2271
free energy = -0.640961667413E+03 energy without entropy= -0.640894575861E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1974237E-01 (-0.1244064E-01)
number of electron 559.9999954 magnetization
augmentation part 34.3827238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
2.4579 1.3592 1.3592 0.9825 0.9825 0.9514 0.9514 0.5342 0.5342 0.5335
0.3625 0.3625 0.2359 0.2359 0.1890 0.2267
free energy = -0.640941925048E+03 energy without entropy= -0.640857786502E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1849011E-01 (-0.1380191E-01)
number of electron 559.9999954 magnetization
augmentation part 34.4364581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
2.5075 1.4616 1.4616 1.0015 1.0015 0.9575 0.8545 0.5940 0.5940 0.5212
0.3617 0.3617 0.2358 0.2358 0.1890 0.2263 0.2411
free energy = -0.640923434934E+03 energy without entropy= -0.640832674154E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1895000E-02 (-0.2072422E-02)
number of electron 559.9999953 magnetization
augmentation part 34.3792360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7422
2.4844 1.5245 1.5245 0.9834 0.9834 0.9644 0.7909 0.6210 0.6210 0.5731
0.3636 0.3636 0.2358 0.2358 0.1890 0.2265 0.3374 0.3374
free energy = -0.640921539933E+03 energy without entropy= -0.640811250328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3362598E-02 (-0.1610199E-02)
number of electron 559.9999954 magnetization
augmentation part 34.3870309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
2.4701 1.6046 1.6046 1.1248 1.1248 0.8043 0.8043 0.8824 0.8286 0.5341
0.5341 0.4884 0.3701 0.3701 0.2358 0.2358 0.1890 0.2265 0.2762
free energy = -0.640924902532E+03 energy without entropy= -0.640821315467E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1544638E-02 (-0.1183409E-01)
number of electron 559.9999953 magnetization
augmentation part 34.3709584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
2.4521 1.6829 1.6829 1.1971 1.1971 0.8203 0.8203 0.9206 0.7608 0.5563
0.5563 0.5066 0.3693 0.3693 0.2358 0.2358 0.2697 0.2265 0.1890 0.1934
free energy = -0.640923357894E+03 energy without entropy= -0.640805612723E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2695641E-02 (-0.9998065E-03)
number of electron 559.9999953 magnetization
augmentation part 34.3938169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7660
2.4239 1.7959 1.7959 1.2649 1.2649 0.8749 0.8749 0.8120 0.8120 0.6082
0.6082 0.4949 0.3676 0.3676 0.2358 0.2358 0.1890 0.2265 0.2809 0.2809
0.2721
free energy = -0.640920662252E+03 energy without entropy= -0.640812265254E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1315823E-02 (-0.4539148E-03)
number of electron 559.9999953 magnetization
augmentation part 34.3755041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
2.6241 1.8214 1.8214 1.2322 1.2322 0.9584 0.9584 0.9063 0.9063 0.6405
0.6405 0.5564 0.5564 0.3729 0.3729 0.3840 0.2358 0.2358 0.2899 0.2266
0.1890 0.1991
free energy = -0.640921978075E+03 energy without entropy= -0.640809307077E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1908925E-02 (-0.1104039E-02)
number of electron 559.9999953 magnetization
augmentation part 34.3798493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8004
2.6971 1.7292 1.7292 1.2540 1.2540 1.2082 1.2082 0.8270 0.8270 0.6143
0.6143 0.7388 0.7136 0.5003 0.3728 0.3728 0.2358 0.2358 0.3697 0.1890
0.2859 0.2266 0.2056
free energy = -0.640920069150E+03 energy without entropy= -0.640808538846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.6120548E-03 (-0.1005837E-03)
number of electron 559.9999953 magnetization
augmentation part 34.3666100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
2.8461 1.7414 1.6176 1.6176 1.1488 1.1488 1.1817 0.9221 0.9221 0.9017
0.6292 0.6292 0.6409 0.6409 0.5196 0.3728 0.3728 0.2358 0.2358 0.3696
0.2873 0.1890 0.2266 0.2038
free energy = -0.640920681205E+03 energy without entropy= -0.640806231576E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.7426442E-04 (-0.5581789E-03)
number of electron 559.9999953 magnetization
augmentation part 34.3994926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
2.7637 2.1225 1.7399 1.7399 1.1919 1.1919 1.2966 0.9426 0.9426 0.7253
0.7253 0.6353 0.6353 0.6045 0.5203 0.4552 0.3728 0.3728 0.2358 0.2358
0.3644 0.1890 0.2266 0.2891 0.2036
free energy = -0.640920606941E+03 energy without entropy= -0.640815418636E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.9907273E-04 (-0.9423408E-04)
number of electron 559.9999953 magnetization
augmentation part 34.3994926 magnetization
free energy = -0.640920507868E+03 energy without entropy= -0.640813635009E+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 -37.7989 2 -39.2356 3 -39.1222 4 -39.1222 5 -39.5851
6 -37.6341 7 -37.6800 8 -37.6800 9 -42.1746 10 -42.1746
11 -45.5899 12 -45.5899 13 -45.1329 14 -45.0977 15 -45.6006
16 -45.6006 17-100.5372 18-100.5372 19-100.3541 20-100.3541
21 -96.4420 22 -96.4420 23 -96.4509 24 -96.4509 25 -97.6781
26 -97.5479 27 -97.4710 28 -97.4710 29 -96.6971 30 -95.3005
31 -95.7278 32 -95.7278 33 -79.3200 34 -79.3200 35 -79.5125
36 -79.5125 37 -79.8485 38 -79.8485 39 -79.7891 40 -79.7891
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51 -78.3558 52 -80.4043 53 -80.4043 54 -81.0636 55 -81.0636
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96 -43.6437 97 -44.4147 98 -44.4147 99 -43.8366 100 -43.8366
101 -42.3280 102 -42.3280 103 -43.1845 104 -43.1845 105 -41.8681
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121 -45.4092 122 -45.4092 123 -44.3475 124 -44.3475 125 -41.3976
126 -41.3976 127 -40.3244 128 -40.3244 129 -41.6267 130 -42.9017
E-fermi : -2.5017 XC(G=0): -4.2449 alpha+bet : -3.1975
Fermi energy: -2.5016728173
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1192961
Edisp (eV): -9.73135
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 113124.84544112189.34880************ -0.00000 0.00000 168.52065
Hartree122334.28054121883.90126************ -0.00000 -0.00000 161.83188
E(xc) -2498.21095 -2501.00670 -2496.92991 0.00000 -0.00000 0.79494
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n-local -661.20033 -666.72576 -657.15515 -0.00000 0.00000 -3.76636
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.69708 -11.81396 -8.39903 -0.00000 0.00000 0.38919
-------------------------------------------------------------------------------------
Total -4.95474 -2.71653 29.33086 0.00000 0.00000 -6.80948
in kB -2.15453 -1.18126 12.75431 0.00000 0.00000 -2.96105
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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.36037 8.02780 3.04774 0.037522 0.000000 -0.669200
4.70493 8.02780 5.30729 0.187856 0.000000 -0.665120
5.59040 12.96633 5.22481 -0.042068 0.076736 -0.706166
5.59040 3.08927 5.22481 -0.042068 -0.076736 -0.706166
0.03860 0.00000 5.24091 0.130612 0.000000 -0.652451
3.69905 0.00000 2.98206 0.003380 0.000000 -0.664385
2.81174 4.94173 3.06987 -0.102527 0.010214 -0.739240
2.81174 11.11387 3.06987 -0.102527 -0.010214 -0.739240
9.00253 12.03094 4.11599 0.217133 -0.682382 -1.197294
9.00253 4.02466 4.11599 0.217133 0.682382 -1.197294
1.24416 12.02350 9.01617 0.003288 -0.304443 -1.395606
1.24416 4.03210 9.01617 0.003288 0.304443 -1.395606
8.38478 0.00000 9.07436 0.101955 0.000000 -0.599441
3.58936 8.02780 9.06879 -0.138534 0.000000 -0.628624
5.97021 12.05490 9.08071 0.235694 0.350543 -1.305073
5.97021 4.00070 9.08071 0.235694 -0.350543 -1.305073
8.44347 13.31146 7.11416 0.455740 -0.944155 14.553553
8.44347 2.74414 7.11416 0.455740 0.944155 14.553553
3.69922 10.76470 7.08745 -0.128858 1.047209 15.278275
3.69922 5.29090 7.08745 -0.128858 -1.047209 15.278275
9.52330 5.31079 1.08773 0.739385 -2.059156 2.971484
9.52330 10.74481 1.08773 0.739385 2.059156 2.971484
4.69300 2.72387 1.10711 -0.937018 1.544423 3.172213
4.69300 13.33173 1.10711 -0.937018 -1.544423 3.172213
1.47211 8.02780 5.04432 0.060940 0.000000 0.917851
7.68581 8.02780 6.34663 -0.104210 0.000000 0.633312
2.76733 14.26727 5.55016 0.084204 -0.067629 0.925595
2.76733 1.78833 5.55016 0.084204 0.067629 0.925595
6.91931 0.00000 3.38951 -0.185919 0.000000 0.873560
0.71621 0.00000 2.07523 -0.014299 0.000000 0.680982
5.64873 6.23634 2.87413 0.320445 -0.232841 0.706888
5.64873 9.81926 2.87413 0.320445 0.232841 0.706888
4.55019 11.90682 7.78971 -1.552978 -1.621346 -1.488907
4.55019 4.14878 7.78971 -1.552978 1.621346 -1.488907
9.31579 12.18096 7.76271 -1.430333 1.523282 -1.185673
9.31579 3.87464 7.76271 -1.430333 -1.523282 -1.185673
7.05485 13.11890 7.70029 1.056108 0.234658 -0.848155
7.05485 2.93670 7.70029 1.056108 -0.234658 -0.848155
9.00535 14.63970 7.76670 -0.378115 -1.235188 -0.858157
9.00535 1.41590 7.76670 -0.378115 1.235188 -0.858157
4.23677 9.45807 7.80816 -0.338254 1.279764 -1.083805
4.23677 6.59753 7.80816 -0.338254 -1.279764 -1.083805
2.28862 10.98371 7.63224 1.078515 -0.296794 -0.847608
2.28862 5.07189 7.63224 1.078515 0.296794 -0.847608
8.51776 13.38121 5.80020 0.412066 0.437066 -10.190573
8.51776 2.67439 5.80020 0.412066 -0.437066 -10.190573
3.85129 10.72504 5.78832 0.913603 -0.317225 -10.723112
3.85129 5.33056 5.78832 0.913603 0.317225 -10.723112
1.74014 8.02780 8.25749 0.826318 0.000000 -2.384559
7.54208 10.78575 4.94934 -1.411835 1.005706 -1.467671
7.54208 5.26985 4.94934 -1.411835 -1.005706 -1.467671
1.96768 13.85874 8.48052 0.051134 0.371467 -1.210766
1.96768 2.19686 8.48052 0.051134 -0.371467 -1.210766
6.84515 10.25755 8.59396 -0.863162 -0.862045 -0.555304
6.84515 5.79805 8.59396 -0.863162 0.862045 -0.555304
0.82247 11.02503 5.24995 -0.419637 -0.504236 -1.074714
0.82247 5.03057 5.24995 -0.419637 0.504236 -1.074714
2.86792 8.02780 2.36503 2.099803 0.000000 -3.089580
3.87364 3.85903 0.61855 0.037487 0.060889 0.035062
3.87364 12.19657 0.61855 0.037487 -0.060889 0.035062
8.71127 4.17526 0.64338 -0.176722 -0.324427 -0.122757
8.71127 11.88034 0.64338 -0.176722 0.324427 -0.122757
1.33068 5.10460 0.70209 0.151302 0.044444 0.002900
1.33068 10.95100 0.70209 0.151302 -0.044444 0.002900
9.02010 6.55743 0.64085 -0.960449 2.380173 -0.874251
9.02010 9.49817 0.64085 -0.960449 -2.380173 -0.874251
4.18780 1.48024 0.60737 -0.648341 -1.780236 -0.747303
4.18780 14.57536 0.60737 -0.648341 1.780236 -0.747303
6.08955 2.93855 0.77891 1.510001 0.182292 -0.070338
6.08955 13.11705 0.77891 1.510001 -0.182292 -0.070338
9.48228 5.34508 2.70132 0.099538 0.239279 -1.535400
9.48228 10.71052 2.70132 0.099538 -0.239279 -1.535400
4.53812 2.69319 2.69836 0.119433 0.058286 -1.658949
4.53812 13.36241 2.69836 0.119433 -0.058286 -1.658949
5.45385 8.02780 10.06455 0.495977 0.000000 -2.617748
6.51244 0.00000 8.46542 0.868254 0.000000 -2.528196
0.71546 0.00000 9.90368 -1.223509 0.000000 -6.840764
0.88392 2.76003 3.49407 -1.276431 -0.872561 -1.320096
0.88392 13.29557 3.49407 -1.276431 0.872561 -1.320096
5.20641 13.84763 9.84945 3.227655 0.187421 -2.349449
5.20641 2.20797 9.84945 3.227655 -0.187421 -2.349449
0.35795 10.26288 9.68129 1.461501 -0.420895 0.671950
0.35795 5.79272 9.68129 1.461501 0.420895 0.671950
7.58589 2.98956 3.16626 -0.843821 0.286700 -1.404293
7.58589 13.06604 3.16626 -0.843821 -0.286700 -1.404293
5.50885 0.00000 6.05275 0.580078 0.000000 -0.816354
1.65561 8.02780 7.19342 0.137664 0.000000 1.453318
0.84126 8.02780 8.56637 -1.088583 0.000000 0.405890
6.82718 10.46875 4.17246 0.701556 0.322607 0.595783
6.82718 5.58685 4.17246 0.701556 -0.322607 0.595783
7.68465 9.97636 5.43692 0.395175 -1.116498 0.671602
7.68465 6.07924 5.43692 0.395175 1.116498 0.671602
2.48897 13.83717 7.55529 -0.565290 0.043286 0.952649
2.48897 2.21843 7.55529 -0.565290 -0.043286 0.952649
1.11196 14.31263 8.16830 0.414360 -0.448188 0.248852
1.11196 1.74297 8.16830 0.414360 0.448188 0.248852
7.60976 10.21247 7.97228 -0.059722 0.095986 0.118643
7.60976 5.84313 7.97228 -0.059722 -0.095986 0.118643
6.10897 9.71574 8.10579 0.807974 0.825995 0.684845
6.10897 6.33986 8.10579 0.807974 -0.825995 0.684845
0.91349 10.03510 5.13682 -0.120242 0.388073 -0.055464
0.91349 6.02050 5.13682 -0.120242 -0.388073 -0.055464
1.19934 11.22272 6.10108 0.373710 0.231184 1.193664
1.19934 4.83288 6.10108 0.373710 -0.231184 1.193664
2.52279 8.02780 3.21866 -1.015258 0.000000 2.917156
3.86786 8.02780 2.41813 -0.995809 0.000000 -0.074896
5.53663 8.02780 10.99318 0.231546 0.000000 2.359660
6.37357 8.02780 9.65846 -1.023813 0.000000 0.393679
6.20432 0.00000 7.40281 0.102855 0.000000 1.008383
0.95717 0.00000 10.74851 1.849514 0.000000 6.273665
5.68904 0.00000 8.91664 -1.534969 0.000000 0.947950
1.53098 0.00000 9.31137 -0.865800 0.000000 0.896122
1.53587 2.45922 4.13259 0.887996 -0.346845 0.696032
1.53587 13.59638 4.13259 0.887996 0.346845 0.696032
0.71559 1.92477 2.88873 0.236560 0.868529 0.480228
0.71559 14.13083 2.88873 0.236560 -0.868529 0.480228
4.72933 13.83356 10.63619 -1.778712 -0.009629 2.974200
4.72933 2.22204 10.63619 -1.778712 0.009629 2.974200
6.10211 14.32973 10.06958 -1.166265 -0.359597 -0.166950
6.10211 1.72587 10.06958 -1.166265 0.359597 -0.166950
9.18928 10.21799 10.27178 -0.327113 0.049401 0.276122
9.18928 5.83761 10.27178 -0.327113 -0.049401 0.276122
1.09841 9.70287 10.13748 -0.866206 0.443799 -0.499837
1.09841 6.35273 10.13748 -0.866206 -0.443799 -0.499837
7.48818 2.00963 3.20791 0.018323 -0.197329 -0.077758
7.48818 14.04597 3.20791 0.018323 0.197329 -0.077758
7.19479 3.20373 2.22041 0.571075 -0.200537 1.272292
7.19479 12.85187 2.22041 0.571075 0.200537 1.272292
5.92787 0.00000 5.07515 -0.011319 0.000000 0.814908
4.52881 0.00000 5.94183 0.114021 0.000000 0.210558
-----------------------------------------------------------------------------------
total drift: 0.013980 0.000000 -0.061290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -650.6518570180 eV
energy without entropy= -650.5449841591 energy(sigma->0) = -650.59842059
d Force =-0.4432467E+01[-0.143E+02, 0.545E+01] d Energy =-0.3801854E+01-0.631E+00
d Force = 0.3186597E+03[ 0.288E+03, 0.350E+03] d Ewald = 0.3204562E+03-0.180E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 3.801854 1 .order 4.432467 -5.450413 14.315348
(g-gl).g = 0.545E+01 g.g = 0.545E+01 gl.gl = 0.000E+00
g(Force) = 0.545E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.31721 (harmonic = 0.27575) maximal distance =0.02281675
next E = -655.338305 (d E = -0.88459)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3960740E+01 (-0.4083729E+02)
number of electron 560.0000029 magnetization
augmentation part 34.1141736 magnetization
free energy = -0.644881347155E+03 energy without entropy= -0.644829674166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4065753E+01 (-0.6402849E+01)
number of electron 560.0000033 magnetization
augmentation part 35.3283064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7710
0.7710
free energy = -0.648947100102E+03 energy without entropy= -0.648901841743E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1861681E+01 (-0.1059870E+02)
number of electron 560.0000023 magnetization
augmentation part 32.7102810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6202
0.9874 0.2531
free energy = -0.650808780911E+03 energy without entropy= -0.650741020645E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4467734E+01 (-0.9357891E+01)
number of electron 560.0000034 magnetization
augmentation part 34.6765950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
1.0732 0.6249 0.2003
free energy = -0.646341047279E+03 energy without entropy= -0.646286963382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.8898505E+00 (-0.2411871E+01)
number of electron 560.0000028 magnetization
augmentation part 34.1877019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
1.1960 0.7223 0.2173 0.1679
free energy = -0.647230897773E+03 energy without entropy= -0.647189833288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1292348E+01 (-0.1063027E+01)
number of electron 560.0000029 magnetization
augmentation part 34.7236590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7054
1.7310 1.0414 0.2942 0.2942 0.1663
free energy = -0.645938550248E+03 energy without entropy= -0.645856543916E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8732747E-02 (-0.8624591E+00)
number of electron 560.0000037 magnetization
augmentation part 34.1846756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.0368 1.1196 0.4413 0.2303 0.2303 0.1653
free energy = -0.645947282995E+03 energy without entropy= -0.645878601600E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1891193E+00 (-0.2386878E+00)
number of electron 560.0000030 magnetization
augmentation part 34.1679334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
2.1129 1.1550 0.6611 0.2593 0.2593 0.1856 0.1856
free energy = -0.645758163666E+03 energy without entropy= -0.645694650787E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1204302E+00 (-0.4533864E-01)
number of electron 560.0000029 magnetization
augmentation part 34.1835226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
2.2285 1.3154 0.6825 0.3746 0.3746 0.1731 0.2234 0.2234
free energy = -0.645637733482E+03 energy without entropy= -0.645538980596E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1676950E-01 (-0.1258863E+00)
number of electron 560.0000032 magnetization
augmentation part 34.4674989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.4573 1.2749 0.7270 0.7270 0.2763 0.2763 0.2118 0.1800 0.1800
free energy = -0.645654502977E+03 energy without entropy= -0.645563450268E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3593387E-01 (-0.9021628E-01)
number of electron 560.0000031 magnetization
augmentation part 34.3668711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.5333 1.2831 0.8331 0.8331 0.2786 0.2786 0.2312 0.2312 0.1658 0.1658
free energy = -0.645618569108E+03 energy without entropy= -0.645531311621E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2015990E-01 (-0.1005440E-01)
number of electron 560.0000031 magnetization
augmentation part 34.3268974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7366
2.7010 1.5877 0.8527 0.8527 0.7363 0.2749 0.2749 0.2421 0.2421 0.1693
0.1693
free energy = -0.645598409206E+03 energy without entropy= -0.645498902065E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3910637E-02 (-0.7203875E-02)
number of electron 560.0000032 magnetization
augmentation part 34.3765631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
2.6872 1.4546 1.0407 1.0407 0.5431 0.5431 0.2850 0.2850 0.2430 0.2430
0.1680 0.1680
free energy = -0.645594498569E+03 energy without entropy= -0.645485145196E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1834278E-02 (-0.8381357E-02)
number of electron 560.0000031 magnetization
augmentation part 34.3453638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
2.7819 1.7276 0.9374 0.9374 0.7221 0.7221 0.4283 0.2866 0.2866 0.2391
0.2391 0.1677 0.1677
free energy = -0.645592664290E+03 energy without entropy= -0.645483227942E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5742500E-03 (-0.3593756E-02)
number of electron 560.0000031 magnetization
augmentation part 34.3869000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.7603 1.6364 1.1030 1.1030 0.7272 0.7272 0.3886 0.3886 0.2874 0.2874
0.2379 0.2379 0.1677 0.1677
free energy = -0.645592090040E+03 energy without entropy= -0.645484325995E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7719090E-03 (-0.1350479E-02)
number of electron 560.0000031 magnetization
augmentation part 34.3625323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.7245 1.5996 1.5996 1.0491 0.8141 0.8141 0.6396 0.3799 0.2871 0.2871
0.2978 0.2369 0.2369 0.1677 0.1677
free energy = -0.645591318131E+03 energy without entropy= -0.645480410807E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.3107686E-03 (-0.5424525E-03)
number of electron 560.0000031 magnetization
augmentation part 34.3513073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
2.6746 2.2452 1.4828 1.1524 0.9137 0.9137 0.5510 0.5510 0.4354 0.2854
0.2854 0.1677 0.1677 0.2368 0.2368 0.2658
free energy = -0.645591628900E+03 energy without entropy= -0.645481445173E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.2654271E-04 (-0.3550503E-03)
number of electron 560.0000031 magnetization
augmentation part 34.3856115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8065
2.6395 2.1014 2.1014 1.1329 0.8631 0.8631 0.9097 0.5140 0.4672 0.4672
0.2849 0.2849 0.2726 0.2367 0.2367 0.1677 0.1677
free energy = -0.645591602357E+03 energy without entropy= -0.645482494243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.1477591E-04 (-0.1984055E-03)
number of electron 560.0000031 magnetization
augmentation part 34.3575310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8351
2.4749 2.4749 2.2675 1.1952 1.0069 0.9054 0.9054 0.6670 0.6670 0.4077
0.4077 0.2847 0.2847 0.1677 0.1677 0.2367 0.2367 0.2734
free energy = -0.645591587581E+03 energy without entropy= -0.645480188121E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.8610674E-05 (-0.4380399E-04)
number of electron 560.0000031 magnetization
augmentation part 34.3575310 magnetization
free energy = -0.645591578971E+03 energy without entropy= -0.645481065122E+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 -37.8672 2 -38.9868 3 -39.0183 4 -39.0183 5 -39.4229
6 -37.7002 7 -37.6752 8 -37.6752 9 -42.2635 10 -42.2635
11 -45.7988 12 -45.7988 13 -45.4364 14 -45.3821 15 -45.7945
16 -45.7945 17-100.3985 18-100.3985 19-100.0983 20-100.0983
21 -96.6250 22 -96.6250 23 -96.6112 24 -96.6112 25 -97.5217
26 -97.6259 27 -97.3752 28 -97.3752 29 -96.4880 30 -95.3191
31 -95.5564 32 -95.5564 33 -79.7078 34 -79.7078 35 -79.9229
36 -79.9229 37 -79.9615 38 -79.9615 39 -80.1278 40 -80.1278
41 -79.8748 42 -79.8748 43 -79.8239 44 -79.8239 45 -79.9174
46 -79.9174 47 -79.4508 48 -79.4508 49 -80.5524 50 -78.5133
51 -78.5133 52 -80.6547 53 -80.6547 54 -81.2130 55 -81.2130
56 -79.0254 57 -79.0254 58 -76.5994 59 -76.7547 60 -76.7547
61 -76.6771 62 -76.6771 63 -76.7483 64 -76.7483 65 -76.6910
66 -76.6910 67 -76.7525 68 -76.7525 69 -76.7589 70 -76.7589
71 -76.5443 72 -76.5443 73 -76.4943 74 -76.4943 75 -81.9031
76 -80.5307 77 -82.0075 78 -77.9900 79 -77.9900 80 -81.8512
81 -81.8512 82 -81.8079 83 -81.8079 84 -77.7602 85 -77.7602
86 -79.1931 87 -43.3263 88 -44.5269 89 -40.9887 90 -40.9887
91 -42.3844 92 -42.3844 93 -43.3082 94 -43.3082 95 -44.1329
96 -44.1329 97 -44.6072 98 -44.6072 99 -44.3571 100 -44.3571
101 -42.3799 102 -42.3799 103 -42.8730 104 -42.8730 105 -40.8784
106 -40.3325 107 -45.6834 108 -45.3843 109 -42.8911 110 -45.9145
111 -44.6948 112 -45.4243 113 -41.7007 114 -41.7007 115 -40.9100
116 -40.9100 117 -45.5224 118 -45.5224 119 -44.8955 120 -44.8955
121 -45.4101 122 -45.4101 123 -44.8910 124 -44.8910 125 -41.2638
126 -41.2638 127 -40.6572 128 -40.6572 129 -41.9388 130 -42.8618
E-fermi : -2.6339 XC(G=0): -4.1920 alpha+bet : -3.1975
Fermi energy: -2.6339217397
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.1423 2.00000
2 -31.7467 2.00000
3 -31.7466 2.00000
4 -31.7245 2.00000
5 -30.5816 2.00000
6 -30.4326 2.00000
7 -30.4026 2.00000
8 -30.4025 2.00000
9 -28.7939 2.00000
10 -28.7884 2.00000
11 -28.4836 2.00000
12 -28.4793 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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-0.014 0.068 0.000 -0.091 3.073 0.000 0.086 -1.091 0.000 0.000 -0.024 0.009 0.034
0.000 0.000 -1.290 0.000 0.000 1.283 0.000 0.000 0.003 -0.027 0.000 0.000 0.000
0.129 -0.040 0.000 -1.022 0.086 0.000 1.056 -0.081 0.000 0.000 -0.007 0.016 0.013
0.014 -0.059 0.000 0.086 -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 0.003 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 -0.004 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 0.034 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: 1192876
Edisp (eV): -9.72549
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 113426.72673112494.92857************ -0.00000 0.00000 203.31927
Hartree122548.81325122113.53231************ -0.00000 -0.00000 152.85171
E(xc) -2496.66184 -2499.48893 -2495.46500 0.00000 -0.00000 0.76005
Local ************************229173.77075 0.00000 -0.00000 -346.83009
n-local -662.16777 -667.67317 -673.20282 0.00000 -0.00000 -2.54452
augment 149.16870 162.27948 153.21825 -0.00000 -0.00000 -0.28725
Kinetic 10145.95574 10333.26125 10160.43570 -0.00000 0.00000 -4.65727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.63530 -11.69061 -8.21646 0.00000 -0.00000 0.40644
-------------------------------------------------------------------------------------
Total -3.25533 -3.54687 -4.43051 0.00000 0.00000 3.01833
in kB -1.41556 -1.54233 -1.92658 0.00000 0.00000 1.31250
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
-----------------------------------------------------------------------------------------------
0.746E+02 0.209E-11 0.607E+03 -.750E+02 -.142E-13 -.611E+03 0.396E+00 0.000E+00 0.288E+01 -.309E-02 -.198E-12 0.395E-01
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0.183E+01 -.789E+02 0.384E+01 -.122E+01 0.865E+02 -.482E+01 -.649E+00 -.755E+01 0.873E+00 -.502E-03 0.338E-03 0.416E-02
-.176E+02 -.116E+02 -.896E+02 0.210E+02 0.135E+02 0.973E+02 -.327E+01 -.185E+01 -.749E+01 -.338E-03 -.335E-03 0.444E-02
-.176E+02 0.116E+02 -.896E+02 0.210E+02 -.135E+02 0.973E+02 -.327E+01 0.185E+01 -.749E+01 -.338E-03 0.335E-03 0.444E-02
0.243E+02 0.673E-13 0.148E+02 -.277E+02 -.177E-14 -.739E+01 0.352E+01 0.000E+00 -.725E+01 0.105E-03 -.253E-13 0.378E-02
-.779E+02 0.496E-13 0.110E+03 0.855E+02 0.704E-14 -.110E+03 -.795E+01 0.000E+00 -.127E+00 0.454E-03 -.195E-13 0.317E-02
-.692E+01 -.312E-12 -.235E+03 0.746E+01 0.207E-16 0.244E+03 -.525E+00 0.000E+00 -.859E+01 -.282E-04 -.353E-13 -.365E-02
-.819E+02 0.578E-12 -.120E+03 0.890E+02 0.126E-14 0.117E+03 -.737E+01 0.000E+00 0.321E+01 0.117E-03 -.278E-13 0.961E-03
0.240E+02 -.147E-12 -.353E+02 -.258E+02 0.300E-14 0.291E+02 0.168E+01 0.000E+00 0.606E+01 0.252E-03 0.534E-14 0.566E-02
-.264E+02 -.584E-12 -.235E+03 0.289E+02 -.112E-14 0.244E+03 -.236E+01 0.000E+00 -.854E+01 -.496E-03 0.106E-13 -.328E-02
0.806E+02 -.154E-12 -.168E+03 -.883E+02 0.129E-14 0.172E+03 0.737E+01 0.000E+00 -.440E+01 0.968E-03 0.159E-13 0.359E-02
-.788E+02 0.814E-13 -.101E+03 0.853E+02 -.230E-14 0.965E+02 -.667E+01 0.000E+00 0.448E+01 -.214E-03 0.173E-13 0.195E-02
-.468E+02 0.287E+02 -.386E+01 0.521E+02 -.309E+02 0.903E+01 -.516E+01 0.216E+01 -.522E+01 -.364E-03 -.494E-04 0.392E-02
-.468E+02 -.287E+02 -.386E+01 0.521E+02 0.309E+02 0.903E+01 -.516E+01 -.216E+01 -.522E+01 -.364E-03 0.494E-04 0.392E-02
0.130E+02 0.631E+02 0.130E+03 -.141E+02 -.687E+02 -.135E+03 0.124E+01 0.570E+01 0.421E+01 -.138E-04 -.494E-03 0.319E-02
0.130E+02 -.631E+02 0.130E+03 -.141E+02 0.687E+02 -.135E+03 0.124E+01 -.570E+01 0.421E+01 -.138E-04 0.494E-03 0.319E-02
0.488E+02 0.130E+01 -.220E+03 -.536E+02 -.157E+01 0.228E+03 0.449E+01 0.252E+00 -.708E+01 0.102E-02 0.172E-02 -.289E-02
0.488E+02 -.130E+01 -.220E+03 -.536E+02 0.157E+01 0.228E+03 0.449E+01 -.252E+00 -.708E+01 0.102E-02 -.172E-02 -.289E-02
-.606E+02 -.322E+02 -.177E+03 0.668E+02 0.357E+02 0.178E+03 -.634E+01 -.335E+01 -.159E+01 -.565E-04 0.152E-02 -.426E-03
-.606E+02 0.322E+02 -.177E+03 0.668E+02 -.357E+02 0.178E+03 -.634E+01 0.335E+01 -.159E+01 -.565E-04 -.152E-02 -.426E-03
0.656E+02 0.589E+01 -.200E+03 -.723E+02 -.607E+01 0.205E+03 0.662E+01 0.229E+00 -.476E+01 0.620E-03 -.190E-02 -.158E-02
0.656E+02 -.589E+01 -.200E+03 -.723E+02 0.607E+01 0.205E+03 0.662E+01 -.229E+00 -.476E+01 0.620E-03 0.190E-02 -.158E-02
-.525E+02 0.409E+02 -.190E+03 0.579E+02 -.450E+02 0.193E+03 -.551E+01 0.398E+01 -.320E+01 -.321E-03 -.163E-02 -.711E-03
-.525E+02 -.409E+02 -.190E+03 0.579E+02 0.450E+02 0.193E+03 -.551E+01 -.398E+01 -.320E+01 -.321E-03 0.163E-02 -.711E-03
-.205E+01 0.817E+02 0.722E+02 0.134E+01 -.895E+02 -.718E+02 0.718E+00 0.771E+01 -.554E+00 0.703E-03 -.166E-03 0.360E-02
-.205E+01 -.817E+02 0.722E+02 0.134E+01 0.895E+02 -.718E+02 0.718E+00 -.771E+01 -.554E+00 0.703E-03 0.166E-03 0.360E-02
0.148E+02 -.101E+02 0.157E+03 -.175E+02 0.118E+02 -.164E+03 0.284E+01 -.164E+01 0.680E+01 0.432E-04 -.276E-03 0.398E-02
0.148E+02 0.101E+02 0.157E+03 -.175E+02 -.118E+02 -.164E+03 0.284E+01 0.164E+01 0.680E+01 0.432E-04 0.276E-03 0.398E-02
-.213E+02 -.850E-13 0.565E+02 0.243E+02 -.100E-14 -.626E+02 -.280E+01 0.000E+00 0.602E+01 0.143E-04 0.770E-14 0.493E-02
0.798E+02 0.269E-12 -.329E+02 -.879E+02 -.266E-14 0.323E+02 0.809E+01 0.000E+00 0.553E+00 -.183E-03 0.108E-13 0.520E-02
-----------------------------------------------------------------------------------------------
-.272E+02 0.484E-10 -.337E+03 0.739E-12 -.304E-12 -.521E-11 0.271E+02 0.000E+00 0.335E+03 0.473E-01 0.283E-12 0.187E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.36214 8.02780 3.07191 -0.027602 0.000000 -0.714446
4.70346 8.02780 5.33410 0.090710 0.000000 -0.771912
5.58958 12.96497 5.24905 0.005558 0.051174 -0.722978
5.58958 3.09063 5.24905 0.005558 -0.051174 -0.722978
0.03863 0.00000 5.26595 0.039763 0.000000 -0.726309
3.69890 0.00000 3.00399 0.001769 0.000000 -0.661813
2.81220 4.93818 3.09073 -0.041108 0.082958 -0.665475
2.81220 11.11742 3.09073 -0.041108 -0.082958 -0.665475
9.00197 12.03829 4.15994 0.087707 -0.389618 -1.314731
9.00197 4.01731 4.15994 0.087707 0.389618 -1.314731
1.24006 12.03813 9.06667 0.081463 -0.412355 -1.520657
1.24006 4.01747 9.06667 0.081463 0.412355 -1.520657
8.39627 0.00000 9.10731 -0.182799 0.000000 -0.893671
3.59709 8.02780 9.10555 -0.187409 0.000000 -0.989931
5.96544 12.04809 9.13151 0.156047 0.250300 -1.505360
5.96544 4.00751 9.13151 0.156047 -0.250300 -1.505360
8.45442 13.30894 7.18743 0.152587 -0.215765 1.772196
8.45442 2.74666 7.18743 0.152587 0.215765 1.772196
3.71160 10.77142 7.15977 0.065055 0.248596 2.110116
3.71160 5.28418 7.15977 0.065055 -0.248596 2.110116
9.53738 5.28975 1.12291 -0.179310 0.043531 0.508431
9.53738 10.76585 1.12291 -0.179310 -0.043531 0.508431
4.68702 2.73949 1.14825 -0.197294 0.015538 0.465011
4.68702 13.31611 1.14825 -0.197294 -0.015538 0.465011
1.47554 8.02780 5.01777 -0.053594 0.000000 0.845620
7.68646 8.02780 6.32406 -0.045380 0.000000 0.669609
2.76344 14.26830 5.52185 0.108973 -0.041129 0.879866
2.76344 1.78730 5.52185 0.108973 0.041129 0.879866
6.92283 0.00000 3.36614 -0.130094 0.000000 0.761365
0.71527 0.00000 2.05606 0.016007 0.000000 0.619639
5.64274 6.23951 2.85904 0.222101 -0.147877 0.545045
5.64274 9.81609 2.85904 0.222101 0.147877 0.545045
4.53636 11.89320 7.75537 -0.304132 -0.407877 0.194151
4.53636 4.16240 7.75537 -0.304132 0.407877 0.194151
9.30295 12.19220 7.73048 -0.271012 0.392819 0.268866
9.30295 3.86340 7.73048 -0.271012 -0.392819 0.268866
7.05670 13.12309 7.67749 0.283594 -0.022404 0.236116
7.05670 2.93251 7.67749 0.283594 0.022404 0.236116
9.00032 14.62566 7.73654 -0.060053 -0.178379 0.348248
9.00032 1.42994 7.73654 -0.060053 0.178379 0.348248
4.23300 9.46951 7.77673 -0.073812 0.241380 0.299236
4.23300 6.58609 7.77673 -0.073812 -0.241380 0.299236
2.28793 10.97830 7.60635 0.325571 0.035697 0.306087
2.28793 5.07730 7.60635 0.325571 -0.035697 0.306087
8.52304 13.37949 5.75318 -0.064710 0.089853 -0.913017
8.52304 2.67611 5.75318 -0.064710 -0.089853 -0.913017
3.85743 10.72226 5.74695 -0.016692 -0.010522 -1.238448
3.85743 5.33334 5.74695 -0.016692 0.010522 -1.238448
1.74016 8.02780 8.22982 0.227927 0.000000 -0.385953
7.52584 10.77947 4.91583 -0.275653 0.337506 0.071991
7.52584 5.27613 4.91583 -0.275653 -0.337506 0.071991
1.96755 13.86595 8.45089 0.059809 -0.025996 0.137128
1.96755 2.18965 8.45089 0.059809 0.025996 0.137128
6.83465 10.24584 8.57446 -0.135445 -0.082639 0.193896
6.83465 5.80976 8.57446 -0.135445 0.082639 0.193896
0.82131 11.02263 5.23638 -0.095484 -0.096802 -0.027624
0.82131 5.03297 5.23638 -0.095484 0.096802 -0.027624
2.88542 8.02780 2.35033 0.231328 0.000000 -0.431968
3.87229 3.85906 0.62043 0.037684 0.018176 -0.028889
3.87229 12.19654 0.62043 0.037684 -0.018176 -0.028889
8.70798 4.17141 0.64464 0.000638 -0.035453 -0.085755
8.70798 11.88419 0.64464 0.000638 0.035453 -0.085755
1.33980 5.09957 0.69645 -0.123350 0.121229 0.092710
1.33980 10.95603 0.69645 -0.123350 -0.121229 0.092710
9.01010 6.58059 0.63903 -0.005352 0.049200 -0.189839
9.01010 9.47501 0.63903 -0.005352 -0.049200 -0.189839
4.17589 1.45756 0.60139 0.114743 0.062669 -0.053169
4.17589 14.59804 0.60139 0.114743 -0.062669 -0.053169
6.10624 2.94500 0.77037 0.058409 -0.093404 0.150070
6.10624 13.11060 0.77037 0.058409 0.093404 0.150070
9.47931 5.34905 2.65221 0.106860 -0.060979 0.254810
9.47931 10.70655 2.65221 0.106860 0.060979 0.254810
4.54030 2.69317 2.65373 0.017166 0.032756 0.039910
4.54030 13.36243 2.65373 0.017166 -0.032756 0.039910
5.45887 8.02780 10.03979 0.081725 0.000000 -0.205894
6.51024 0.00000 8.42882 0.180274 0.000000 -0.314199
0.69955 0.00000 9.85572 0.109932 0.000000 -0.516026
0.88350 2.75233 3.47112 -0.375803 -0.207212 0.048605
0.88350 13.30327 3.47112 -0.375803 0.207212 0.048605
5.22517 13.86243 9.82123 0.575186 -0.197192 0.090060
5.22517 2.19317 9.82123 0.575186 0.197192 0.090060
0.36727 10.24752 9.68031 0.342764 0.135136 0.280683
0.36727 5.80808 9.68031 0.342764 -0.135136 0.280683
7.58244 2.99239 3.14194 -0.241890 0.067321 -0.047799
7.58244 13.06321 3.14194 -0.241890 -0.067321 -0.047799
5.50830 0.00000 6.02849 0.242491 0.000000 0.135263
1.65852 8.02780 7.22369 0.004000 0.000000 0.037859
0.83494 8.02780 8.57306 -0.195236 0.000000 -0.004776
6.84756 10.47837 4.19898 -0.033168 -0.022084 -0.202751
6.84756 5.57723 4.19898 -0.033168 0.022084 -0.202751
7.68381 9.97098 5.44517 0.144058 -0.205045 0.039779
7.68381 6.08462 5.44517 0.144058 0.205045 0.039779
2.48396 13.83586 7.57536 -0.137720 0.045322 -0.020015
2.48396 2.21974 7.57536 -0.137720 -0.045322 -0.020015
1.11917 14.30972 8.17860 0.003409 -0.093309 -0.138026
1.11917 1.74588 8.17860 0.003409 0.093309 -0.138026
7.61327 10.21359 7.97498 -0.085218 0.006506 -0.024934
7.61327 5.84201 7.97498 -0.085218 -0.006506 -0.024934
6.11785 9.72217 8.11783 0.146179 0.182413 0.003460
6.11785 6.33343 8.11783 0.146179 -0.182413 0.003460
0.91369 10.03822 5.14222 -0.042007 0.055983 -0.131254
0.91369 6.01738 5.14222 -0.042007 -0.055983 -0.131254
1.20086 11.22356 6.10898 0.068943 0.047607 0.180850
1.20086 4.83204 6.10898 0.068943 -0.047607 0.180850
2.50117 8.02780 3.24490 0.208445 0.000000 0.135455
3.87003 8.02780 2.41538 -0.370459 0.000000 0.033629
5.53996 8.02780 11.00296 -0.007991 0.000000 0.434149
6.37070 8.02780 9.66571 -0.291853 0.000000 -0.027125
6.21575 0.00000 7.44098 -0.105683 0.000000 -0.188954
0.97297 0.00000 10.77447 0.086810 0.000000 0.806135
5.68060 0.00000 8.92242 -0.257548 0.000000 0.174068
1.52668 0.00000 9.31736 -0.200271 0.000000 0.143156
1.54181 2.45637 4.14409 0.118957 -0.030367 -0.045244
1.54181 13.59923 4.14409 0.118957 0.030367 -0.045244
0.71736 1.93563 2.90443 0.055003 0.120895 -0.136989
0.71736 14.11997 2.90443 0.055003 -0.120895 -0.136989
4.72278 13.83472 10.65283 -0.296934 -0.037792 0.387434
4.72278 2.22088 10.65283 -0.296934 0.037792 0.387434
6.08623 14.31514 10.06431 -0.114433 0.150874 0.019984
6.08623 1.74046 10.06431 -0.114433 -0.150874 0.019984
9.18861 10.21534 10.26989 -0.091753 0.073560 0.125285
9.18861 5.84026 10.26989 -0.091753 -0.073560 0.125285
1.08543 9.71808 10.12679 -0.077419 -0.124047 0.014925
1.08543 6.33752 10.12679 -0.077419 0.124047 0.014925
7.48793 2.01115 3.21343 0.010120 -0.104979 -0.137508
7.48793 14.04445 3.21343 0.010120 0.104979 -0.137508
7.19837 3.19855 2.23929 0.160184 0.021146 0.124535
7.19837 12.85705 2.23929 0.160184 -0.021146 0.124535
5.91599 0.00000 5.09460 0.191872 0.000000 -0.034543
4.53001 0.00000 5.94510 0.004837 0.000000 -0.006468
-----------------------------------------------------------------------------------
total drift: 0.002606 0.000000 -0.010275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -655.3170695694 eV
energy without entropy= -655.2065557211 energy(sigma->0) = -655.26181265
d Force = 0.4913287E+01[ 0.522E-01, 0.977E+01] d Energy = 0.4665213E+01 0.248E+00
d Force =-0.2116515E+03[-0.227E+03,-0.196E+03] d Ewald =-0.2122557E+03 0.604E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5498757E+00 (-0.2732233E+02)
number of electron 559.9999910 magnetization
augmentation part 34.5766233 magnetization
free energy = -0.646141463313E+03 energy without entropy= -0.646054035473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2561179E+01 (-0.3490618E+01)
number of electron 559.9999916 magnetization
augmentation part 33.6135875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4311
0.4311
free energy = -0.648702642767E+03 energy without entropy= -0.648644492065E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4242381E+00 (-0.5996245E+01)
number of electron 559.9999917 magnetization
augmentation part 34.4676910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
0.7910 0.2089
free energy = -0.648278404676E+03 energy without entropy= -0.648239218633E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4209886E-01 (-0.1994675E+01)
number of electron 559.9999907 magnetization
augmentation part 34.9892141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5348
1.1322 0.2361 0.2361
free energy = -0.648236305812E+03 energy without entropy= -0.648191040224E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1279660E+01 (-0.5621611E+00)
number of electron 559.9999913 magnetization
augmentation part 34.3631688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
1.3895 0.6965 0.2354 0.2354
free energy = -0.646956645881E+03 energy without entropy= -0.646896576484E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2606252E-01 (-0.5860454E+00)
number of electron 559.9999907 magnetization
augmentation part 34.2217638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
1.3830 0.6872 0.2600 0.2600 0.1580
free energy = -0.646982708403E+03 energy without entropy= -0.646914227634E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1825567E+00 (-0.9554128E-01)
number of electron 559.9999912 magnetization
augmentation part 34.4147509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
1.7168 0.8895 0.2846 0.2846 0.2009 0.2009
free energy = -0.646800151673E+03 energy without entropy= -0.646714899732E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3689759E-01 (-0.8335555E-01)
number of electron 559.9999909 magnetization
augmentation part 34.1959844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
1.8604 0.8860 0.4498 0.4498 0.2851 0.1883 0.1550
free energy = -0.646763254084E+03 energy without entropy= -0.646678135303E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1002721E+00 (-0.6338074E-01)
number of electron 559.9999907 magnetization
augmentation part 34.1023642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5689
1.8876 0.8454 0.5277 0.5277 0.2694 0.2078 0.1428 0.1428
free energy = -0.646863526228E+03 energy without entropy= -0.646776258266E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.9802799E-01 (-0.4239456E-01)
number of electron 559.9999909 magnetization
augmentation part 34.2480968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
1.9549 0.7907 0.7302 0.7302 0.2649 0.2649 0.1780 0.1780 0.1257
free energy = -0.646765498234E+03 energy without entropy= -0.646683896200E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3927900E-01 (-0.1557029E-01)
number of electron 559.9999910 magnetization
augmentation part 34.2536453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.1208 1.1660 1.1660 0.5775 0.5775 0.2831 0.2831 0.1710 0.1710 0.1276
free energy = -0.646726219230E+03 energy without entropy= -0.646629379986E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3065373E-02 (-0.2492869E-01)
number of electron 559.9999913 magnetization
augmentation part 34.3621516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
2.2569 1.0054 1.0054 0.6851 0.6851 0.3413 0.2947 0.2947 0.1715 0.1715
0.1273
free energy = -0.646729284603E+03 energy without entropy= -0.646648131556E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1692146E-03 (-0.2827345E-01)
number of electron 559.9999911 magnetization
augmentation part 34.2357990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
2.3078 1.3112 1.0244 0.6523 0.6523 0.5908 0.2840 0.2840 0.2559 0.1720
0.1720 0.1269
free energy = -0.646729115389E+03 energy without entropy= -0.646620108874E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1058653E-01 (-0.7665111E-02)
number of electron 559.9999912 magnetization
augmentation part 34.3548894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
2.3268 1.0592 1.0592 0.9674 0.9674 0.5443 0.5443 0.2838 0.2838 0.2241
0.1721 0.1721 0.1267
free energy = -0.646718528855E+03 energy without entropy= -0.646623757209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4225665E-02 (-0.4798738E-02)
number of electron 559.9999913 magnetization
augmentation part 34.3237650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.2949 1.1379 1.1379 1.1025 0.9279 0.5350 0.5350 0.2781 0.2781 0.2470
0.2470 0.1718 0.1718 0.1268
free energy = -0.646722754520E+03 energy without entropy= -0.646629975085E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.4028029E-02 (-0.8396936E-03)
number of electron 559.9999912 magnetization
augmentation part 34.3355842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
2.1784 1.7885 1.7885 1.0450 0.6312 0.6312 0.6216 0.4292 0.4292 0.2857
0.2857 0.2315 0.1720 0.1720 0.1267
free energy = -0.646718726492E+03 energy without entropy= -0.646623439464E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1166690E-02 (-0.6854514E-03)
number of electron 559.9999912 magnetization
augmentation part 34.3159358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7402
2.2854 1.7176 1.7176 1.0955 0.8015 0.8015 0.5967 0.5967 0.6371 0.3222
0.2848 0.2848 0.2305 0.1720 0.1720 0.1267
free energy = -0.646717559801E+03 energy without entropy= -0.646616346559E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1815904E-02 (-0.7604959E-03)
number of electron 559.9999912 magnetization
augmentation part 34.3283742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7703
2.5085 1.9753 1.3990 1.3990 0.8925 0.8722 0.8722 0.5589 0.5589 0.4397
0.3476 0.2857 0.2857 0.2300 0.1720 0.1720 0.1267
free energy = -0.646719375706E+03 energy without entropy= -0.646623023052E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1643214E-02 (-0.9716367E-03)
number of electron 559.9999912 magnetization
augmentation part 34.3291483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
2.6181 2.0221 1.3375 1.3375 1.0055 1.0055 0.7142 0.7142 0.5651 0.5651
0.3747 0.3747 0.2857 0.2857 0.2300 0.1720 0.1720 0.1267
free energy = -0.646717732492E+03 energy without entropy= -0.646617425965E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2478647E-03 (-0.1071987E-03)
number of electron 559.9999912 magnetization
augmentation part 34.3204612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7590
2.6223 1.9650 1.4156 1.4156 1.0007 1.0007 0.7852 0.5729 0.5729 0.5789
0.4385 0.4385 0.3412 0.2857 0.2857 0.2300 0.1720 0.1720 0.1267
free energy = -0.646717980357E+03 energy without entropy= -0.646615783627E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.8433410E-05 (-0.8258073E-05)
number of electron 559.9999912 magnetization
augmentation part 34.3204612 magnetization
free energy = -0.646717971923E+03 energy without entropy= -0.646615896954E+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)
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6 -37.6293 7 -37.5592 8 -37.5592 9 -41.9559 10 -41.9559
11 -45.7570 12 -45.7570 13 -45.2499 14 -45.2440 15 -45.7886
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21 -96.5465 22 -96.5465 23 -96.4989 24 -96.4989 25 -97.5093
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31 -95.5840 32 -95.5840 33 -80.1172 34 -80.1172 35 -80.2482
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96 -43.9262 97 -44.6002 98 -44.6002 99 -44.3426 100 -44.3426
101 -42.2806 102 -42.2806 103 -42.9027 104 -42.9027 105 -41.1178
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121 -45.3563 122 -45.3563 123 -44.7138 124 -44.7138 125 -41.2100
126 -41.2100 127 -40.4866 128 -40.4866 129 -41.5560 130 -42.6831
E-fermi : -2.5429 XC(G=0): -4.2230 alpha+bet : -3.1975
Fermi energy: -2.5429391452
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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311 2.1734 0.00000
312 2.1762 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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Number of pair interactions contributing to vdW energy: 1192977
Edisp (eV): -9.73770
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 468.64792 468.64792 468.64792
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Hartree122300.37245121857.31931************ -0.00000 -0.00000 173.25244
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Total 3.52370 2.60811 -27.58884 0.00000 0.00000 2.29938
in kB 1.53225 1.13412 -11.99681 0.00000 0.00000 0.99987
external pressure = -3.11 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
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energy-cutoff : 700.00
volume of cell : 3684.50
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-----------------------------------------------------------------------------------------------
-.364E+02 -.823E-11 -.337E+03 -.156E-11 -.240E-12 0.196E-11 0.365E+02 0.000E+00 0.339E+03 -.119E+00 0.264E-11 -.207E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35988 8.02780 3.02706 -0.003030 0.000000 -0.611524
4.70816 8.02780 5.28520 0.071724 0.000000 -0.591069
5.59033 12.96795 5.20380 0.024090 -0.007324 -0.662931
5.59033 3.08765 5.20380 0.024090 0.007324 -0.662931
0.04027 0.00000 5.22006 0.021193 0.000000 -0.604209
3.69907 0.00000 2.96273 -0.012525 0.000000 -0.549990
2.81020 4.94385 3.04998 -0.058439 0.064813 -0.586908
2.81020 11.11175 3.04998 -0.058439 -0.064813 -0.586908
9.00597 12.01747 4.07773 0.002417 -0.260228 -0.455010
9.00597 4.03813 4.07773 0.002417 0.260228 -0.455010
1.24602 12.01182 8.97179 0.043190 -0.277127 -0.877283
1.24602 4.04378 8.97179 0.043190 0.277127 -0.877283
8.38148 0.00000 9.04951 0.114028 0.000000 -0.293257
3.58446 8.02780 9.04136 -0.074691 0.000000 -0.267976
5.97492 12.06277 9.03708 0.335675 0.408561 -0.798238
5.97492 3.99283 9.03708 0.335675 -0.408561 -0.798238
8.45394 13.30153 7.21550 0.545523 0.714325 -0.856043
8.45394 2.75407 7.21550 0.545523 -0.714325 -0.856043
3.70658 10.77758 7.20250 0.958340 -0.525844 -2.155623
3.70658 5.27802 7.20250 0.958340 0.525844 -2.155623
9.52112 5.30470 1.12212 0.456001 -1.061442 1.237073
9.52112 10.75090 1.12212 0.456001 1.061442 1.237073
4.68254 2.73038 1.14193 -0.144575 0.961767 1.706312
4.68254 13.32522 1.14193 -0.144575 -0.961767 1.706312
1.47117 8.02780 5.06957 0.015946 0.000000 0.727735
7.68416 8.02780 6.36605 -0.077746 0.000000 0.646259
2.77041 14.26594 5.57618 0.055721 -0.052425 0.828477
2.77041 1.78966 5.57618 0.055721 0.052425 0.828477
6.91521 0.00000 3.41245 -0.178582 0.000000 0.706508
0.71653 0.00000 2.09384 0.007192 0.000000 0.548531
5.65573 6.23137 2.89117 0.265946 -0.175203 0.492812
5.65573 9.82423 2.89117 0.265946 0.175203 0.492812
4.53233 11.88471 7.78490 -0.404528 -0.081716 0.057785
4.53233 4.17089 7.78490 -0.404528 0.081716 0.057785
9.29968 12.20154 7.76181 -0.258791 0.032845 0.169363
9.29968 3.85406 7.76181 -0.258791 -0.032845 0.169363
7.06736 13.11954 7.70156 -0.124446 -0.024733 0.274558
7.06736 2.93606 7.70156 -0.124446 0.024733 0.274558
9.00096 14.62700 7.76988 -0.090357 -0.642463 0.035714
9.00096 1.42860 7.76988 -0.090357 0.642463 0.035714
4.23227 9.47242 7.80882 -0.058055 0.519267 0.052959
4.23227 6.58318 7.80882 -0.058055 -0.519267 0.052959
2.30192 10.98316 7.63527 -0.229360 -0.036904 0.361174
2.30192 5.07244 7.63527 -0.229360 0.036904 0.361174
8.51705 13.38430 5.74451 -0.086721 -0.034373 1.250371
8.51705 2.67130 5.74451 -0.086721 0.034373 1.250371
3.85290 10.72356 5.72120 -0.292460 0.119561 2.353268
3.85290 5.33204 5.72120 -0.292460 -0.119561 2.353268
1.74964 8.02780 8.23102 -0.523021 0.000000 -0.847067
7.52450 10.79745 4.93976 -0.807795 -0.247970 -0.488340
7.52450 5.25815 4.93976 -0.807795 0.247970 -0.488340
1.97012 13.86036 8.47511 -0.174613 0.179378 -0.803560
1.97012 2.19524 8.47511 -0.174613 -0.179378 -0.803560
6.83557 10.24971 8.59471 -0.172229 -0.347776 -0.439834
6.83557 5.80589 8.59471 -0.172229 0.347776 -0.439834
0.81805 11.02010 5.24371 -0.138984 0.033530 -0.072127
0.81805 5.03550 5.24371 -0.138984 -0.033530 -0.072127
2.88413 8.02780 2.34152 -0.136363 0.000000 -0.697496
3.87470 3.85980 0.61806 0.051540 0.019257 0.072651
3.87470 12.19580 0.61806 0.051540 -0.019257 0.072651
8.71006 4.17233 0.64028 0.006627 -0.002928 0.170263
8.71006 11.88327 0.64028 0.006627 0.002928 0.170263
1.32897 5.10776 0.70383 -0.155384 0.093008 0.168582
1.32897 10.94784 0.70383 -0.155384 -0.093008 0.168582
9.01612 6.56818 0.63226 -0.454770 1.029842 -0.245188
9.01612 9.48742 0.63226 -0.454770 -1.029842 -0.245188
4.18811 1.47433 0.60291 -0.365664 -1.015217 -0.416444
4.18811 14.58127 0.60291 -0.365664 1.015217 -0.416444
6.09825 2.93708 0.78195 0.506187 0.043877 0.092743
6.09825 13.11852 0.78195 0.506187 -0.043877 0.092743
9.48561 5.34403 2.69349 0.041843 0.358658 -1.179710
9.48561 10.71157 2.69349 0.041843 -0.358658 -1.179710
4.53965 2.69455 2.68326 -0.010651 0.026380 -0.914081
4.53965 13.36105 2.68326 -0.010651 -0.026380 -0.914081
5.45914 8.02780 10.04668 -0.270640 0.000000 -0.042036
6.51913 0.00000 8.43859 -0.711561 0.000000 -1.029405
0.71407 0.00000 9.86417 -0.681436 0.000000 -0.180207
0.86811 2.74851 3.48748 -0.378379 -0.608178 -0.450948
0.86811 13.30709 3.48748 -0.378379 0.608178 -0.450948
5.23741 13.84497 9.84260 0.800829 -0.260625 -0.128199
5.23741 2.21063 9.84260 0.800829 0.260625 -0.128199
0.37573 10.26274 9.69262 0.388844 -0.002723 0.567680
0.37573 5.79286 9.69262 0.388844 0.002723 0.567680
7.57452 2.99343 3.15514 -0.500384 -0.115841 -0.723196
7.57452 13.06217 3.15514 -0.500384 0.115841 -0.723196
5.51875 0.00000 6.04928 -0.029677 0.000000 -0.576322
1.65687 8.02780 7.20637 0.049061 0.000000 0.372456
0.83075 8.02780 8.56868 0.292275 0.000000 -0.094612
6.83345 10.47144 4.17398 0.466632 0.261609 0.476425
6.83345 5.58416 4.17398 0.466632 -0.261609 0.476425
7.69034 9.96580 5.44168 0.125840 0.094215 -0.104283
7.69034 6.08980 5.44168 0.125840 -0.094215 -0.104283
2.48135 13.83857 7.56199 -0.316428 0.099087 0.493535
2.48135 2.21703 7.56199 -0.316428 -0.099087 0.493535
1.11481 14.30765 8.16642 0.440587 -0.323419 0.247185
1.11481 1.74795 8.16642 0.440587 0.323419 0.247185
7.60752 10.21316 7.97226 -0.266862 0.010941 0.227236
7.60752 5.84244 7.97226 -0.266862 -0.010941 0.227236
6.11839 9.72575 8.11046 0.414517 0.358597 0.341188
6.11839 6.32985 8.11046 0.414517 -0.358597 0.341188
0.91182 10.03860 5.13338 -0.004317 0.060119 -0.047978
0.91182 6.01700 5.13338 -0.004317 -0.060119 -0.047978
1.20278 11.22502 6.11158 0.032295 -0.016838 0.031960
1.20278 4.83058 6.11158 0.032295 0.016838 0.031960
2.52335 8.02780 3.23416 -0.168806 0.000000 0.607995
3.85324 8.02780 2.41850 0.334553 0.000000 -0.079808
5.53755 8.02780 11.01494 0.015824 0.000000 0.149903
6.36033 8.02780 9.66005 -0.058033 0.000000 0.004099
6.20421 0.00000 7.40927 0.008969 0.000000 0.450473
0.96672 0.00000 10.79184 0.146386 0.000000 0.551126
5.67514 0.00000 8.92606 0.153211 0.000000 -0.012170
1.52102 0.00000 9.31958 0.335743 0.000000 -0.002141
1.54306 2.45688 4.13503 0.227546 -0.064234 0.136399
1.54306 13.59872 4.13503 0.227546 0.064234 0.136399
0.71854 1.93388 2.88892 0.110709 0.407255 0.171997
0.71854 14.12172 2.88892 0.110709 -0.407255 0.171997
4.71450 13.83242 10.65858 -0.266194 -0.001037 0.482827
4.71450 2.22318 10.65858 -0.266194 0.001037 0.482827
6.09138 14.33054 10.06844 -0.300413 0.052634 0.069025
6.09138 1.72506 10.06844 -0.300413 -0.052634 0.069025
9.18521 10.22006 10.27629 0.156105 0.068568 -0.053666
9.18521 5.83554 10.27629 0.156105 -0.068568 -0.053666
1.09031 9.70341 10.13409 -0.306466 0.054451 -0.121977
1.09031 6.35219 10.13409 -0.306466 -0.054451 -0.121977
7.48851 2.00583 3.20426 0.043543 0.096391 -0.074194
7.48851 14.04977 3.20426 0.043543 -0.096391 -0.074194
7.20281 3.20267 2.23269 0.254227 -0.073399 0.538942
7.20281 12.85293 2.23269 0.254227 0.073399 0.538942
5.93140 0.00000 5.08102 0.089640 0.000000 0.601286
4.52946 0.00000 5.94279 0.495347 0.000000 0.207435
-----------------------------------------------------------------------------------
total drift: -0.013467 -0.000000 0.018080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.4556703978 eV
energy without entropy= -656.3535954290 energy(sigma->0) = -656.40463291
d Force = 0.1148758E+01[ 0.723E-01, 0.223E+01] d Energy = 0.1138601E+01 0.102E-01
d Force = 0.2693587E+03[ 0.268E+03, 0.270E+03] d Ewald = 0.2692743E+03 0.843E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.138601 1 .order -1.148758 -2.225254 -0.072263
(g-gl).g = 0.269E+01 g.g = 0.261E+01 gl.gl = 0.545E+01
g(Force) = 0.261E+01 g(Stress)= 0.000E+00 ortho =-0.765E-01
gamma = 0.49380
trial = 0.86344
opt step = 0.89330 (harmonic = 0.89242) maximal distance =0.05620594
next E = -656.456919 (d E = -1.13985)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.8507137E-03 (-0.3246646E-01)
number of electron 559.9999915 magnetization
augmentation part 34.3339533 magnetization
free energy = -0.646718831070E+03 energy without entropy= -0.646619290089E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2945336E-01 (-0.1565449E-01)
number of electron 559.9999916 magnetization
augmentation part 34.1587024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0844
0.0844
free energy = -0.646748284426E+03 energy without entropy= -0.646651889500E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2709946E-01 (-0.2118069E-01)
number of electron 559.9999915 magnetization
augmentation part 34.3129725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1451
0.2338 0.0564
free energy = -0.646721184965E+03 energy without entropy= -0.646618168738E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2395532E-02 (-0.7761714E-02)
number of electron 559.9999915 magnetization
augmentation part 34.3720945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3401
0.8855 0.0872 0.0476
free energy = -0.646723580496E+03 energy without entropy= -0.646634810349E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3198106E-02 (-0.2827457E-02)
number of electron 559.9999914 magnetization
augmentation part 34.3054002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3580
1.1099 0.1912 0.0841 0.0470
free energy = -0.646720382390E+03 energy without entropy= -0.646613763836E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.9170314E-03 (-0.6519870E-03)
number of electron 559.9999915 magnetization
augmentation part 34.3249318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3956
1.2034 0.4654 0.0469 0.0836 0.1788
free energy = -0.646719465359E+03 energy without entropy= -0.646620493209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1066894E-03 (-0.1703256E-03)
number of electron 559.9999915 magnetization
augmentation part 34.3195417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4800
1.5081 0.8742 0.0469 0.0835 0.2052 0.1621
free energy = -0.646719572048E+03 energy without entropy= -0.646618046812E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.8304988E-04 (-0.9071319E-04)
number of electron 559.9999915 magnetization
augmentation part 34.3195417 magnetization
free energy = -0.646719488998E+03 energy without entropy= -0.646619037015E+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 -37.8005 2 -38.9261 3 -38.8983 4 -38.8983 5 -39.3199
6 -37.6273 7 -37.5559 8 -37.5559 9 -41.9465 10 -41.9465
11 -45.7548 12 -45.7548 13 -45.2424 14 -45.2384 15 -45.7876
16 -45.7876 17-100.5423 18-100.5423 19-100.3415 20-100.3415
21 -96.5431 22 -96.5431 23 -96.4960 24 -96.4960 25 -97.5092
26 -97.6096 27 -97.4195 28 -97.4195 29 -96.5784 30 -95.2555
31 -95.5879 32 -95.5879 33 -80.1304 34 -80.1304 35 -80.2588
36 -80.2588 37 -80.2918 38 -80.2918 39 -80.2222 40 -80.2222
41 -80.1274 42 -80.1274 43 -80.3054 44 -80.3054 45 -79.6596
46 -79.6596 47 -79.1547 48 -79.1547 49 -80.5604 50 -78.1705
51 -78.1705 52 -80.5940 53 -80.5940 54 -81.3339 55 -81.3339
56 -78.9062 57 -78.9062 58 -76.7341 59 -76.6372 60 -76.6372
61 -76.5768 62 -76.5768 63 -76.6269 64 -76.6269 65 -76.6405
66 -76.6405 67 -76.6540 68 -76.6540 69 -76.6791 70 -76.6791
71 -76.3555 72 -76.3555 73 -76.2548 74 -76.2548 75 -81.7878
76 -80.4311 77 -81.8388 78 -77.9770 79 -77.9770 80 -81.8701
81 -81.8701 82 -81.8132 83 -81.8132 84 -77.7298 85 -77.7298
86 -79.1630 87 -43.0806 88 -44.3994 89 -40.2917 90 -40.2917
91 -42.0665 92 -42.0665 93 -42.9585 94 -42.9585 95 -43.9187
96 -43.9187 97 -44.5989 98 -44.5989 99 -44.3411 100 -44.3411
101 -42.2778 102 -42.2778 103 -42.9040 104 -42.9040 105 -41.1266
106 -40.6341 107 -45.5299 108 -45.3525 109 -42.4061 110 -45.7514
111 -44.5212 112 -45.4540 113 -41.7943 114 -41.7943 115 -40.7333
116 -40.7333 117 -45.5959 118 -45.5959 119 -44.8143 120 -44.8143
121 -45.3535 122 -45.3535 123 -44.7060 124 -44.7060 125 -41.2085
126 -41.2085 127 -40.4816 128 -40.4816 129 -41.5435 130 -42.6767
E-fermi : -2.5395 XC(G=0): -4.2224 alpha+bet : -3.1975
Fermi energy: -2.5395244207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -31.6627 2.00000
3 -31.6273 2.00000
4 -31.6273 2.00000
5 -30.5148 2.00000
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34 -24.6857 2.00000
35 -24.5121 2.00000
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165 -8.6830 2.00000
166 -8.5803 2.00000
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169 -8.4610 2.00000
170 -8.4253 2.00000
171 -8.4054 2.00000
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174 -8.2635 2.00000
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176 -8.1980 2.00000
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240 -4.7474 2.00000
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256 -4.2116 2.00000
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262 -3.2961 2.00000
263 -3.2878 2.00000
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266 -3.0762 2.00000
267 -2.9470 2.00000
268 -2.8526 2.00000
269 -2.8098 2.00000
270 -2.7646 2.00000
271 -2.7556 2.00000
272 -2.7316 2.00000
273 -2.7133 2.00000
274 -2.6960 1.99999
275 -2.6659 1.99965
276 -2.6340 1.99246
277 -2.6073 1.94462
278 -2.6009 1.91727
279 -2.5678 1.57670
280 -2.5325 0.84277
281 -2.5138 0.46662
282 -2.5080 0.37261
283 -2.4616 0.02745
284 -1.5172 0.00000
285 -1.4221 0.00000
286 -1.3503 0.00000
287 -1.0562 0.00000
288 -0.7694 0.00000
289 -0.5301 0.00000
290 -0.5101 0.00000
291 -0.3484 0.00000
292 -0.1112 0.00000
293 0.0612 0.00000
294 0.4139 0.00000
295 0.5117 0.00000
296 0.5333 0.00000
297 0.6250 0.00000
298 1.0596 0.00000
299 1.1167 0.00000
300 1.2971 0.00000
301 1.5315 0.00000
302 1.5528 0.00000
303 1.5908 0.00000
304 1.6871 0.00000
305 1.7054 0.00000
306 1.7833 0.00000
307 1.8405 0.00000
308 1.8798 0.00000
309 1.9982 0.00000
310 2.1133 0.00000
311 2.1686 0.00000
312 2.1714 0.00000
313 2.2217 0.00000
314 2.2690 0.00000
315 2.3138 0.00000
316 2.3892 0.00000
317 2.4506 0.00000
318 2.5141 0.00000
319 2.5522 0.00000
320 2.6042 0.00000
321 2.6674 0.00000
322 2.7144 0.00000
323 2.7451 0.00000
324 2.7999 0.00000
325 2.8467 0.00000
326 2.8480 0.00000
327 2.8923 0.00000
328 2.9013 0.00000
329 2.9568 0.00000
330 2.9904 0.00000
331 2.9986 0.00000
332 3.0705 0.00000
333 3.1009 0.00000
334 3.1137 0.00000
335 3.1474 0.00000
336 3.2600 0.00000
337 3.3293 0.00000
338 3.3709 0.00000
339 3.4185 0.00000
340 3.4272 0.00000
341 3.4442 0.00000
342 3.4890 0.00000
343 3.5140 0.00000
344 3.5741 0.00000
345 3.6273 0.00000
346 3.6471 0.00000
347 3.6571 0.00000
348 3.6868 0.00000
349 3.7045 0.00000
350 3.8138 0.00000
351 3.8206 0.00000
352 3.8269 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -31.6273 2.00000
4 -31.6273 2.00000
5 -30.5148 2.00000
6 -30.3597 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1192981
Edisp (eV): -9.73764
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 468.64792 468.64792 468.64792
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Hartree122295.54204121852.63659************ -0.00000 -0.00000 174.08128
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Total 4.24141 3.10573 -28.18318 0.00000 0.00000 2.22538
in kB 1.84435 1.35050 -12.25525 0.00000 0.00000 0.96769
external pressure = -3.02 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
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energy-cutoff : 700.00
volume of cell : 3684.50
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-----------------------------------------------------------------------------------------------
-.369E+02 0.238E-10 -.340E+03 0.426E-12 0.444E-12 0.206E-11 0.369E+02 0.000E+00 0.339E+03 -.267E-01 0.119E-11 0.568E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35980 8.02780 3.02551 -0.004318 0.000000 -0.602975
4.70832 8.02780 5.28351 0.070915 0.000000 -0.585099
5.59035 12.96805 5.20223 0.023152 -0.009030 -0.664838
5.59035 3.08755 5.20223 0.023152 0.009030 -0.664838
0.04033 0.00000 5.21847 0.020568 0.000000 -0.600067
3.69907 0.00000 2.96130 -0.009446 0.000000 -0.557286
2.81013 4.94405 3.04857 -0.053373 0.060421 -0.584987
2.81013 11.11155 3.04857 -0.053373 -0.060421 -0.584987
9.00611 12.01675 4.07489 -0.002424 -0.251346 -0.421094
9.00611 4.03885 4.07489 -0.002424 0.251346 -0.421094
1.24622 12.01091 8.96851 0.040109 -0.269954 -0.852524
1.24622 4.04469 8.96851 0.040109 0.269954 -0.852524
8.38097 0.00000 9.04751 0.124982 0.000000 -0.275520
3.58402 8.02780 9.03914 -0.069405 0.000000 -0.245425
5.97525 12.06328 9.03382 0.342149 0.412689 -0.772223
5.97525 3.99232 9.03382 0.342149 -0.412689 -0.772223
8.45392 13.30127 7.21647 0.558118 0.746625 -0.936264
8.45392 2.75433 7.21647 0.558118 -0.746625 -0.936264
3.70641 10.77779 7.20398 0.987326 -0.552735 -2.274725
3.70641 5.27781 7.20398 0.987326 0.552735 -2.274725
9.52056 5.30522 1.12210 0.479619 -1.112090 1.282513
9.52056 10.75038 1.12210 0.479619 1.112090 1.282513
4.68238 2.73007 1.14171 -0.152425 0.982489 1.733603
4.68238 13.32553 1.14171 -0.152425 -0.982489 1.733603
1.47101 8.02780 5.07136 0.018152 0.000000 0.724733
7.68408 8.02780 6.36750 -0.079137 0.000000 0.645683
2.77065 14.26586 5.57806 0.053901 -0.053176 0.827830
2.77065 1.78974 5.57806 0.053901 0.053176 0.827830
6.91495 0.00000 3.41405 -0.180442 0.000000 0.705019
0.71657 0.00000 2.09515 0.006494 0.000000 0.546184
5.65618 6.23109 2.89228 0.267867 -0.175806 0.490965
5.65618 9.82451 2.89228 0.267867 0.175806 0.490965
4.53219 11.88442 7.78592 -0.410071 -0.069825 0.052142
4.53219 4.17118 7.78592 -0.410071 0.069825 0.052142
9.29957 12.20187 7.76289 -0.259879 0.020242 0.165458
9.29957 3.85373 7.76289 -0.259879 -0.020242 0.165458
7.06773 13.11941 7.70239 -0.137281 -0.022779 0.274133
7.06773 2.93619 7.70239 -0.137281 0.022779 0.274133
9.00098 14.62705 7.77103 -0.090755 -0.658742 0.024704
9.00098 1.42855 7.77103 -0.090755 0.658742 0.024704
4.23225 9.47252 7.80993 -0.057009 0.529441 0.043914
4.23225 6.58308 7.80993 -0.057009 -0.529441 0.043914
2.30241 10.98333 7.63627 -0.248388 -0.041791 0.360376
2.30241 5.07227 7.63627 -0.248388 0.041791 0.360376
8.51684 13.38447 5.74421 -0.087260 -0.038107 1.316504
8.51684 2.67113 5.74421 -0.087260 0.038107 1.316504
3.85275 10.72360 5.72031 -0.298830 0.123148 2.449402
3.85275 5.33200 5.72031 -0.298830 -0.123148 2.449402
1.74997 8.02780 8.23106 -0.548607 0.000000 -0.859196
7.52445 10.79807 4.94058 -0.820053 -0.267391 -0.502512
7.52445 5.25753 4.94058 -0.820053 0.267391 -0.502512
1.97021 13.86017 8.47594 -0.184231 0.185689 -0.831632
1.97021 2.19543 8.47594 -0.184231 -0.185689 -0.831632
6.83560 10.24985 8.59541 -0.173348 -0.355806 -0.460422
6.83560 5.80575 8.59541 -0.173348 0.355806 -0.460422
0.81794 11.02001 5.24396 -0.140597 0.037231 -0.074027
0.81794 5.03559 5.24396 -0.140597 -0.037231 -0.074027
2.88408 8.02780 2.34121 -0.150380 0.000000 -0.708560
3.87479 3.85982 0.61797 0.064799 0.005938 0.087971
3.87479 12.19578 0.61797 0.064799 -0.005938 0.087971
8.71013 4.17237 0.64013 -0.004197 -0.016688 0.167740
8.71013 11.88323 0.64013 -0.004197 0.016688 0.167740
1.32859 5.10805 0.70409 -0.135837 0.090565 0.158055
1.32859 10.94755 0.70409 -0.135837 -0.090565 0.158055
9.01633 6.56775 0.63202 -0.480705 1.089782 -0.264183
9.01633 9.48785 0.63202 -0.480705 -1.089782 -0.264183
4.18853 1.47491 0.60296 -0.369121 -1.024341 -0.411571
4.18853 14.58069 0.60296 -0.369121 1.024341 -0.411571
6.09797 2.93681 0.78235 0.504165 0.047432 0.101325
6.09797 13.11879 0.78235 0.504165 -0.047432 0.101325
9.48583 5.34386 2.69492 0.040445 0.378897 -1.227370
9.48583 10.71174 2.69492 0.040445 -0.378897 -1.227370
4.53963 2.69460 2.68429 -0.009693 0.027196 -0.953197
4.53963 13.36100 2.68429 -0.009693 -0.027196 -0.953197
5.45915 8.02780 10.04692 -0.282975 0.000000 -0.035502
6.51943 0.00000 8.43892 -0.739890 0.000000 -1.044034
0.71457 0.00000 9.86446 -0.708085 0.000000 -0.166202
0.86758 2.74838 3.48804 -0.378527 -0.621571 -0.468057
0.86758 13.30722 3.48804 -0.378527 0.621571 -0.468057
5.23784 13.84437 9.84334 0.811146 -0.262939 -0.134307
5.23784 2.21123 9.84334 0.811146 0.262939 -0.134307
0.37602 10.26327 9.69304 0.391728 -0.007353 0.578126
0.37602 5.79233 9.69304 0.391728 0.007353 0.578126
7.57425 2.99347 3.15559 -0.508960 -0.122258 -0.745275
7.57425 13.06213 3.15559 -0.508960 0.122258 -0.745275
5.51911 0.00000 6.04999 -0.039615 0.000000 -0.595609
1.65681 8.02780 7.20577 0.050661 0.000000 0.382266
0.83061 8.02780 8.56853 0.308119 0.000000 -0.097620
6.83297 10.47120 4.17311 0.478160 0.269448 0.494867
6.83297 5.58440 4.17311 0.478160 -0.269448 0.494867
7.69056 9.96562 5.44156 0.124798 0.105458 -0.109278
7.69056 6.08998 5.44156 0.124798 -0.105458 -0.109278
2.48126 13.83866 7.56153 -0.320446 0.100790 0.508129
2.48126 2.21694 7.56153 -0.320446 -0.100790 0.508129
1.11466 14.30758 8.16599 0.454742 -0.330882 0.260654
1.11466 1.74802 8.16599 0.454742 0.330882 0.260654
7.60733 10.21315 7.97216 -0.272767 0.011011 0.236133
7.60733 5.84245 7.97216 -0.272767 -0.011011 0.236133
6.11841 9.72588 8.11020 0.423003 0.364098 0.352939
6.11841 6.32972 8.11020 0.423003 -0.364098 0.352939
0.91175 10.03862 5.13308 -0.003049 0.060625 -0.044860
0.91175 6.01698 5.13308 -0.003049 -0.060625 -0.044860
1.20285 11.22507 6.11167 0.031369 -0.019132 0.027365
1.20285 4.83053 6.11167 0.031369 0.019132 0.027365
2.52412 8.02780 3.23378 -0.182215 0.000000 0.625306
3.85266 8.02780 2.41860 0.360302 0.000000 -0.083606
5.53746 8.02780 11.01535 0.017185 0.000000 0.140077
6.35998 8.02780 9.65986 -0.050974 0.000000 0.005268
6.20381 0.00000 7.40818 0.010491 0.000000 0.464811
0.96650 0.00000 10.79244 0.148793 0.000000 0.541479
5.67495 0.00000 8.92619 0.166559 0.000000 -0.018696
1.52083 0.00000 9.31966 0.354224 0.000000 -0.007728
1.54310 2.45690 4.13471 0.231410 -0.065100 0.142440
1.54310 13.59870 4.13471 0.231410 0.065100 0.142440
0.71858 1.93382 2.88839 0.112206 0.417069 0.182966
0.71858 14.12178 2.88839 0.112206 -0.417069 0.182966
4.71422 13.83234 10.65877 -0.264991 0.001021 0.485313
4.71422 2.22326 10.65877 -0.264991 -0.001021 0.485313
6.09156 14.33107 10.06858 -0.310299 0.047836 0.069465
6.09156 1.72453 10.06858 -0.310299 -0.047836 0.069465
9.18509 10.22023 10.27651 0.165248 0.067892 -0.060016
9.18509 5.83537 10.27651 0.165248 -0.067892 -0.060016
1.09048 9.70291 10.13434 -0.316601 0.061819 -0.127341
1.09048 6.35269 10.13434 -0.316601 -0.061819 -0.127341
7.48853 2.00564 3.20394 0.044499 0.103630 -0.071815
7.48853 14.04996 3.20394 0.044499 -0.103630 -0.071815
7.20296 3.20281 2.23246 0.255309 -0.076750 0.551436
7.20296 12.85279 2.23246 0.255309 0.076750 0.551436
5.93193 0.00000 5.08055 0.088168 0.000000 0.618922
4.52944 0.00000 5.94271 0.511578 0.000000 0.215475
-----------------------------------------------------------------------------------
total drift: -0.003876 0.000000 0.009430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.4571241551 eV
energy without entropy= -656.3566721720 energy(sigma->0) = -656.40689816
d Force = 0.1309899E-02[ 0.121E-03, 0.250E-02] d Energy = 0.1453757E-02-0.144E-03
d Force = 0.9277666E+01[ 0.928E+01, 0.928E+01] d Ewald = 0.9277663E+01 0.259E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6561877E+00 (-0.6139294E+01)
number of electron 559.9999949 magnetization
augmentation part 34.4369758 magnetization
free energy = -0.647375759793E+03 energy without entropy= -0.647306780006E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3224475E+00 (-0.3875833E+00)
number of electron 559.9999946 magnetization
augmentation part 34.0543099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
0.3805
free energy = -0.647698207277E+03 energy without entropy= -0.647598983518E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1822710E+00 (-0.9853890E+00)
number of electron 559.9999953 magnetization
augmentation part 34.4941666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3304
0.5375 0.1232
free energy = -0.647880478315E+03 energy without entropy= -0.647844121951E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1260877E+00 (-0.4797475E+00)
number of electron 559.9999945 magnetization
augmentation part 34.5409447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3912
0.8683 0.2026 0.1028
free energy = -0.647754390648E+03 energy without entropy= -0.647701403118E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2130658E+00 (-0.1777669E+00)
number of electron 559.9999951 magnetization
augmentation part 34.4216474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4693
0.9076 0.6285 0.2486 0.0926
free energy = -0.647541324814E+03 energy without entropy= -0.647487815971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2715038E-01 (-0.4201024E-01)
number of electron 559.9999949 magnetization
augmentation part 34.4146870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5224
0.9718 0.9718 0.3380 0.2389 0.0917
free energy = -0.647514174432E+03 energy without entropy= -0.647440611615E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.9530078E-02 (-0.1351200E-01)
number of electron 559.9999948 magnetization
augmentation part 34.3189716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4939
1.0091 1.0091 0.4245 0.0918 0.2442 0.1849
free energy = -0.647504644353E+03 energy without entropy= -0.647427120971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.7381652E-02 (-0.2851180E-02)
number of electron 559.9999948 magnetization
augmentation part 34.3809005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5522
1.2178 1.2178 0.4578 0.4578 0.0918 0.2440 0.1784
free energy = -0.647497262701E+03 energy without entropy= -0.647416731291E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4590277E-02 (-0.2902249E-02)
number of electron 559.9999950 magnetization
augmentation part 34.2901214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.9310 0.9485 0.9485 0.4652 0.0918 0.2386 0.2386 0.1554
free energy = -0.647501852978E+03 energy without entropy= -0.647419454652E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6351041E-02 (-0.3110130E-02)
number of electron 559.9999949 magnetization
augmentation part 34.3808691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
2.3716 1.0263 0.7300 0.7300 0.4682 0.0918 0.2298 0.2298 0.1499
free energy = -0.647495501937E+03 energy without entropy= -0.647416726535E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4300341E-03 (-0.1073711E-02)
number of electron 559.9999949 magnetization
augmentation part 34.3529242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.2914 1.0843 0.9434 0.9434 0.3794 0.3542 0.0918 0.2260 0.2260 0.1491
free energy = -0.647495071903E+03 energy without entropy= -0.647407785003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1473500E-03 (-0.5811989E-03)
number of electron 559.9999949 magnetization
augmentation part 34.3328806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
2.4547 1.0901 1.0901 1.0663 0.5438 0.4640 0.0918 0.2784 0.2276 0.2276
0.1499
free energy = -0.647495219253E+03 energy without entropy= -0.647410083641E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.6060654E-03 (-0.1976635E-03)
number of electron 559.9999949 magnetization
augmentation part 34.3555344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.6300 1.3345 1.3345 0.8405 0.8405 0.4884 0.4357 0.0918 0.2901 0.2278
0.2278 0.1498
free energy = -0.647494613188E+03 energy without entropy= -0.647412232189E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1169982E-03 (-0.6143079E-04)
number of electron 559.9999949 magnetization
augmentation part 34.3552795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
2.7368 1.4326 1.4326 1.0077 1.0077 0.8109 0.4518 0.4518 0.0918 0.2838
0.2279 0.2279 0.1498
free energy = -0.647494730186E+03 energy without entropy= -0.647411878340E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1164511E-03 (-0.3043597E-04)
number of electron 559.9999949 magnetization
augmentation part 34.3572228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
2.7648 1.5452 1.5452 1.0383 1.0383 0.7067 0.7067 0.4565 0.4565 0.0918
0.2840 0.2279 0.2279 0.1498
free energy = -0.647494846637E+03 energy without entropy= -0.647412575125E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.7393827E-04 (-0.1815215E-04)
number of electron 559.9999949 magnetization
augmentation part 34.3572228 magnetization
free energy = -0.647494920575E+03 energy without entropy= -0.647411817550E+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 -37.8336 2 -39.0207 3 -38.9305 4 -38.9305 5 -39.3489
6 -37.6069 7 -37.6050 8 -37.6050 9 -41.9915 10 -41.9915
11 -45.6701 12 -45.6701 13 -45.1821 14 -45.1796 15 -45.7305
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96 -43.9723 97 -44.6673 98 -44.6673 99 -44.4677 100 -44.4677
101 -42.3386 102 -42.3386 103 -42.9550 104 -42.9550 105 -41.1210
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121 -45.3381 122 -45.3381 123 -44.7055 124 -44.7055 125 -41.2914
126 -41.2914 127 -40.6040 128 -40.6040 129 -41.5058 130 -42.6923
E-fermi : -2.4750 XC(G=0): -4.2215 alpha+bet : -3.1975
Fermi energy: -2.4750157737
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193020
Edisp (eV): -9.73682
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 468.64792 468.64792 468.64792
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Hartree122208.84995121771.34832************ -0.00000 -0.00000 178.94905
E(xc) -2497.77642 -2500.37768 -2496.08175 0.00000 -0.00000 0.87903
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.55517 -11.75995 -8.15725 0.00000 -0.00000 0.44442
-------------------------------------------------------------------------------------
Total 6.09320 3.24951 -23.68694 0.00000 0.00000 2.44553
in kB 2.64958 1.41303 -10.30009 0.00000 0.00000 1.06342
external pressure = -2.08 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.326E+02 0.208E-10 -.339E+03 -.568E-13 0.239E-12 -.362E-11 0.326E+02 0.000E+00 0.341E+03 -.191E-01 0.498E-12 -.258E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35881 8.02780 3.00058 -0.004561 0.000000 -0.580336
4.71101 8.02780 5.25708 0.082434 0.000000 -0.496916
5.59090 12.96921 5.17651 0.024541 0.001426 -0.618514
5.59090 3.08639 5.17651 0.024541 -0.001426 -0.618514
0.04122 0.00000 5.19315 0.029135 0.000000 -0.536979
3.69905 0.00000 2.93835 -0.005969 0.000000 -0.513089
2.80875 4.94704 3.02556 -0.037092 0.054089 -0.568299
2.80875 11.10856 3.02556 -0.037092 -0.054089 -0.568299
9.00776 12.00547 4.03616 -0.099888 -0.087275 -0.024423
9.00776 4.05013 4.03616 -0.099888 0.087275 -0.024423
1.24913 11.99714 8.92009 0.021059 -0.174081 -0.483024
1.24913 4.05846 8.92009 0.021059 0.174081 -0.483024
8.37604 0.00000 9.02048 0.129627 0.000000 0.008625
3.57802 8.02780 9.00974 -0.067337 0.000000 0.058026
5.98270 12.07362 8.98640 0.386635 0.414977 -0.420832
5.98270 3.98198 8.98640 0.386635 -0.414977 -0.420832
8.45938 13.30575 7.21873 0.171188 0.555500 -0.595373
8.45938 2.74985 7.21873 0.171188 -0.555500 -0.595373
3.71433 10.77476 7.19880 0.364741 -0.383888 -1.115012
3.71433 5.28084 7.19880 0.364741 0.383888 -1.115012
9.51861 5.30020 1.13479 0.314719 -0.443568 0.404346
9.51861 10.75540 1.13479 0.314719 0.443568 0.404346
4.67896 2.73623 1.15666 -0.037133 0.504468 1.152541
4.67896 13.31937 1.15666 -0.037133 -0.504468 1.152541
1.46937 8.02780 5.10043 0.061559 0.000000 0.596413
7.68232 8.02780 6.39165 -0.091036 0.000000 0.590741
2.77412 14.26434 5.60923 0.016798 -0.069417 0.703532
2.77412 1.79126 5.60923 0.016798 0.069417 0.703532
6.90992 0.00000 3.44061 -0.153217 0.000000 0.633847
0.71716 0.00000 2.11653 -0.000657 0.000000 0.487535
5.66435 6.22589 2.91073 0.221527 -0.161473 0.423543
5.66435 9.82971 2.91073 0.221527 0.161473 0.423543
4.52634 11.88015 7.79883 -0.461135 -0.030563 -0.218186
4.52634 4.17545 7.79883 -0.461135 0.030563 -0.218186
9.29556 12.20599 7.77770 -0.328754 -0.016702 -0.020597
9.29556 3.84961 7.77770 -0.328754 0.016702 -0.020597
7.07080 13.11770 7.71527 0.116254 0.127136 0.006083
7.07080 2.93790 7.71527 0.116254 -0.127136 0.006083
9.00033 14.62092 7.78526 -0.005970 -0.547843 -0.098602
9.00033 1.43468 7.78526 -0.005970 0.547843 -0.098602
4.23137 9.47912 7.82383 0.033437 0.489075 -0.194072
4.23137 6.57648 7.82383 0.033437 -0.489075 -0.194072
2.30575 10.98495 7.65205 0.194787 -0.272662 -0.089676
2.30575 5.07065 7.65205 0.194787 0.272662 -0.089676
8.51345 13.38610 5.75394 -0.023657 -0.034558 1.073783
8.51345 2.66950 5.75394 -0.023657 0.034558 1.073783
3.84781 10.72540 5.73439 -0.188035 0.071895 1.709410
3.84781 5.33020 5.73439 -0.188035 -0.071895 1.709410
1.74838 8.02780 8.22285 -0.519378 0.000000 -0.707992
7.51556 10.80289 4.94551 -0.677557 -0.366787 -0.448242
7.51556 5.25271 4.94551 -0.677557 0.366787 -0.448242
1.96942 13.85971 8.47765 -0.158815 0.102868 -0.765426
1.96942 2.19589 8.47765 -0.158815 -0.102868 -0.765426
6.83422 10.24786 8.59923 -0.067009 -0.199094 -0.377825
6.83422 5.80774 8.59923 -0.067009 0.199094 -0.377825
0.81515 11.01933 5.24628 -0.140012 0.101858 -0.097903
0.81515 5.03627 5.24628 -0.140012 -0.101858 -0.097903
2.88201 8.02780 2.33033 -0.278703 0.000000 -0.187726
3.87645 3.86019 0.61787 0.035532 0.025057 0.118417
3.87645 12.19541 0.61787 0.035532 -0.025057 0.118417
8.71096 4.17259 0.64001 -0.057444 -0.024506 0.331697
8.71096 11.88301 0.64001 -0.057444 0.024506 0.331697
1.32267 5.11240 0.70879 -0.036479 0.076691 0.224197
1.32267 10.94320 0.70879 -0.036479 -0.076691 0.224197
9.01398 6.57361 0.62650 -0.281655 0.467705 0.118728
9.01398 9.48199 0.62650 -0.281655 -0.467705 0.118728
4.18990 1.47154 0.59942 -0.216296 -0.553306 -0.179390
4.18990 14.58406 0.59942 -0.216296 0.553306 -0.179390
6.09974 2.93397 0.78823 0.331326 0.038977 0.167352
6.09974 13.12163 0.78823 0.331326 -0.038977 0.167352
9.48888 5.34560 2.69976 0.019561 0.528211 -1.192568
9.48888 10.71000 2.69976 0.019561 -0.528211 -1.192568
4.53926 2.69545 2.68699 -0.077108 0.023962 -0.704976
4.53926 13.36015 2.68699 -0.077108 -0.023962 -0.704976
5.45639 8.02780 10.04944 -0.314681 0.000000 0.086870
6.51564 0.00000 8.43242 -0.777979 0.000000 -1.022372
0.71346 0.00000 9.86632 -0.539153 0.000000 0.223082
0.85728 2.74046 3.49015 -0.141435 -0.476277 -0.201928
0.85728 13.31514 3.49015 -0.141435 0.476277 -0.201928
5.25120 13.83439 9.85094 0.388725 -0.401600 0.193367
5.25120 2.22121 9.85094 0.388725 0.401600 0.193367
0.38355 10.26957 9.70407 0.268771 0.116852 0.501510
0.38355 5.78603 9.70407 0.268771 -0.116852 0.501510
7.56576 2.99266 3.15356 -0.320036 -0.156888 -0.449647
7.56576 13.06294 3.15356 -0.320036 0.156888 -0.449647
5.52308 0.00000 6.05266 -0.035446 0.000000 -0.596777
1.65664 8.02780 7.20239 -0.009650 0.000000 0.200321
0.83198 8.02780 8.56571 0.269649 0.000000 -0.083204
6.83191 10.47103 4.16766 0.446662 0.266326 0.545175
6.83191 5.58457 4.16766 0.446662 -0.266326 0.545175
7.69457 9.96452 5.43898 0.084902 0.240448 -0.180543
7.69457 6.09108 5.43898 0.084902 -0.240448 -0.180543
2.47691 13.84081 7.56109 -0.240939 0.109164 0.461010
2.47691 2.21479 7.56109 -0.240939 -0.109164 0.461010
1.11745 14.30335 8.16353 0.379317 -0.258007 0.300685
1.11745 1.75225 8.16353 0.379317 0.258007 0.300685
7.60215 10.21308 7.97342 -0.189132 -0.004105 0.213000
7.60215 5.84252 7.97342 -0.189132 0.004105 0.213000
6.12294 9.73108 8.11070 0.265758 0.211790 0.298087
6.12294 6.32452 8.11070 0.265758 -0.211790 0.298087
0.91094 10.03940 5.12892 0.005616 0.054233 -0.002277
0.91094 6.01620 5.12892 0.005616 -0.054233 -0.002277
1.20397 11.22548 6.11304 0.009653 -0.053588 -0.019297
1.20397 4.83012 6.11304 0.009653 0.053588 -0.019297
2.53157 8.02780 3.23563 -0.132238 0.000000 0.245863
3.84929 8.02780 2.41906 0.423040 0.000000 -0.172706
5.53663 8.02780 11.02179 0.003595 0.000000 -0.059715
6.35511 8.02780 9.65754 -0.029856 0.000000 0.041749
6.19908 0.00000 7.39960 -0.046562 0.000000 0.457027
0.96539 0.00000 10.80522 0.019706 0.000000 0.020380
5.67436 0.00000 8.92752 0.212240 0.000000 -0.062458
1.52205 0.00000 9.32051 0.277748 0.000000 0.090561
1.54598 2.45645 4.13236 0.088513 -0.013514 0.026477
1.54598 13.59915 4.13236 0.088513 0.013514 0.026477
0.72022 1.93732 2.88374 0.075513 0.216351 0.078907
0.72022 14.11828 2.88374 0.075513 -0.216351 0.078907
4.70806 13.83139 10.66611 0.037077 0.018081 0.065187
4.70806 2.22421 10.66611 0.037077 -0.018081 0.065187
6.09057 14.33801 10.07101 -0.168268 0.124517 0.138936
6.09057 1.71759 10.07101 -0.168268 -0.124517 0.138936
9.18534 10.22289 10.27858 0.223133 0.049416 -0.079727
9.18534 5.83271 10.27858 0.223133 -0.049416 -0.079727
1.08931 9.69739 10.13611 -0.224519 -0.018129 -0.050461
1.08931 6.35821 10.13611 -0.224519 0.018129 -0.050461
7.48922 2.00446 3.19936 0.033305 0.098188 -0.078316
7.48922 14.05114 3.19936 0.033305 -0.098188 -0.078316
7.20742 3.20375 2.23529 0.084758 -0.044059 0.226879
7.20742 12.85185 2.23529 0.084758 0.044059 0.226879
5.93929 0.00000 5.08114 0.079629 0.000000 0.632685
4.53441 0.00000 5.94392 0.487180 0.000000 0.231129
-----------------------------------------------------------------------------------
total drift: 0.002267 0.000000 0.004481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.2317409525 eV
energy without entropy= -657.1486379275 energy(sigma->0) = -657.19018944
d Force = 0.7708839E+00[ 0.587E+00, 0.955E+00] d Energy = 0.7746168E+00-0.373E-02
d Force = 0.3906228E+02[ 0.400E+02, 0.381E+02] d Ewald = 0.3905889E+02 0.339E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.774617 1 .order -0.770884 -0.954664 -0.587103
(g-gl).g = 0.450E+01 g.g = 0.453E+01 gl.gl = 0.261E+01
g(Force) = 0.453E+01 g(Stress)= 0.000E+00 ortho = 0.406E-02
gamma = 1.71945
trial = 0.21047
opt step = 0.50385 (harmonic = 0.54665) maximal distance =0.07463215
next E = -657.651048 (d E = -1.19392)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1864622E+00 (-0.1190904E+02)
number of electron 559.9999994 magnetization
augmentation part 34.4747685 magnetization
free energy = -0.647681308812E+03 energy without entropy= -0.647616221674E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3275442E+00 (-0.4111502E+00)
number of electron 559.9999997 magnetization
augmentation part 34.3432515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
0.6658
free energy = -0.648008853060E+03 energy without entropy= -0.647943511908E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.6911741E+00 (-0.1194148E+01)
number of electron 559.9999989 magnetization
augmentation part 34.4221760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
0.8837 0.1684
free energy = -0.648700027178E+03 energy without entropy= -0.648640929541E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4546251E+00 (-0.4264966E+00)
number of electron 559.9999989 magnetization
augmentation part 34.9044029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4002
0.9030 0.1488 0.1488
free energy = -0.648245402114E+03 energy without entropy= -0.648209520422E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2871876E+00 (-0.2743601E+00)
number of electron 559.9999991 magnetization
augmentation part 34.4086460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
0.8100 0.8100 0.2765 0.1010
free energy = -0.647958214546E+03 energy without entropy= -0.647890894955E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1029082E+00 (-0.2294603E+00)
number of electron 560.0000001 magnetization
augmentation part 34.2762917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
1.0013 0.9592 0.2345 0.2345 0.0983
free energy = -0.648061122704E+03 energy without entropy= -0.648018362494E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1361128E+00 (-0.8021046E-01)
number of electron 559.9999995 magnetization
augmentation part 34.3728253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
1.3937 1.1169 0.3907 0.2448 0.2448 0.0981
free energy = -0.647925009863E+03 energy without entropy= -0.647853140067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2431685E-01 (-0.1801311E-01)
number of electron 559.9999996 magnetization
augmentation part 34.3497407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
1.9388 1.0928 0.5049 0.0980 0.2488 0.2488 0.3065
free energy = -0.647949326713E+03 energy without entropy= -0.647887855336E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2643936E-01 (-0.8584127E-02)
number of electron 559.9999994 magnetization
augmentation part 34.3785646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
2.3848 1.2216 1.0359 0.5025 0.3336 0.2442 0.2442 0.0980
free energy = -0.647922887351E+03 energy without entropy= -0.647852359763E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2807304E-03 (-0.1165503E-02)
number of electron 559.9999994 magnetization
augmentation part 34.4046302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
2.5451 1.2726 1.0702 0.7528 0.4465 0.0980 0.2444 0.2444 0.3462
free energy = -0.647923168081E+03 energy without entropy= -0.647854548447E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2598971E-03 (-0.1618065E-03)
number of electron 559.9999994 magnetization
augmentation part 34.3995505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
2.6022 1.4669 1.0775 0.7938 0.7938 0.4624 0.0980 0.2443 0.2443 0.3419
free energy = -0.647923427978E+03 energy without entropy= -0.647853970846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.4184674E-03 (-0.8383366E-03)
number of electron 559.9999993 magnetization
augmentation part 34.4107796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
2.6129 1.3519 1.2562 1.2562 0.9163 0.0980 0.2443 0.2443 0.5290 0.4894
0.3406
free energy = -0.647923846446E+03 energy without entropy= -0.647854740408E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2135519E-03 (-0.6351631E-03)
number of electron 559.9999994 magnetization
augmentation part 34.4059381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
2.7307 1.6138 1.1713 1.1713 1.0657 0.0980 0.2443 0.2443 0.3404 0.5043
0.5043 0.4486
free energy = -0.647923632894E+03 energy without entropy= -0.647855201843E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1089092E-03 (-0.1001708E-03)
number of electron 559.9999994 magnetization
augmentation part 34.4059131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
2.7710 1.7019 1.2646 1.2646 1.0851 0.0980 0.2443 0.2443 0.6338 0.6338
0.4748 0.3408 0.3968
free energy = -0.647923741803E+03 energy without entropy= -0.647854504990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1354203E-03 (-0.4875461E-04)
number of electron 559.9999994 magnetization
augmentation part 34.4040886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
2.7679 2.1299 1.2990 1.2990 0.9878 0.9878 0.7296 0.0980 0.2443 0.2443
0.5647 0.4854 0.3414 0.3578
free energy = -0.647923877223E+03 energy without entropy= -0.647854962391E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1514139E-03 (-0.5598695E-04)
number of electron 559.9999994 magnetization
augmentation part 34.4059155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
2.8704 2.0920 1.8750 1.1484 1.0293 1.0293 0.8189 0.0980 0.2443 0.2443
0.6026 0.6026 0.4735 0.3418 0.3460
free energy = -0.647924028637E+03 energy without entropy= -0.647854904535E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9857810E-04 (-0.1027254E-04)
number of electron 559.9999994 magnetization
augmentation part 34.4059155 magnetization
free energy = -0.647924127215E+03 energy without entropy= -0.647855041272E+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 -37.9259 2 -39.1821 3 -38.9964 4 -38.9964 5 -39.4098
6 -37.6160 7 -37.7184 8 -37.7184 9 -42.0977 10 -42.0977
11 -45.4731 12 -45.4731 13 -45.1382 14 -45.1334 15 -45.5658
16 -45.5658 17-100.6996 18-100.6996 19-100.5864 20-100.5864
21 -96.5755 22 -96.5755 23 -96.3907 24 -96.3907 25 -97.7274
26 -97.7093 27 -97.5639 28 -97.5639 29 -96.7893 30 -95.3608
31 -95.8450 32 -95.8450 33 -80.2886 34 -80.2886 35 -80.4045
36 -80.4045 37 -80.3271 38 -80.3271 39 -80.4395 40 -80.4395
41 -80.3250 42 -80.3250 43 -80.2825 44 -80.2825 45 -79.8976
46 -79.8976 47 -79.7948 48 -79.7948 49 -80.5848 50 -78.1942
51 -78.1942 52 -80.5439 53 -80.5439 54 -81.4393 55 -81.4393
56 -79.0480 57 -79.0480 58 -77.0384 59 -76.4759 60 -76.4759
61 -76.4931 62 -76.4931 63 -76.4803 64 -76.4803 65 -76.4673
66 -76.4673 67 -76.4467 68 -76.4467 69 -76.5022 70 -76.5022
71 -76.7929 72 -76.7929 73 -76.2028 74 -76.2028 75 -81.6175
76 -80.3684 77 -81.6343 78 -78.2534 79 -78.2534 80 -81.7734
81 -81.7734 82 -81.7298 83 -81.7298 84 -77.9615 85 -77.9615
86 -79.1749 87 -43.2082 88 -44.4397 89 -40.2961 90 -40.2961
91 -42.0298 92 -42.0298 93 -42.9061 94 -42.9061 95 -44.0166
96 -44.0166 97 -44.7266 98 -44.7266 99 -44.6128 100 -44.6128
101 -42.4522 102 -42.4522 103 -43.0466 104 -43.0466 105 -41.1701
106 -40.9473 107 -45.2683 108 -45.2164 109 -42.3089 110 -45.2781
111 -44.4391 112 -45.2218 113 -41.9362 114 -41.9362 115 -41.1084
116 -41.1084 117 -45.2056 118 -45.2056 119 -44.8289 120 -44.8289
121 -45.2608 122 -45.2608 123 -44.6825 124 -44.6825 125 -41.4469
126 -41.4469 127 -40.8236 128 -40.8236 129 -41.4867 130 -42.7347
E-fermi : -2.4061 XC(G=0): -4.2144 alpha+bet : -3.1975
Fermi energy: -2.4060889553
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.1310 2.00000
2 -31.9188 2.00000
3 -31.7265 2.00000
4 -31.7264 2.00000
5 -30.6421 2.00000
6 -30.4480 2.00000
7 -30.4479 2.00000
8 -30.3504 2.00000
9 -29.0483 2.00000
10 -29.0420 2.00000
11 -28.9278 2.00000
12 -28.9226 2.00000
13 -26.2192 2.00000
14 -26.2055 2.00000
15 -26.2024 2.00000
16 -26.1949 2.00000
17 -26.1638 2.00000
18 -26.1566 2.00000
19 -26.0069 2.00000
20 -25.9639 2.00000
21 -25.1281 2.00000
22 -25.1215 2.00000
23 -25.1079 2.00000
24 -25.0512 2.00000
25 -25.0481 2.00000
26 -24.9886 2.00000
27 -24.9711 2.00000
28 -24.9106 2.00000
29 -24.9084 2.00000
30 -24.8941 2.00000
31 -24.8933 2.00000
32 -24.8654 2.00000
33 -24.8319 2.00000
34 -24.7983 2.00000
35 -24.7563 2.00000
36 -24.7459 2.00000
37 -24.6967 2.00000
38 -24.6921 2.00000
39 -24.6830 2.00000
40 -24.6446 2.00000
41 -23.7427 2.00000
42 -23.7388 2.00000
43 -23.4433 2.00000
44 -22.8593 2.00000
45 -22.8566 2.00000
46 -22.6124 2.00000
47 -22.6084 2.00000
48 -22.5076 2.00000
49 -22.5031 2.00000
50 -21.8186 2.00000
51 -21.0074 2.00000
52 -21.0051 2.00000
53 -20.8783 2.00000
54 -20.8693 2.00000
55 -20.8333 2.00000
56 -20.8034 2.00000
57 -20.7731 2.00000
58 -20.7639 2.00000
59 -20.7426 2.00000
60 -20.7230 2.00000
61 -20.5791 2.00000
62 -20.5748 2.00000
63 -17.3706 2.00000
64 -17.2496 2.00000
65 -17.2132 2.00000
66 -17.1318 2.00000
67 -16.4685 2.00000
68 -15.7737 2.00000
69 -15.7257 2.00000
70 -15.6867 2.00000
71 -15.6699 2.00000
72 -15.5767 2.00000
73 -15.4469 2.00000
74 -15.3870 2.00000
75 -15.3331 2.00000
76 -15.3249 2.00000
77 -15.3189 2.00000
78 -15.2506 2.00000
79 -15.2341 2.00000
80 -15.2084 2.00000
81 -15.1947 2.00000
82 -15.1301 2.00000
83 -15.0626 2.00000
84 -14.9687 2.00000
85 -14.8683 2.00000
86 -14.7907 2.00000
87 -14.2531 2.00000
88 -14.2170 2.00000
89 -14.1457 2.00000
90 -14.1302 2.00000
91 -14.1285 2.00000
92 -14.1099 2.00000
93 -14.0861 2.00000
94 -14.0626 2.00000
95 -14.0325 2.00000
96 -13.9897 2.00000
97 -13.9824 2.00000
98 -13.9641 2.00000
99 -13.9629 2.00000
100 -13.9337 2.00000
101 -13.9329 2.00000
102 -13.8832 2.00000
103 -13.8454 2.00000
104 -13.8211 2.00000
105 -13.5673 2.00000
106 -13.4950 2.00000
107 -13.0666 2.00000
108 -13.0287 2.00000
109 -12.9833 2.00000
110 -12.9307 2.00000
111 -12.7576 2.00000
112 -12.7225 2.00000
113 -12.6895 2.00000
114 -12.5163 2.00000
115 -12.4421 2.00000
116 -12.3706 2.00000
117 -12.2391 2.00000
118 -12.2386 2.00000
119 -11.9283 2.00000
120 -11.9093 2.00000
121 -11.7366 2.00000
122 -11.7320 2.00000
123 -11.3639 2.00000
124 -11.3417 2.00000
125 -11.3271 2.00000
126 -11.0810 2.00000
127 -11.0449 2.00000
128 -11.0420 2.00000
129 -10.9936 2.00000
130 -10.9675 2.00000
131 -10.9671 2.00000
132 -10.9039 2.00000
133 -10.8934 2.00000
134 -10.8763 2.00000
135 -10.7733 2.00000
136 -10.7669 2.00000
137 -10.6751 2.00000
138 -10.6066 2.00000
139 -10.5693 2.00000
140 -10.4142 2.00000
141 -10.3633 2.00000
142 -10.3550 2.00000
143 -10.3465 2.00000
144 -10.2911 2.00000
145 -10.2333 2.00000
146 -10.0034 2.00000
147 -9.9830 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193046
Edisp (eV): -9.72360
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 113005.77264112123.06648************ 0.00000 0.00000 255.73809
Hartree122081.33445121652.94394************ -0.00000 -0.00000 185.75783
E(xc) -2499.49872 -2501.92550 -2497.35783 0.00000 -0.00000 0.92482
Local ************************228238.43819 0.00000 0.00000 -427.98906
n-local -656.25229 -661.61938 -669.32857 -0.00000 0.00000 -1.55681
augment 150.18523 162.44778 153.20213 -0.00000 0.00000 -0.43817
Kinetic 10163.79537 10333.65475 10151.47200 -0.00000 0.00000 -10.63231
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.50279 -11.71727 -8.07968 0.00000 0.00000 0.38620
-------------------------------------------------------------------------------------
Total 10.07042 5.38989 -14.93970 0.00000 0.00000 2.19059
in kB 4.37905 2.34375 -6.49642 0.00000 0.00000 0.95256
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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.496E+02 0.451E+02 -.187E+03 0.547E+02 -.495E+02 0.190E+03 -.521E+01 0.432E+01 -.294E+01 0.179E-03 -.487E-03 -.979E-04
-.496E+02 -.451E+02 -.187E+03 0.547E+02 0.495E+02 0.190E+03 -.521E+01 -.432E+01 -.294E+01 0.179E-03 0.487E-03 -.979E-04
-.514E+01 0.824E+02 0.762E+02 0.466E+01 -.900E+02 -.760E+02 0.490E+00 0.766E+01 -.319E+00 -.213E-02 -.161E-02 -.883E-04
-.514E+01 -.824E+02 0.762E+02 0.466E+01 0.900E+02 -.760E+02 0.490E+00 -.766E+01 -.319E+00 -.213E-02 0.161E-02 -.883E-04
0.116E+02 -.108E+02 0.159E+03 -.144E+02 0.126E+02 -.167E+03 0.260E+01 -.174E+01 0.706E+01 -.531E-02 -.375E-02 0.644E-03
0.116E+02 0.108E+02 0.159E+03 -.144E+02 -.126E+02 -.167E+03 0.260E+01 0.174E+01 0.706E+01 -.531E-02 0.375E-02 0.644E-03
-.159E+02 -.159E-13 0.496E+02 0.181E+02 0.153E-12 -.538E+02 -.217E+01 0.000E+00 0.483E+01 -.486E-03 -.166E-14 -.120E-02
0.788E+02 0.142E-12 -.292E+02 -.861E+02 0.258E-12 0.287E+02 0.772E+01 0.000E+00 0.786E+00 0.735E-04 0.768E-14 -.105E-02
-----------------------------------------------------------------------------------------------
-.270E+02 0.512E-10 -.342E+03 -.853E-12 0.456E-13 0.625E-12 0.270E+02 0.000E+00 0.341E+03 -.521E-02 0.195E-11 0.367E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35743 8.02780 2.96584 -0.002070 0.000000 -0.556074
4.71476 8.02780 5.22023 0.093545 0.000000 -0.362454
5.59166 12.97083 5.14067 0.021258 0.015499 -0.543192
5.59166 3.08477 5.14067 0.021258 -0.015499 -0.543192
0.04247 0.00000 5.15784 0.043616 0.000000 -0.431857
3.69901 0.00000 2.90636 0.008445 0.000000 -0.472141
2.80683 4.95121 2.99347 -0.009851 0.044893 -0.541801
2.80683 11.10439 2.99347 -0.009851 -0.044893 -0.541801
9.01007 11.98975 3.98217 -0.271384 0.252170 0.612829
9.01007 4.06585 3.98217 -0.271384 -0.252170 0.612829
1.25317 11.97795 8.85259 -0.068427 0.072736 0.231838
1.25317 4.07765 8.85259 -0.068427 -0.072736 0.231838
8.36917 0.00000 8.98281 0.157230 0.000000 0.350381
3.56966 8.02780 8.96877 -0.034233 0.000000 0.434829
5.99308 12.08804 8.92030 0.404879 0.322289 0.241625
5.99308 3.96756 8.92030 0.404879 -0.322289 0.241625
8.46700 13.31198 7.22187 -0.348497 0.235943 -0.035341
8.46700 2.74362 7.22187 -0.348497 -0.235943 -0.035341
3.72537 10.77054 7.19157 -0.446879 -0.103272 0.774434
3.72537 5.28506 7.19157 -0.446879 0.103272 0.774434
9.51590 5.29319 1.15248 0.120850 0.388334 -0.930042
9.51590 10.76241 1.15248 0.120850 -0.388334 -0.930042
4.67418 2.74481 1.17751 0.150289 -0.110363 0.168481
4.67418 13.31079 1.17751 0.150289 0.110363 0.168481
1.46707 8.02780 5.14096 0.118775 0.000000 0.410999
7.67985 8.02780 6.42532 -0.106851 0.000000 0.500047
2.77895 14.26221 5.65269 -0.025653 -0.089159 0.510044
2.77895 1.79339 5.65269 -0.025653 0.089159 0.510044
6.90292 0.00000 3.47764 -0.106385 0.000000 0.512803
0.71799 0.00000 2.14633 -0.013503 0.000000 0.382997
5.67573 6.21865 2.93645 0.143905 -0.132945 0.299706
5.67573 9.83695 2.93645 0.143905 0.132945 0.299706
4.51818 11.87421 7.81682 -0.596861 -0.015132 -0.648255
4.51818 4.18139 7.81682 -0.596861 0.015132 -0.648255
9.28997 12.21173 7.79835 -0.488386 -0.035213 -0.335616
9.28997 3.84387 7.79835 -0.488386 0.035213 -0.335616
7.07508 13.11530 7.73321 0.559890 0.432531 -0.468972
7.07508 2.94030 7.73321 0.559890 -0.432531 -0.468972
8.99942 14.61237 7.80508 0.109409 -0.383762 -0.265517
8.99942 1.44323 7.80508 0.109409 0.383762 -0.265517
4.23014 9.48832 7.84320 0.153048 0.432984 -0.529647
4.23014 6.56728 7.84320 0.153048 -0.432984 -0.529647
2.31041 10.98719 7.67404 0.891941 -0.706247 -0.838613
2.31041 5.06841 7.67404 0.891941 0.706247 -0.838613
8.50871 13.38838 5.76751 0.060052 -0.006061 0.692224
8.50871 2.66722 5.76751 0.060052 0.006061 0.692224
3.84094 10.72790 5.75401 -0.023239 -0.011331 0.437246
3.84094 5.32770 5.75401 -0.023239 0.011331 0.437246
1.74615 8.02780 8.21139 -0.483599 0.000000 -0.453573
7.50317 10.80961 4.95237 -0.480303 -0.525171 -0.396115
7.50317 5.24599 4.95237 -0.480303 0.525171 -0.396115
1.96832 13.85908 8.48003 -0.120137 0.000938 -0.699351
1.96832 2.19652 8.48003 -0.120137 -0.000938 -0.699351
6.83231 10.24508 8.60454 0.089104 0.008090 -0.274330
6.83231 5.81052 8.60454 0.089104 -0.008090 -0.274330
0.81126 11.01838 5.24951 -0.138816 0.179770 -0.142891
0.81126 5.03722 5.24951 -0.138816 -0.179770 -0.142891
2.87913 8.02780 2.31515 -0.415315 0.000000 0.506257
3.87878 3.86071 0.61773 0.006175 0.038293 0.211547
3.87878 12.19489 0.61773 0.006175 -0.038293 0.211547
8.71212 4.17289 0.63984 -0.130544 -0.032276 0.592890
8.71212 11.88271 0.63984 -0.130544 0.032276 0.592890
1.31442 5.11847 0.71534 0.102662 0.050202 0.348135
1.31442 10.93713 0.71534 0.102662 -0.050202 0.348135
9.01069 6.58179 0.61880 -0.056647 -0.287271 0.639600
9.01069 9.47381 0.61880 -0.056647 0.287271 0.639600
4.19181 1.46684 0.59449 -0.021184 0.063103 0.165050
4.19181 14.58876 0.59449 -0.021184 -0.063103 0.165050
6.10221 2.93002 0.79643 0.077285 0.023464 0.290841
6.10221 13.12558 0.79643 0.077285 -0.023464 0.290841
9.49314 5.34803 2.70650 0.036242 0.820505 -1.182506
9.49314 10.70757 2.70650 0.036242 -0.820505 -1.182506
4.53874 2.69663 2.69075 -0.176426 0.039925 -0.276732
4.53874 13.35897 2.69075 -0.176426 -0.039925 -0.276732
5.45254 8.02780 10.05296 -0.348117 0.000000 0.263525
6.51036 0.00000 8.42335 -0.819336 0.000000 -0.941660
0.71193 0.00000 9.86890 -0.326032 0.000000 0.722966
0.84293 2.72943 3.49308 0.178249 -0.272739 0.163268
0.84293 13.32617 3.49308 0.178249 0.272739 0.163268
5.26984 13.82047 9.86152 -0.153626 -0.517395 0.609821
5.26984 2.23513 9.86152 -0.153626 0.517395 0.609821
0.39403 10.27835 9.71944 0.117366 0.226093 0.402460
0.39403 5.77725 9.71944 0.117366 -0.226093 0.402460
7.55393 2.99153 3.15072 -0.051542 -0.212520 -0.009821
7.55393 13.06407 3.15072 -0.051542 0.212520 -0.009821
5.52862 0.00000 6.05637 -0.029556 0.000000 -0.592755
1.65639 8.02780 7.19768 -0.091412 0.000000 -0.050952
0.83390 8.02780 8.56177 0.216478 0.000000 -0.072310
6.83043 10.47080 4.16005 0.424871 0.273384 0.642531
6.83043 5.58480 4.16005 0.424871 -0.273384 0.642531
7.70015 9.96298 5.43540 0.021448 0.434117 -0.270615
7.70015 6.09262 5.43540 0.021448 -0.434117 -0.270615
2.47085 13.84382 7.56047 -0.138222 0.119968 0.427933
2.47085 2.21178 7.56047 -0.138222 -0.119968 0.427933
1.12134 14.29746 8.16011 0.278579 -0.163073 0.356605
1.12134 1.75814 8.16011 0.278579 0.163073 0.356605
7.59493 10.21298 7.97517 -0.070994 -0.022855 0.188704
7.59493 5.84262 7.97517 -0.070994 0.022855 0.188704
6.12924 9.73833 8.11138 0.039776 -0.000146 0.213644
6.12924 6.31727 8.11138 0.039776 0.000146 0.213644
0.90980 10.04048 5.12312 0.018554 0.050845 0.061768
0.90980 6.01512 5.12312 0.018554 -0.050845 0.061768
1.20554 11.22607 6.11494 -0.016833 -0.101321 -0.078118
1.20554 4.82953 6.11494 -0.016833 0.101321 -0.078118
2.54195 8.02780 3.23821 -0.089969 0.000000 -0.257606
3.84458 8.02780 2.41970 0.499296 0.000000 -0.300393
5.53546 8.02780 11.03077 -0.005689 0.000000 -0.342970
6.34834 8.02780 9.65430 -0.034429 0.000000 0.095723
6.19249 0.00000 7.38766 -0.124172 0.000000 0.441277
0.96384 0.00000 10.82303 -0.134515 0.000000 -0.658683
5.67352 0.00000 8.92939 0.272009 0.000000 -0.136692
1.52376 0.00000 9.32170 0.153110 0.000000 0.227580
1.54998 2.45584 4.12908 -0.118262 0.056752 -0.128443
1.54998 13.59976 4.12908 -0.118262 -0.056752 -0.128443
0.72250 1.94221 2.87727 0.032898 -0.045553 -0.071495
0.72250 14.11339 2.87727 0.032898 0.045553 -0.071495
4.69947 13.83006 10.67634 0.445823 0.001566 -0.474386
4.69947 2.22554 10.67634 0.445823 -0.001566 -0.474386
6.08918 14.34768 10.07441 -0.020168 0.188665 0.212402
6.08918 1.70792 10.07441 -0.020168 -0.188665 0.212402
9.18569 10.22661 10.28147 0.301094 0.050376 -0.108950
9.18569 5.82899 10.28147 0.301094 -0.050376 -0.108950
1.08768 9.68969 10.13857 -0.131402 -0.083010 0.032761
1.08768 6.36591 10.13857 -0.131402 0.083010 0.032761
7.49019 2.00282 3.19299 0.019421 0.098815 -0.087205
7.49019 14.05278 3.19299 0.019421 -0.098815 -0.087205
7.21362 3.20507 2.23923 -0.156678 0.005223 -0.260559
7.21362 12.85053 2.23923 -0.156678 -0.005223 -0.260559
5.94954 0.00000 5.08196 0.063803 0.000000 0.664900
4.54133 0.00000 5.94562 0.450663 0.000000 0.256090
-----------------------------------------------------------------------------------
total drift: 0.004865 0.000000 0.004192
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.6477312426 eV
energy without entropy= -657.5786452995 energy(sigma->0) = -657.61318827
d Force = 0.4078946E+00[-0.260E-02, 0.818E+00] d Energy = 0.4159903E+00-0.810E-02
d Force = 0.5775759E+02[ 0.597E+02, 0.558E+02] d Ewald = 0.5774857E+02 0.902E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3805221E+00 (-0.4025661E+01)
number of electron 560.0000066 magnetization
augmentation part 34.5459137 magnetization
free energy = -0.648304550728E+03 energy without entropy= -0.648239636056E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1718864E+01 (-0.1895085E+01)
number of electron 560.0000079 magnetization
augmentation part 34.3288138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2184
0.2184
free energy = -0.650023414719E+03 energy without entropy= -0.650020728164E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1645787E+01 (-0.3506994E+00)
number of electron 560.0000068 magnetization
augmentation part 34.6199854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4835
0.7364 0.2307
free energy = -0.648377628182E+03 energy without entropy= -0.648310222947E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3087579E+00 (-0.4978129E+00)
number of electron 560.0000066 magnetization
augmentation part 34.2082864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5144
1.1734 0.1849 0.1849
free energy = -0.648686386112E+03 energy without entropy= -0.648624238521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3077336E+00 (-0.2850930E+00)
number of electron 560.0000072 magnetization
augmentation part 34.4587810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7007
1.3895 1.0576 0.1778 0.1778
free energy = -0.648378652549E+03 energy without entropy= -0.648315450002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1701348E+00 (-0.3088639E+00)
number of electron 560.0000063 magnetization
augmentation part 34.4253315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
1.6692 0.9818 0.4087 0.1728 0.1728
free energy = -0.648548787362E+03 energy without entropy= -0.648484841506E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1431897E+00 (-0.5588101E-01)
number of electron 560.0000064 magnetization
augmentation part 34.5825192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
1.9480 0.9123 0.1751 0.1751 0.3501 0.3501
free energy = -0.648405597643E+03 energy without entropy= -0.648350233130E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3718446E-01 (-0.1934997E-01)
number of electron 560.0000067 magnetization
augmentation part 34.5741969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
2.1071 0.8482 0.5396 0.5396 0.1745 0.1745 0.2741
free energy = -0.648368413183E+03 energy without entropy= -0.648304006365E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3013869E-02 (-0.3773600E-02)
number of electron 560.0000068 magnetization
augmentation part 34.5069911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.2572 0.8775 0.7456 0.7456 0.3966 0.1741 0.1741 0.2529
free energy = -0.648365399314E+03 energy without entropy= -0.648298335176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1388489E-01 (-0.6818309E-02)
number of electron 560.0000067 magnetization
augmentation part 34.4825284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.2876 0.9576 0.9576 0.6867 0.3582 0.3582 0.1743 0.1743 0.2381
free energy = -0.648379284204E+03 energy without entropy= -0.648309150668E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1038525E-01 (-0.1553415E-02)
number of electron 560.0000067 magnetization
augmentation part 34.4863282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
2.3222 1.1644 1.1644 0.5925 0.4392 0.4392 0.1742 0.1742 0.2755 0.2299
free energy = -0.648368898949E+03 energy without entropy= -0.648299426966E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4266778E-02 (-0.1282964E-02)
number of electron 560.0000068 magnetization
augmentation part 34.4993057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
2.4654 1.2150 1.2150 0.5883 0.5883 0.4891 0.4891 0.1742 0.1742 0.2660
0.2221
free energy = -0.648364632171E+03 energy without entropy= -0.648295770657E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.8177596E-04 (-0.5249643E-03)
number of electron 560.0000068 magnetization
augmentation part 34.5037126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.4982 1.2379 1.2379 0.7262 0.7262 0.5014 0.4407 0.4407 0.1742 0.1742
0.2601 0.2197
free energy = -0.648364550395E+03 energy without entropy= -0.648296812341E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.3179340E-03 (-0.8723823E-04)
number of electron 560.0000069 magnetization
augmentation part 34.5072721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
2.4696 1.1625 1.1625 0.8873 0.8873 0.5016 0.5016 0.4679 0.4679 0.1742
0.1742 0.2639 0.2212
free energy = -0.648364868329E+03 energy without entropy= -0.648297832460E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3194419E-04 (-0.5793500E-05)
number of electron 560.0000069 magnetization
augmentation part 34.5072721 magnetization
free energy = -0.648364836384E+03 energy without entropy= -0.648297929260E+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 -37.8904 2 -39.1385 3 -38.9830 4 -38.9830 5 -39.3942
6 -37.6131 7 -37.7030 8 -37.7030 9 -42.1563 10 -42.1563
11 -45.4863 12 -45.4863 13 -45.1506 14 -45.1445 15 -45.5684
16 -45.5684 17-100.6868 18-100.6868 19-100.5232 20-100.5232
21 -96.5461 22 -96.5461 23 -96.4031 24 -96.4031 25 -97.7102
26 -97.6860 27 -97.5295 28 -97.5295 29 -96.7840 30 -95.3917
31 -95.8234 32 -95.8234 33 -80.2446 34 -80.2446 35 -80.3564
36 -80.3564 37 -80.3668 38 -80.3668 39 -80.4482 40 -80.4482
41 -80.3170 42 -80.3170 43 -80.3324 44 -80.3324 45 -79.9249
46 -79.9249 47 -79.6637 48 -79.6637 49 -80.5844 50 -78.2467
51 -78.2467 52 -80.5764 53 -80.5764 54 -81.4566 55 -81.4566
56 -79.0586 57 -79.0586 58 -77.0558 59 -76.4735 60 -76.4735
61 -76.4790 62 -76.4790 63 -76.4658 64 -76.4658 65 -76.4471
66 -76.4471 67 -76.4407 68 -76.4407 69 -76.5028 70 -76.5028
71 -76.7448 72 -76.7448 73 -76.2556 74 -76.2556 75 -81.6178
76 -80.3905 77 -81.6430 78 -78.2919 79 -78.2919 80 -81.7763
81 -81.7763 82 -81.7420 83 -81.7420 84 -77.9952 85 -77.9952
86 -79.1392 87 -43.2623 88 -44.5270 89 -40.4553 90 -40.4553
91 -42.1425 92 -42.1425 93 -43.0181 94 -43.0181 95 -44.1573
96 -44.1573 97 -44.8018 98 -44.8018 99 -44.6749 100 -44.6749
101 -42.4384 102 -42.4384 103 -43.0542 104 -43.0542 105 -41.2720
106 -40.8332 107 -45.3393 108 -45.1621 109 -42.4399 110 -45.4283
111 -44.5244 112 -45.1207 113 -42.0164 114 -42.0164 115 -41.1691
116 -41.1691 117 -45.3433 118 -45.3433 119 -44.7761 120 -44.7761
121 -45.3346 122 -45.3346 123 -44.7201 124 -44.7201 125 -41.5254
126 -41.5254 127 -40.8345 128 -40.8345 129 -41.5671 130 -42.7894
E-fermi : -2.4084 XC(G=0): -4.2020 alpha+bet : -3.1975
Fermi energy: -2.4084234959
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.1164 2.00000
2 -31.8757 2.00000
3 -31.7134 2.00000
4 -31.7133 2.00000
5 -30.6076 2.00000
6 -30.4332 2.00000
7 -30.4331 2.00000
8 -30.3482 2.00000
9 -29.1731 2.00000
10 -29.1672 2.00000
11 -29.0512 2.00000
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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
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-0.410 -1.789 0.000 -0.010 -0.001 0.000 -0.010 -0.001
0.000 0.000 -17.416 0.000 0.000 -17.146 0.000 0.000
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0.000 0.000 -17.146 0.000 0.000 -16.873 0.000 0.000
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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
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total augmentation occupancy for first ion, spin component: 1
2.000 -0.006 0.000 -0.146 -0.012 0.000 0.149 0.012 0.000 0.000 0.000 0.001 0.001
-0.006 0.210 0.000 0.206 0.063 0.000 -0.130 -0.055 0.000 0.000 -0.003 -0.007 -0.005
0.000 0.000 3.472 0.000 0.000 -1.444 0.000 0.000 -0.007 0.056 0.000 0.000 0.000
-0.146 0.206 0.000 3.013 -0.229 0.000 -1.040 0.206 0.000 0.000 0.056 -0.027 -0.017
-0.012 0.063 0.000 -0.229 3.013 0.000 0.206 -1.044 0.000 0.000 -0.030 0.016 0.040
0.000 0.000 -1.444 0.000 0.000 1.428 0.000 0.000 0.007 -0.035 0.000 0.000 0.000
0.149 -0.130 0.000 -1.040 0.206 0.000 1.076 -0.183 0.000 0.000 -0.032 0.025 0.015
0.012 -0.055 0.000 0.206 -1.044 0.000 -0.183 1.085 0.000 0.000 0.026 0.000 -0.033
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 0.056 0.000 0.000 -0.035 0.000 0.000 -0.001 0.007 0.000 0.000 0.000
0.000 -0.003 0.000 0.056 -0.030 0.000 -0.032 0.026 0.000 0.000 0.007 -0.002 0.000
0.001 -0.007 0.000 -0.027 0.016 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 -0.033 0.000 0.000 0.000 0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193039
Edisp (eV): -9.69991
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 113038.52557112145.34103************ 0.00000 -0.00000 245.20733
Hartree122104.86880121683.08957************ -0.00000 -0.00000 186.82667
E(xc) -2501.43458 -2503.87159 -2499.29806 0.00000 0.00000 0.89699
Local ************************228200.31453 0.00000 -0.00000 -420.87779
n-local -658.71321 -664.47658 -672.79682 -0.00000 -0.00000 -1.91837
augment 150.79989 163.05518 154.18861 -0.00000 -0.00000 -0.39835
Kinetic 10171.52148 10341.75420 10166.69706 -0.00000 -0.00000 -9.17367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.52275 -11.72909 -8.11464 0.00000 -0.00000 0.34456
-------------------------------------------------------------------------------------
Total 16.47038 8.66914 -3.74213 0.00000 0.00000 0.90738
in kB 7.16203 3.76971 -1.62724 0.00000 0.00000 0.39457
external pressure = 3.10 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
-----------------------------------------------------------------------------------------------
0.791E+02 0.241E-11 0.621E+03 -.796E+02 -.160E-13 -.625E+03 0.351E+00 0.000E+00 0.344E+01 0.881E-01 0.231E-11 -.196E+00
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0.627E+02 -.574E+02 0.118E+01 -.631E+02 0.572E+02 -.486E+01 0.194E+00 0.201E+00 0.306E+01 0.347E-01 -.564E-01 0.672E-01
0.627E+02 0.574E+02 0.118E+01 -.631E+02 -.572E+02 -.486E+01 0.194E+00 -.201E+00 0.306E+01 0.347E-01 0.564E-01 0.672E-01
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0.814E+02 0.133E-11 0.623E+03 -.814E+02 0.311E-13 -.627E+03 0.549E-01 0.000E+00 0.382E+01 -.871E-01 -.134E-11 0.217E+00
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0.529E+00 0.783E+02 0.806E+01 0.191E+00 -.857E+02 -.913E+01 -.693E+00 0.754E+01 0.116E+01 -.336E-02 -.416E-02 -.782E-02
0.529E+00 -.783E+02 0.806E+01 0.191E+00 0.857E+02 -.913E+01 -.693E+00 -.754E+01 0.116E+01 -.336E-02 0.416E-02 -.782E-02
-.193E+02 -.120E+02 -.886E+02 0.227E+02 0.137E+02 0.958E+02 -.338E+01 -.188E+01 -.733E+01 -.305E-02 -.428E-02 -.284E-02
-.193E+02 0.120E+02 -.886E+02 0.227E+02 -.137E+02 0.958E+02 -.338E+01 0.188E+01 -.733E+01 -.305E-02 0.428E-02 -.284E-02
0.224E+02 -.244E-12 0.100E+02 -.256E+02 0.160E-14 -.249E+01 0.302E+01 0.000E+00 -.748E+01 -.106E-01 0.145E-12 -.106E-01
-.790E+02 -.329E-12 0.107E+03 0.871E+02 -.877E-15 -.107E+03 -.808E+01 0.000E+00 -.460E+00 -.729E-02 0.127E-12 -.489E-02
-.735E+01 0.414E-12 -.233E+03 0.789E+01 -.985E-15 0.241E+03 -.526E+00 0.000E+00 -.830E+01 0.548E-03 -.161E-13 -.360E-03
-.809E+02 0.647E-12 -.117E+03 0.879E+02 -.121E-14 0.114E+03 -.726E+01 0.000E+00 0.347E+01 0.524E-03 0.221E-13 0.620E-03
0.215E+02 -.139E-13 -.412E+02 -.231E+02 0.103E-14 0.364E+02 0.135E+01 0.000E+00 0.497E+01 0.220E-02 -.897E-13 0.643E-02
-.239E+02 0.354E-12 -.233E+03 0.259E+02 -.415E-16 0.241E+03 -.197E+01 0.000E+00 -.812E+01 -.201E-02 -.148E-13 0.452E-03
0.798E+02 -.637E-13 -.169E+03 -.868E+02 -.132E-14 0.173E+03 0.704E+01 0.000E+00 -.448E+01 0.255E-02 -.550E-13 0.354E-02
-.780E+02 -.327E-13 -.994E+02 0.844E+02 0.251E-14 0.953E+02 -.651E+01 0.000E+00 0.460E+01 -.162E-02 -.185E-13 0.285E-02
-.538E+02 0.268E+02 -.263E+01 0.595E+02 -.288E+02 0.764E+01 -.567E+01 0.198E+01 -.503E+01 -.845E-02 0.878E-02 0.266E-02
-.538E+02 -.268E+02 -.263E+01 0.595E+02 0.288E+02 0.764E+01 -.567E+01 -.198E+01 -.503E+01 -.845E-02 -.878E-02 0.266E-02
0.882E+01 0.591E+02 0.136E+03 -.969E+01 -.648E+02 -.140E+03 0.929E+00 0.552E+01 0.466E+01 -.883E-02 0.129E-01 0.382E-03
0.882E+01 -.591E+02 0.136E+03 -.969E+01 0.648E+02 -.140E+03 0.929E+00 -.552E+01 0.466E+01 -.883E-02 -.129E-01 0.382E-03
0.528E+02 -.261E+01 -.215E+03 -.574E+02 0.276E+01 0.222E+03 0.481E+01 -.137E+00 -.644E+01 0.205E-02 0.144E-02 0.115E-02
0.528E+02 0.261E+01 -.215E+03 -.574E+02 -.276E+01 0.222E+03 0.481E+01 0.137E+00 -.644E+01 0.205E-02 -.144E-02 0.115E-02
-.568E+02 -.392E+02 -.174E+03 0.627E+02 0.433E+02 0.175E+03 -.605E+01 -.401E+01 -.132E+01 0.196E-02 0.119E-02 0.165E-02
-.568E+02 0.392E+02 -.174E+03 0.627E+02 -.433E+02 0.175E+03 -.605E+01 0.401E+01 -.132E+01 0.196E-02 -.119E-02 0.165E-02
0.673E+02 0.789E+01 -.197E+03 -.739E+02 -.828E+01 0.201E+03 0.673E+01 0.417E+00 -.438E+01 -.159E-02 -.180E-02 0.135E-03
0.673E+02 -.789E+01 -.197E+03 -.739E+02 0.828E+01 0.201E+03 0.673E+01 -.417E+00 -.438E+01 -.159E-02 0.180E-02 0.135E-03
-.495E+02 0.462E+02 -.187E+03 0.547E+02 -.507E+02 0.190E+03 -.523E+01 0.444E+01 -.293E+01 -.881E-03 -.280E-02 -.162E-03
-.495E+02 -.462E+02 -.187E+03 0.547E+02 0.507E+02 0.190E+03 -.523E+01 -.444E+01 -.293E+01 -.881E-03 0.280E-02 -.162E-03
-.564E+01 0.830E+02 0.764E+02 0.515E+01 -.909E+02 -.762E+02 0.465E+00 0.780E+01 -.312E+00 0.142E-01 0.955E-02 0.711E-02
-.564E+01 -.830E+02 0.764E+02 0.515E+01 0.909E+02 -.762E+02 0.465E+00 -.780E+01 -.312E+00 0.142E-01 -.955E-02 0.711E-02
0.109E+02 -.111E+02 0.159E+03 -.137E+02 0.128E+02 -.167E+03 0.256E+01 -.177E+01 0.704E+01 0.328E-01 0.227E-01 0.633E-02
0.109E+02 0.111E+02 0.159E+03 -.137E+02 -.128E+02 -.167E+03 0.256E+01 0.177E+01 0.704E+01 0.328E-01 -.227E-01 0.633E-02
-.167E+02 0.166E-12 0.502E+02 0.191E+02 -.111E-15 -.548E+02 -.234E+01 0.000E+00 0.507E+01 0.399E-02 -.120E-12 0.107E-01
0.801E+02 0.138E-12 -.298E+02 -.879E+02 -.334E-15 0.292E+02 0.795E+01 0.000E+00 0.718E+00 0.886E-03 -.972E-13 0.879E-02
-----------------------------------------------------------------------------------------------
-.296E+02 0.567E-10 -.334E+03 0.213E-12 0.126E-12 0.685E-11 0.296E+02 0.000E+00 0.334E+03 0.232E-01 0.221E-11 0.227E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35701 8.02780 2.94857 -0.008468 0.000000 -0.517138
4.71706 8.02780 5.20486 0.078304 0.000000 -0.306809
5.59216 12.97149 5.12324 -0.012398 0.002887 -0.498151
5.59216 3.08411 5.12324 -0.012398 -0.002887 -0.498151
0.04340 0.00000 5.14202 0.053427 0.000000 -0.380044
3.69911 0.00000 2.89097 0.012693 0.000000 -0.435366
2.80615 4.95299 2.97715 0.000752 0.060884 -0.487491
2.80615 11.10261 2.97715 0.000752 -0.060884 -0.487491
9.00721 11.98848 3.97450 -0.209317 0.153096 0.515463
9.00721 4.06712 3.97450 -0.209317 -0.153096 0.515463
1.25345 11.97334 8.83607 -0.082061 0.051378 0.238615
1.25345 4.08226 8.83607 -0.082061 -0.051378 0.238615
8.36922 0.00000 8.97646 0.062291 0.000000 0.351297
3.56680 8.02780 8.96255 -0.026184 0.000000 0.393823
6.00134 12.09640 8.90431 0.225427 0.253999 0.240295
6.00134 3.95920 8.90431 0.225427 -0.253999 0.240295
8.46468 13.31685 7.22233 -0.043657 0.017590 0.311753
8.46468 2.73875 7.22233 -0.043657 -0.017590 0.311753
3.72276 10.76797 7.19953 -0.048019 -0.074192 0.238581
3.72276 5.28763 7.19953 -0.048019 0.074192 0.238581
9.51669 5.29621 1.14552 0.044157 0.279075 -0.638411
9.51669 10.75939 1.14552 0.044157 -0.279075 -0.638411
4.67475 2.74587 1.18573 0.127446 -0.175328 -0.312248
4.67475 13.30973 1.18573 0.127446 0.175328 -0.312248
1.46795 8.02780 5.15802 0.115981 0.000000 0.343798
7.67775 8.02780 6.44156 -0.102869 0.000000 0.475552
2.78001 14.26043 5.67189 -0.027015 -0.079130 0.403264
2.78001 1.79517 5.67189 -0.027015 0.079130 0.403264
6.89951 0.00000 3.49502 -0.050022 0.000000 0.406302
0.71805 0.00000 2.15993 -0.016901 0.000000 0.317486
5.68089 6.21483 2.94779 0.060958 -0.100632 0.191874
5.68089 9.84077 2.94779 0.060958 0.100632 0.191874
4.50807 11.87229 7.81361 -0.236137 0.298162 -0.327884
4.50807 4.18331 7.81361 -0.236137 -0.298162 -0.327884
9.28202 12.21294 7.79996 -0.390441 -0.125722 -0.297625
9.28202 3.84266 7.79996 -0.390441 0.125722 -0.297625
7.08359 13.12022 7.73232 0.109455 0.426655 -0.361938
7.08359 2.93538 7.73232 0.109455 -0.426655 -0.361938
9.00058 14.60492 7.80737 0.173101 -0.055695 -0.147507
9.00058 1.45068 7.80737 0.173101 0.055695 -0.147507
4.23177 9.49660 7.84193 0.255822 -0.006776 -0.264318
4.23177 6.55900 7.84193 0.255822 0.006776 -0.264318
2.32334 10.97867 7.66952 0.080232 -0.575985 -0.491141
2.32334 5.07693 7.66952 0.080232 0.575985 -0.491141
8.50812 13.38895 5.78043 0.070969 0.020272 0.010843
8.50812 2.66665 5.78043 0.070969 -0.020272 0.010843
3.83865 10.72847 5.76536 0.004012 -0.048686 0.152666
3.83865 5.32713 5.76536 0.004012 0.048686 0.152666
1.73923 8.02780 8.20219 -0.056355 0.000000 -0.215105
7.49335 10.80473 4.94922 -0.220642 -0.122541 -0.273441
7.49335 5.25087 4.94922 -0.220642 0.122541 -0.273441
1.96644 13.85891 8.47163 0.022821 -0.205312 -0.176199
1.96644 2.19669 8.47163 0.022821 0.205312 -0.176199
6.83291 10.24439 8.60252 0.015983 0.172469 -0.004878
6.83291 5.81121 8.60252 0.015983 -0.172469 -0.004878
0.80833 11.02044 5.24859 -0.122967 0.124067 -0.104790
0.80833 5.03516 5.24859 -0.122967 -0.124067 -0.104790
2.87290 8.02780 2.31733 0.202765 0.000000 0.242267
3.87953 3.86135 0.62043 0.063699 -0.036054 0.254274
3.87953 12.19425 0.62043 0.063699 0.036054 0.254274
8.71075 4.17256 0.64748 -0.158044 -0.103268 0.456167
8.71075 11.88304 0.64748 -0.158044 0.103268 0.456167
1.31336 5.12088 0.72175 0.320398 0.000169 0.122361
1.31336 10.93472 0.72175 0.320398 -0.000169 0.122361
9.00901 6.58042 0.62488 -0.164553 -0.017518 0.345340
9.00901 9.47518 0.62488 -0.164553 0.017518 0.345340
4.19209 1.46630 0.59520 0.043630 0.227907 0.251518
4.19209 14.58930 0.59520 0.043630 -0.227907 0.251518
6.10393 2.92918 0.80258 0.013110 0.017318 0.323199
6.10393 13.12642 0.80258 0.013110 -0.017318 0.323199
9.49484 5.35939 2.69310 -0.019435 0.635254 -0.719687
9.49484 10.69621 2.69310 -0.019435 -0.635254 -0.719687
4.53630 2.69750 2.68825 -0.197510 0.025509 0.029357
4.53630 13.35810 2.68825 -0.197510 -0.025509 0.029357
5.44691 8.02780 10.05740 -0.159456 0.000000 -0.098774
6.49819 0.00000 8.40849 -0.302157 0.000000 -0.677747
0.70725 0.00000 9.87904 -0.074102 0.000000 -0.103139
0.84109 2.72270 3.49605 0.039356 -0.086903 0.112683
0.84109 13.33290 3.49605 0.039356 0.086903 0.112683
5.27324 13.80972 9.87250 0.227346 -0.445121 0.222885
5.27324 2.24588 9.87250 0.227346 0.445121 0.222885
0.39859 10.28383 9.72912 0.230419 0.309703 0.206000
0.39859 5.77177 9.72912 0.230419 -0.309703 0.206000
7.54984 2.98845 3.14977 -0.000447 -0.018459 -0.004893
7.54984 13.06715 3.14977 -0.000447 0.018459 -0.004893
5.52984 0.00000 6.04975 0.130401 0.000000 -0.249737
1.65513 8.02780 7.19565 -0.165524 0.000000 -0.320468
0.83726 8.02780 8.55969 -0.094849 0.000000 0.005209
6.83552 10.47428 4.16620 0.251552 0.159418 0.472833
6.83552 5.58132 4.16620 0.251552 -0.159418 0.472833
7.70204 9.96818 5.43085 0.046319 0.194214 -0.149146
7.70204 6.08742 5.43085 0.046319 -0.194214 -0.149146
2.46730 13.84625 7.56584 0.032282 0.122935 0.117916
2.46730 2.20935 7.56584 0.032282 -0.122935 0.117916
1.12608 14.29364 8.16374 -0.032593 0.015164 0.210633
1.12608 1.76196 8.16374 -0.032593 -0.015164 0.210633
7.59192 10.21266 7.97813 0.128639 -0.048717 0.023588
7.59192 5.84294 7.97813 0.128639 0.048717 0.023588
6.13158 9.74043 8.11436 -0.090983 -0.105431 0.107896
6.13158 6.31517 8.11436 -0.090983 0.105431 0.107896
0.90971 10.04145 5.12224 0.013226 0.091211 0.055750
0.90971 6.01415 5.12224 0.013226 -0.091211 0.055750
1.20577 11.22492 6.11448 -0.040531 -0.091786 -0.145617
1.20577 4.83068 6.11448 -0.040531 0.091786 -0.145617
2.54378 8.02780 3.23561 -0.199067 0.000000 0.059323
3.84970 8.02780 2.41599 -0.003751 0.000000 -0.340941
5.53505 8.02780 11.02892 -0.001169 0.000000 -0.075122
6.34593 8.02780 9.65461 -0.226734 0.000000 0.167867
6.18897 0.00000 7.38993 -0.237132 0.000000 0.174603
0.96165 0.00000 10.81963 -0.013172 0.000000 -0.098725
5.67682 0.00000 8.92815 0.015450 0.000000 -0.036259
1.52624 0.00000 9.32500 -0.213681 0.000000 0.454635
1.54960 2.45639 4.12647 0.006049 -0.006851 -0.016998
1.54960 13.59921 4.12647 0.006049 0.006851 -0.016998
0.72358 1.94303 2.87447 0.034537 -0.123323 -0.100291
0.72358 14.11257 2.87447 0.034537 0.123323 -0.100291
4.70277 13.82970 10.67314 0.181984 -0.006511 -0.091453
4.70277 2.22590 10.67314 0.181984 0.006511 -0.091453
6.08852 14.35293 10.07815 -0.114348 0.120388 0.194747
6.08852 1.70267 10.07815 -0.114348 -0.120388 0.194747
9.18970 10.22834 10.28089 0.127683 0.040198 0.012327
9.18970 5.82726 10.28089 0.127683 -0.040198 0.012327
1.08550 9.68639 10.13971 -0.054595 -0.140569 0.082770
1.08550 6.36921 10.13971 -0.054595 0.140569 0.082770
7.49072 2.00363 3.19001 0.005628 -0.069085 -0.084122
7.49072 14.05197 3.19001 0.005628 0.069085 -0.084122
7.21338 3.20552 2.23699 -0.170315 -0.012698 -0.266762
7.21338 12.85008 2.23699 -0.170315 0.012698 -0.266762
5.95333 0.00000 5.09083 0.079225 0.000000 0.424042
4.54919 0.00000 5.94944 0.159093 0.000000 0.157957
-----------------------------------------------------------------------------------
total drift: 0.016530 0.000000 0.018702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.0647443211 eV
energy without entropy= -657.9978371965 energy(sigma->0) = -658.03129076
d Force = 0.4146423E+00[ 0.281E+00, 0.548E+00] d Energy = 0.4170131E+00-0.237E-02
d Force =-0.7629493E+02[-0.767E+02,-0.759E+02] d Ewald =-0.7629312E+02-0.181E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.417013 1 .order -0.414642 -0.548287 -0.280998
(g-gl).g = 0.143E+01 g.g = 0.204E+01 gl.gl = 0.453E+01
g(Force) = 0.204E+01 g(Stress)= 0.000E+00 ortho =-0.887E-02
gamma = 0.31548
trial = 0.26914
opt step = 0.52546 (harmonic = 0.55209) maximal distance =0.03748443
next E = -658.200595 (d E = -0.55286)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1126378E+00 (-0.3658019E+01)
number of electron 560.0000109 magnetization
augmentation part 34.6469502 magnetization
free energy = -0.648477506162E+03 energy without entropy= -0.648412796962E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1524192E+01 (-0.1632794E+01)
number of electron 560.0000123 magnetization
augmentation part 34.4233530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2070
0.2070
free energy = -0.650001698445E+03 energy without entropy= -0.650001323443E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1466551E+01 (-0.3790451E+00)
number of electron 560.0000109 magnetization
augmentation part 34.6990427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5659
0.9440 0.1878
free energy = -0.648535147415E+03 energy without entropy= -0.648466772845E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2232170E+00 (-0.3347064E+00)
number of electron 560.0000111 magnetization
augmentation part 34.3957143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5377
1.2136 0.1998 0.1998
free energy = -0.648758364422E+03 energy without entropy= -0.648703063957E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1958643E+00 (-0.1429247E+00)
number of electron 560.0000115 magnetization
augmentation part 34.5659340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
1.4643 1.0240 0.1833 0.1833
free energy = -0.648562500142E+03 energy without entropy= -0.648503367585E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1423385E+00 (-0.3425326E+00)
number of electron 560.0000106 magnetization
augmentation part 34.5168082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
1.6385 0.9861 0.4506 0.1723 0.1723
free energy = -0.648704838594E+03 energy without entropy= -0.648645530542E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1190541E+00 (-0.6615519E-01)
number of electron 560.0000106 magnetization
augmentation part 34.7225998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
2.0528 0.9007 0.3996 0.3996 0.1742 0.1742
free energy = -0.648585784465E+03 energy without entropy= -0.648526593305E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5277252E-01 (-0.2784009E-01)
number of electron 560.0000110 magnetization
augmentation part 34.6511988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.2064 0.9219 0.5191 0.5191 0.1740 0.1740 0.3026
free energy = -0.648533011944E+03 energy without entropy= -0.648469950554E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1061603E-02 (-0.2802192E-02)
number of electron 560.0000110 magnetization
augmentation part 34.6174801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
2.2545 0.8908 0.7007 0.7007 0.1737 0.1737 0.3016 0.3016
free energy = -0.648534073547E+03 energy without entropy= -0.648467404732E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2069660E-02 (-0.1209667E-02)
number of electron 560.0000110 magnetization
augmentation part 34.5876008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.2801 1.0098 1.0098 0.5608 0.5608 0.1740 0.1740 0.3387 0.2627
free energy = -0.648536143207E+03 energy without entropy= -0.648467919770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2737074E-02 (-0.1040279E-02)
number of electron 560.0000110 magnetization
augmentation part 34.6141689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
2.4044 1.2470 1.2470 0.7208 0.5196 0.5196 0.1740 0.1740 0.3248 0.2421
free energy = -0.648533406134E+03 energy without entropy= -0.648466326683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9631483E-03 (-0.6787061E-03)
number of electron 560.0000111 magnetization
augmentation part 34.6090667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
2.4731 1.2563 1.2563 0.5975 0.5975 0.5257 0.5257 0.1740 0.1740 0.3140
0.2407
free energy = -0.648532442985E+03 energy without entropy= -0.648465649201E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3211481E-03 (-0.5063849E-04)
number of electron 560.0000111 magnetization
augmentation part 34.6010485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
2.4868 1.2327 1.2327 0.8950 0.8950 0.5093 0.5093 0.4832 0.1740 0.1740
0.3128 0.2434
free energy = -0.648532764133E+03 energy without entropy= -0.648465870751E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.5597724E-04 (-0.5689954E-04)
number of electron 560.0000111 magnetization
augmentation part 34.6010485 magnetization
free energy = -0.648532708156E+03 energy without entropy= -0.648466031501E+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 -37.8550 2 -39.0935 3 -38.9686 4 -38.9686 5 -39.3773
6 -37.6087 7 -37.6867 8 -37.6867 9 -42.2121 10 -42.2121
11 -45.4969 12 -45.4969 13 -45.1616 14 -45.1579 15 -45.5702
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21 -96.5207 22 -96.5207 23 -96.4117 24 -96.4117 25 -97.6927
26 -97.6631 27 -97.4947 28 -97.4947 29 -96.7782 30 -95.4205
31 -95.8017 32 -95.8017 33 -80.1990 34 -80.1990 35 -80.3090
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96 -44.2962 97 -44.8756 98 -44.8756 99 -44.7349 100 -44.7349
101 -42.4245 102 -42.4245 103 -43.0605 104 -43.0605 105 -41.3709
106 -40.7307 107 -45.4111 108 -45.1133 109 -42.5793 110 -45.5822
111 -44.6014 112 -45.0295 113 -42.0929 114 -42.0929 115 -41.2264
116 -41.2264 117 -45.4782 118 -45.4782 119 -44.7190 120 -44.7190
121 -45.4047 122 -45.4047 123 -44.7556 124 -44.7556 125 -41.6005
126 -41.6005 127 -40.8443 128 -40.8443 129 -41.6499 130 -42.8432
E-fermi : -2.4091 XC(G=0): -4.1965 alpha+bet : -3.1975
Fermi energy: -2.4091308661
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193016
Edisp (eV): -9.67567
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 113069.14461112165.59874************ 0.00000 -0.00000 235.06903
Hartree122123.63278121707.74397************ -0.00000 -0.00000 187.55842
E(xc) -2503.31916 -2505.76221 -2501.18666 -0.00000 -0.00000 0.87223
Local ************************228157.83976 0.00000 -0.00000 -413.55578
n-local -660.94466 -667.11681 -675.93116 -0.00000 -0.00000 -2.27114
augment 151.35568 163.60312 155.05975 -0.00000 0.00000 -0.37133
Kinetic 10179.20221 10349.59443 10181.17225 0.00000 0.00000 -7.93322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.53937 -11.73335 -8.15140 0.00000 0.00000 0.30323
-------------------------------------------------------------------------------------
Total 22.72930 11.85941 7.42588 0.00000 0.00000 -0.32856
in kB 9.88367 5.15698 3.22909 0.00000 0.00000 -0.14287
external pressure = 6.09 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
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length of vectors
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0.332E+02 0.256E+02 0.734E+02 -.363E+02 -.270E+02 -.770E+02 0.318E+01 0.145E+01 0.390E+01 -.229E-02 0.508E-02 -.490E-02
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0.297E+02 -.391E+02 -.917E+02 -.368E+02 0.428E+02 0.894E+02 0.670E+01 -.354E+01 0.235E+01 -.210E-03 0.124E-02 -.608E-02
0.297E+02 0.391E+02 -.917E+02 -.368E+02 -.428E+02 0.894E+02 0.670E+01 0.354E+01 0.235E+01 -.210E-03 -.124E-02 -.608E-02
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0.424E+00 0.780E+02 0.829E+01 0.307E+00 -.854E+02 -.935E+01 -.712E+00 0.750E+01 0.115E+01 -.918E-04 0.320E-02 -.430E-02
0.424E+00 -.780E+02 0.829E+01 0.307E+00 0.854E+02 -.935E+01 -.712E+00 -.750E+01 0.115E+01 -.918E-04 -.320E-02 -.430E-02
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0.224E+02 0.761E-13 0.883E+01 -.258E+02 -.334E-15 -.764E+00 0.305E+01 0.000E+00 -.770E+01 0.340E-02 0.374E-13 -.261E-02
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0.221E+02 0.152E-12 -.393E+02 -.240E+02 0.611E-15 0.338E+02 0.146E+01 0.000E+00 0.541E+01 -.545E-03 -.688E-14 -.930E-02
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0.795E+02 -.250E-12 -.171E+03 -.869E+02 -.273E-14 0.175E+03 0.708E+01 0.000E+00 -.472E+01 -.327E-02 -.104E-13 -.677E-02
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0.864E+01 -.587E+02 0.136E+03 -.951E+01 0.644E+02 -.141E+03 0.924E+00 -.554E+01 0.475E+01 0.361E-02 0.582E-02 -.639E-02
0.540E+02 -.348E+01 -.216E+03 -.592E+02 0.372E+01 0.223E+03 0.505E+01 -.228E+00 -.666E+01 -.149E-02 0.480E-03 0.680E-03
0.540E+02 0.348E+01 -.216E+03 -.592E+02 -.372E+01 0.223E+03 0.505E+01 0.228E+00 -.666E+01 -.149E-02 -.480E-03 0.680E-03
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0.682E+02 0.821E+01 -.196E+03 -.751E+02 -.866E+01 0.201E+03 0.689E+01 0.453E+00 -.441E+01 -.503E-02 0.214E-02 0.292E-03
0.682E+02 -.821E+01 -.196E+03 -.751E+02 0.866E+01 0.201E+03 0.689E+01 -.453E+00 -.441E+01 -.503E-02 -.214E-02 0.292E-03
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0.104E+02 -.113E+02 0.159E+03 -.131E+02 0.130E+02 -.166E+03 0.252E+01 -.179E+01 0.703E+01 -.166E-01 -.112E-01 -.117E-01
0.104E+02 0.113E+02 0.159E+03 -.131E+02 -.130E+02 -.166E+03 0.252E+01 0.179E+01 0.703E+01 -.166E-01 0.112E-01 -.117E-01
-.174E+02 -.182E-12 0.507E+02 0.201E+02 -.100E-14 -.559E+02 -.252E+01 0.000E+00 0.532E+01 -.116E-02 -.138E-13 -.120E-01
0.813E+02 0.287E-12 -.303E+02 -.897E+02 -.944E-15 0.298E+02 0.817E+01 0.000E+00 0.647E+00 0.238E-03 -.266E-13 -.107E-01
-----------------------------------------------------------------------------------------------
-.324E+02 0.400E-10 -.323E+03 -.725E-12 -.304E-12 -.104E-11 0.323E+02 0.000E+00 0.326E+03 0.241E-01 -.760E-12 -.326E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35660 8.02780 2.93212 -0.008412 0.000000 -0.501629
4.71925 8.02780 5.19022 0.063400 0.000000 -0.252609
5.59263 12.97213 5.10664 -0.043278 -0.008604 -0.450678
5.59263 3.08347 5.10664 -0.043278 0.008604 -0.450678
0.04429 0.00000 5.12694 0.062656 0.000000 -0.327785
3.69921 0.00000 2.87631 0.008647 0.000000 -0.373054
2.80550 4.95470 2.96161 -0.004242 0.084037 -0.436255
2.80550 11.10090 2.96161 -0.004242 -0.084037 -0.436255
9.00449 11.98727 3.96720 -0.151024 0.063988 0.425655
9.00449 4.06833 3.96720 -0.151024 -0.063988 0.425655
1.25372 11.96895 8.82033 -0.095722 0.030824 0.242705
1.25372 4.08665 8.82033 -0.095722 -0.030824 0.242705
8.36927 0.00000 8.97041 -0.024304 0.000000 0.361094
3.56407 8.02780 8.95664 -0.020245 0.000000 0.359484
6.00921 12.10436 8.88907 0.047576 0.185350 0.246951
6.00921 3.95124 8.88907 0.047576 -0.185350 0.246951
8.46247 13.32149 7.22276 0.264806 -0.197656 0.674715
8.46247 2.73411 7.22276 0.264806 0.197656 0.674715
3.72028 10.76553 7.20712 0.398855 -0.043934 -0.309751
3.72028 5.29007 7.20712 0.398855 0.043934 -0.309751
9.51743 5.29908 1.13890 -0.031376 0.164758 -0.463237
9.51743 10.75652 1.13890 -0.031376 -0.164758 -0.463237
4.67529 2.74687 1.19355 0.133712 -0.215723 -0.702541
4.67529 13.30873 1.19355 0.133712 0.215723 -0.702541
1.46878 8.02780 5.17427 0.112644 0.000000 0.275712
7.67575 8.02780 6.45702 -0.098676 0.000000 0.454523
2.78103 14.25874 5.69017 -0.025659 -0.068786 0.298560
2.78103 1.79686 5.69017 -0.025659 0.068786 0.298560
6.89626 0.00000 3.51157 0.005347 0.000000 0.298828
0.71811 0.00000 2.17288 -0.018647 0.000000 0.250937
5.68580 6.21119 2.95858 -0.019331 -0.070732 0.085225
5.68580 9.84441 2.95858 -0.019331 0.070732 0.085225
4.49844 11.87046 7.81055 0.117636 0.615029 -0.017344
4.49844 4.18514 7.81055 0.117636 -0.615029 -0.017344
9.27444 12.21409 7.80150 -0.294278 -0.215020 -0.258830
9.27444 3.84151 7.80150 -0.294278 0.215020 -0.258830
7.09170 13.12491 7.73146 -0.345156 0.421671 -0.250076
7.09170 2.93069 7.73146 -0.345156 -0.421671 -0.250076
9.00168 14.59782 7.80955 0.242097 0.269136 -0.027230
9.00168 1.45778 7.80955 0.242097 -0.269136 -0.027230
4.23333 9.50449 7.84072 0.370510 -0.452151 0.003218
4.23333 6.55111 7.84072 0.370510 0.452151 0.003218
2.33566 10.97056 7.66521 -0.789387 -0.442570 -0.130656
2.33566 5.08504 7.66521 -0.789387 0.442570 -0.130656
8.50756 13.38951 5.79273 0.085136 0.047997 -0.690833
8.50756 2.66609 5.79273 0.085136 -0.047997 -0.690833
3.83646 10.72902 5.77618 0.034321 -0.085438 -0.130308
3.83646 5.32658 5.77618 0.034321 0.085438 -0.130308
1.73264 8.02780 8.19342 0.356883 0.000000 0.019477
7.48400 10.80009 4.94621 0.049616 0.279709 -0.116744
7.48400 5.25551 4.94621 0.049616 -0.279709 -0.116744
1.96465 13.85874 8.46364 0.166459 -0.417732 0.355817
1.96465 2.19686 8.46364 0.166459 0.417732 0.355817
6.83348 10.24372 8.60059 -0.055823 0.333792 0.260951
6.83348 5.81188 8.60059 -0.055823 -0.333792 0.260951
0.80554 11.02240 5.24771 -0.107340 0.071538 -0.067808
0.80554 5.03320 5.24771 -0.107340 -0.071538 -0.067808
2.86697 8.02780 2.31941 0.760622 0.000000 -0.035054
3.88025 3.86197 0.62301 0.076457 -0.053772 0.236181
3.88025 12.19363 0.62301 0.076457 0.053772 0.236181
8.70946 4.17225 0.65477 -0.143239 -0.111581 0.379021
8.70946 11.88335 0.65477 -0.143239 0.111581 0.379021
1.31236 5.12317 0.72786 0.469856 -0.042878 -0.047910
1.31236 10.93243 0.72786 0.469856 0.042878 -0.047910
9.00740 6.57912 0.63067 -0.247177 0.182758 0.112535
9.00740 9.47648 0.63067 -0.247177 -0.182758 0.112535
4.19236 1.46578 0.59588 0.069202 0.299624 0.263973
4.19236 14.58982 0.59588 0.069202 -0.299624 0.263973
6.10556 2.92838 0.80844 0.003843 0.016447 0.312836
6.10556 13.12722 0.80844 0.003843 -0.016447 0.312836
9.49646 5.37020 2.68034 -0.069965 0.464738 -0.277182
9.49646 10.68540 2.68034 -0.069965 -0.464738 -0.277182
4.53398 2.69832 2.68586 -0.221650 0.008016 0.350740
4.53398 13.35728 2.68586 -0.221650 -0.008016 0.350740
5.44154 8.02780 10.06163 0.010808 0.000000 -0.450562
6.48660 0.00000 8.39435 0.190292 0.000000 -0.375968
0.70279 0.00000 9.88869 0.120884 0.000000 -0.922372
0.83934 2.71628 3.49887 -0.098917 0.086937 0.062920
0.83934 13.33932 3.49887 -0.098917 -0.086937 0.062920
5.27647 13.79949 9.88296 0.618440 -0.381790 -0.168699
5.27647 2.25611 9.88296 0.618440 0.381790 -0.168699
0.40293 10.28905 9.73833 0.346537 0.391749 0.022387
0.40293 5.76655 9.73833 0.346537 -0.391749 0.022387
7.54594 2.98551 3.14886 0.047625 0.170791 -0.001149
7.54594 13.07009 3.14886 0.047625 -0.170791 -0.001149
5.53101 0.00000 6.04344 0.283669 0.000000 0.103312
1.65393 8.02780 7.19373 -0.235414 0.000000 -0.589684
0.84047 8.02780 8.55771 -0.399028 0.000000 0.089203
6.84037 10.47759 4.17204 0.057836 0.035409 0.272460
6.84037 5.57801 4.17204 0.057836 -0.035409 0.272460
7.70384 9.97312 5.42651 0.077380 -0.037366 -0.030668
7.70384 6.08248 5.42651 0.077380 0.037366 -0.030668
2.46392 13.84856 7.57096 0.212288 0.127006 -0.201827
2.46392 2.20704 7.57096 0.212288 -0.127006 -0.201827
1.13059 14.29000 8.16721 -0.355792 0.199200 0.068116
1.13059 1.76560 8.16721 -0.355792 -0.199200 0.068116
7.58906 10.21235 7.98094 0.327661 -0.073958 -0.139749
7.58906 5.84325 7.98094 0.327661 0.073958 -0.139749
6.13381 9.74242 8.11719 -0.221462 -0.209094 0.004628
6.13381 6.31318 8.11719 -0.221462 0.209094 0.004628
0.90962 10.04238 5.12141 0.008238 0.129054 0.050247
0.90962 6.01322 5.12141 0.008238 -0.129054 0.050247
1.20599 11.22383 6.11404 -0.062988 -0.082552 -0.210114
1.20599 4.83177 6.11404 -0.062988 0.082552 -0.210114
2.54553 8.02780 3.23313 -0.304778 0.000000 0.377018
3.85458 8.02780 2.41245 -0.449946 0.000000 -0.370370
5.53466 8.02780 11.02716 0.006534 0.000000 0.190822
6.34363 8.02780 9.65490 -0.400661 0.000000 0.234031
6.18562 0.00000 7.39209 -0.364490 0.000000 -0.135496
0.95956 0.00000 10.81639 0.121278 0.000000 0.482926
5.67995 0.00000 8.92697 -0.216923 0.000000 0.064394
1.52860 0.00000 9.32814 -0.536164 0.000000 0.655478
1.54924 2.45692 4.12397 0.129493 -0.066289 0.090670
1.54924 13.59868 4.12397 0.129493 0.066289 0.090670
0.72462 1.94381 2.87180 0.037146 -0.194955 -0.128343
0.72462 14.11179 2.87180 0.037146 0.194955 -0.128343
4.70592 13.82935 10.67009 -0.095476 -0.004107 0.295240
4.70592 2.22625 10.67009 -0.095476 0.004107 0.295240
6.08789 14.35793 10.08171 -0.201697 0.053251 0.179299
6.08789 1.69767 10.08171 -0.201697 -0.053251 0.179299
9.19352 10.22999 10.28034 -0.043291 0.027974 0.126530
9.19352 5.82561 10.28034 -0.043291 -0.027974 0.126530
1.08343 9.68324 10.14079 0.017016 -0.197026 0.127515
1.08343 6.37236 10.14079 0.017016 0.197026 0.127515
7.49122 2.00439 3.18718 -0.006032 -0.233850 -0.081525
7.49122 14.05121 3.18718 -0.006032 0.233850 -0.081525
7.21316 3.20595 2.23486 -0.179595 -0.029320 -0.269161
7.21316 12.84965 2.23486 -0.179595 0.029320 -0.269161
5.95695 0.00000 5.09928 0.107642 0.000000 0.168818
4.55667 0.00000 5.95307 -0.133309 0.000000 0.067570
-----------------------------------------------------------------------------------
total drift: 0.000882 0.000000 0.030578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.2083768580 eV
energy without entropy= -658.1417002031 energy(sigma->0) = -658.17503853
d Force = 0.1418835E+00[ 0.162E-01, 0.268E+00] d Energy = 0.1436325E+00-0.175E-02
d Force =-0.7333318E+02[-0.737E+02,-0.730E+02] d Ewald =-0.7333154E+02-0.165E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2529591E+00 (-0.3702429E+01)
number of electron 560.0000087 magnetization
augmentation part 34.6739972 magnetization
free energy = -0.648785723266E+03 energy without entropy= -0.648717341526E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6267246E+00 (-0.6982303E+00)
number of electron 560.0000083 magnetization
augmentation part 34.4131847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1719
0.1719
free energy = -0.649412447833E+03 energy without entropy= -0.649378225886E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3648544E+00 (-0.6592771E+00)
number of electron 560.0000098 magnetization
augmentation part 34.4586724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3177
0.5547 0.0808
free energy = -0.649047593471E+03 energy without entropy= -0.649022491280E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2044279E-01 (-0.5189309E+00)
number of electron 560.0000081 magnetization
augmentation part 35.0322588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3997
0.9861 0.1362 0.0769
free energy = -0.649027150683E+03 energy without entropy= -0.648976928039E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1419548E+00 (-0.3267722E+00)
number of electron 560.0000085 magnetization
augmentation part 34.4844857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
1.0197 0.3118 0.1094 0.0810
free energy = -0.648885195922E+03 energy without entropy= -0.648814919943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2975950E-01 (-0.1546753E-01)
number of electron 560.0000088 magnetization
augmentation part 34.5619168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5546
1.3191 1.0277 0.0808 0.1100 0.2356
free energy = -0.648855436427E+03 energy without entropy= -0.648783590277E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.7424789E-02 (-0.1967719E-01)
number of electron 560.0000088 magnetization
augmentation part 34.6690707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5825
1.6038 1.0244 0.4367 0.0806 0.1118 0.2378
free energy = -0.648862861216E+03 energy without entropy= -0.648799151970E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1121711E-01 (-0.2622392E-02)
number of electron 560.0000088 magnetization
augmentation part 34.6299915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
1.9457 0.9860 0.7051 0.3563 0.0806 0.1117 0.2307
free energy = -0.648851644105E+03 energy without entropy= -0.648783784365E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1343971E-02 (-0.1565759E-02)
number of electron 560.0000087 magnetization
augmentation part 34.6091221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.2328 0.9256 0.9256 0.5920 0.0806 0.1117 0.2347 0.3101
free energy = -0.648850300134E+03 energy without entropy= -0.648780392036E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3688912E-04 (-0.2705516E-03)
number of electron 560.0000087 magnetization
augmentation part 34.6124927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
2.3092 1.0029 1.0029 0.5846 0.5846 0.0806 0.1117 0.2339 0.3119
free energy = -0.648850263245E+03 energy without entropy= -0.648780256435E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4523836E-04 (-0.4431361E-04)
number of electron 560.0000087 magnetization
augmentation part 34.6124927 magnetization
free energy = -0.648850218007E+03 energy without entropy= -0.648780062951E+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)
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6 -37.5734 7 -37.6349 8 -37.6349 9 -42.1920 10 -42.1920
11 -45.4941 12 -45.4941 13 -45.1636 14 -45.1579 15 -45.5554
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121 -45.3780 122 -45.3780 123 -44.7476 124 -44.7476 125 -41.5184
126 -41.5184 127 -40.7532 128 -40.7532 129 -41.6894 130 -42.7697
E-fermi : -2.4266 XC(G=0): -4.1902 alpha+bet : -3.1975
Fermi energy: -2.4266392498
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193029
Edisp (eV): -9.64776
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 113074.25982112209.10518************ -0.00000 -0.00000 241.72365
Hartree122139.10382121742.01671************ -0.00000 -0.00000 190.26220
E(xc) -2503.45106 -2505.87449 -2501.37945 -0.00000 -0.00000 0.87373
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n-local -660.90582 -665.85593 -677.60221 0.00000 -0.00000 -2.02258
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.53306 -11.73211 -8.19132 0.00000 -0.00000 0.27865
-------------------------------------------------------------------------------------
Total 22.96373 12.87631 7.38551 0.00000 0.00000 0.39225
in kB 9.98561 5.59917 3.21153 0.00000 0.00000 0.17057
external pressure = 6.27 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 3684.50
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length of vectors
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0.130E+02 -.425E-12 -.923E+03 -.447E+02 0.117E-12 0.904E+03 0.315E+02 0.000E+00 0.189E+02 0.249E-01 -.361E-12 0.817E-02
0.412E+02 -.786E-12 -.718E+03 -.126E+02 -.718E-12 0.721E+03 -.284E+02 0.000E+00 -.288E+01 -.939E-02 0.452E-13 -.148E-01
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0.592E+02 0.699E-01 -.879E+03 -.668E+02 -.121E+02 0.845E+03 0.798E+01 0.116E+02 0.341E+02 0.135E-01 -.254E-02 0.175E-01
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0.234E+02 0.964E+01 -.874E+03 -.188E+02 0.540E+01 0.842E+03 -.444E+01 -.147E+02 0.317E+02 -.111E-01 0.239E-02 0.146E-01
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-.356E+02 -.346E+02 0.436E+03 0.411E+02 0.132E+02 -.415E+03 -.552E+01 0.214E+02 -.217E+02 -.188E-01 0.112E-01 -.299E-01
0.543E+02 -.278E-11 -.220E+03 -.347E+02 -.126E-11 0.243E+03 -.196E+02 0.000E+00 -.219E+02 0.116E-01 0.442E-12 -.435E-03
0.225E+02 -.620E-14 -.986E+01 -.232E+02 0.110E-13 0.240E+01 0.492E+00 0.000E+00 0.698E+01 -.862E-03 -.105E-12 0.661E-04
0.853E+02 0.146E-12 -.145E+03 -.931E+02 0.732E-14 0.148E+03 0.778E+01 0.000E+00 -.326E+01 -.283E-02 -.754E-13 0.630E-03
0.340E+02 0.265E+02 0.741E+02 -.375E+02 -.281E+02 -.782E+02 0.341E+01 0.158E+01 0.417E+01 -.116E-02 0.125E-02 -.259E-03
0.340E+02 -.265E+02 0.741E+02 -.375E+02 0.281E+02 -.782E+02 0.341E+01 -.158E+01 0.417E+01 -.116E-02 -.125E-02 -.259E-03
-.196E+02 0.704E+02 -.494E+02 0.215E+02 -.771E+02 0.534E+02 -.188E+01 0.663E+01 -.397E+01 -.675E-03 -.339E-03 0.134E-02
-.196E+02 -.704E+02 -.494E+02 0.215E+02 0.771E+02 0.534E+02 -.188E+01 -.663E+01 -.397E+01 -.675E-03 0.339E-03 0.134E-02
-.443E+02 -.140E+02 -.399E+02 0.478E+02 0.142E+02 0.340E+02 -.334E+01 -.103E-01 0.561E+01 0.411E-03 0.130E-02 0.197E-02
-.443E+02 0.140E+02 -.399E+02 0.478E+02 -.142E+02 0.340E+02 -.334E+01 0.103E-01 0.561E+01 0.411E-03 -.130E-02 0.197E-02
0.289E+02 -.390E+02 -.924E+02 -.356E+02 0.426E+02 0.903E+02 0.655E+01 -.351E+01 0.226E+01 -.924E-03 0.218E-02 0.295E-02
0.289E+02 0.390E+02 -.924E+02 -.356E+02 -.426E+02 0.903E+02 0.655E+01 0.351E+01 0.226E+01 -.924E-03 -.218E-02 0.295E-02
-.659E+02 0.173E+02 -.563E+02 0.725E+02 -.178E+02 0.512E+02 -.639E+01 0.366E+00 0.512E+01 0.110E-04 -.709E-03 0.219E-02
-.659E+02 -.173E+02 -.563E+02 0.725E+02 0.178E+02 0.512E+02 -.639E+01 -.366E+00 0.512E+01 0.110E-04 0.709E-03 0.219E-02
0.257E+02 0.437E+02 -.728E+02 -.314E+02 -.479E+02 0.691E+02 0.557E+01 0.407E+01 0.376E+01 0.148E-02 -.124E-02 0.247E-02
0.257E+02 -.437E+02 -.728E+02 -.314E+02 0.479E+02 0.691E+02 0.557E+01 -.407E+01 0.376E+01 0.148E-02 0.124E-02 0.247E-02
0.198E+00 0.780E+02 0.838E+01 0.553E+00 -.854E+02 -.946E+01 -.743E+00 0.751E+01 0.113E+01 -.160E-03 0.991E-04 0.103E-02
0.198E+00 -.780E+02 0.838E+01 0.553E+00 0.854E+02 -.946E+01 -.743E+00 -.751E+01 0.113E+01 -.160E-03 -.991E-04 0.103E-02
-.197E+02 -.116E+02 -.884E+02 0.231E+02 0.133E+02 0.956E+02 -.345E+01 -.181E+01 -.734E+01 -.823E-03 -.414E-04 0.407E-03
-.197E+02 0.116E+02 -.884E+02 0.231E+02 -.133E+02 0.956E+02 -.345E+01 0.181E+01 -.734E+01 -.823E-03 0.414E-04 0.407E-03
0.231E+02 0.334E-12 0.935E+01 -.263E+02 0.215E-13 -.184E+01 0.307E+01 0.000E+00 -.747E+01 0.257E-02 -.900E-13 -.135E-02
-.795E+02 0.450E-12 0.109E+03 0.877E+02 0.944E-14 -.109E+03 -.815E+01 0.000E+00 -.332E+00 0.136E-03 -.925E-13 -.366E-02
-.804E+01 0.956E-13 -.233E+03 0.861E+01 0.146E-13 0.241E+03 -.602E+00 0.000E+00 -.828E+01 0.256E-02 -.298E-13 0.178E-02
-.813E+02 0.248E-12 -.117E+03 0.885E+02 0.153E-13 0.114E+03 -.735E+01 0.000E+00 0.347E+01 0.112E-02 -.662E-13 0.285E-02
0.232E+02 -.914E-13 -.386E+02 -.252E+02 -.170E-12 0.324E+02 0.159E+01 0.000E+00 0.570E+01 0.166E-03 0.435E-13 0.325E-02
-.243E+02 -.436E-12 -.232E+03 0.262E+02 -.303E-13 0.240E+03 -.201E+01 0.000E+00 -.807E+01 0.966E-03 0.440E-13 0.192E-02
0.785E+02 -.142E-12 -.171E+03 -.854E+02 -.828E-13 0.176E+03 0.685E+01 0.000E+00 -.473E+01 -.236E-02 0.193E-14 0.268E-02
-.792E+02 0.894E-13 -.100E+03 0.860E+02 -.535E-13 0.957E+02 -.673E+01 0.000E+00 0.462E+01 -.370E-03 0.557E-13 0.430E-02
-.553E+02 0.261E+02 -.283E+01 0.612E+02 -.282E+02 0.797E+01 -.582E+01 0.195E+01 -.507E+01 0.101E-02 -.179E-02 -.470E-02
-.553E+02 -.261E+02 -.283E+01 0.612E+02 0.282E+02 0.797E+01 -.582E+01 -.195E+01 -.507E+01 0.101E-02 0.179E-02 -.470E-02
0.822E+01 0.578E+02 0.137E+03 -.904E+01 -.633E+02 -.141E+03 0.883E+00 0.544E+01 0.472E+01 0.225E-02 -.366E-02 -.627E-02
0.822E+01 -.578E+02 0.137E+03 -.904E+01 0.633E+02 -.141E+03 0.883E+00 -.544E+01 0.472E+01 0.225E-02 0.366E-02 -.627E-02
0.543E+02 -.450E+01 -.215E+03 -.593E+02 0.480E+01 0.221E+03 0.501E+01 -.329E+00 -.648E+01 0.234E-03 0.213E-02 0.314E-02
0.543E+02 0.450E+01 -.215E+03 -.593E+02 -.480E+01 0.221E+03 0.501E+01 0.329E+00 -.648E+01 0.234E-03 -.213E-02 0.314E-02
-.552E+02 -.417E+02 -.173E+03 0.609E+02 0.460E+02 0.175E+03 -.587E+01 -.420E+01 -.128E+01 0.755E-03 0.664E-03 0.282E-02
-.552E+02 0.417E+02 -.173E+03 0.609E+02 -.460E+02 0.175E+03 -.587E+01 0.420E+01 -.128E+01 0.755E-03 -.664E-03 0.282E-02
0.682E+02 0.885E+01 -.196E+03 -.750E+02 -.933E+01 0.200E+03 0.684E+01 0.514E+00 -.431E+01 -.276E-02 -.104E-02 0.216E-02
0.682E+02 -.885E+01 -.196E+03 -.750E+02 0.933E+01 0.200E+03 0.684E+01 -.514E+00 -.431E+01 -.276E-02 0.104E-02 0.216E-02
-.485E+02 0.481E+02 -.186E+03 0.537E+02 -.529E+02 0.189E+03 -.515E+01 0.464E+01 -.287E+01 -.202E-02 -.511E-03 0.230E-02
-.485E+02 -.481E+02 -.186E+03 0.537E+02 0.529E+02 0.189E+03 -.515E+01 -.464E+01 -.287E+01 -.202E-02 0.511E-03 0.230E-02
-.642E+01 0.833E+02 0.771E+02 0.601E+01 -.912E+02 -.769E+02 0.416E+00 0.782E+01 -.278E+00 -.235E-02 -.184E-02 -.687E-02
-.642E+01 -.833E+02 0.771E+02 0.601E+01 0.912E+02 -.769E+02 0.416E+00 -.782E+01 -.278E+00 -.235E-02 0.184E-02 -.687E-02
0.977E+01 -.110E+02 0.159E+03 -.124E+02 0.127E+02 -.166E+03 0.247E+01 -.174E+01 0.690E+01 -.655E-02 -.421E-02 -.882E-02
0.977E+01 0.110E+02 0.159E+03 -.124E+02 -.127E+02 -.166E+03 0.247E+01 0.174E+01 0.690E+01 -.655E-02 0.421E-02 -.882E-02
-.178E+02 -.169E-12 0.512E+02 0.206E+02 -.255E-12 -.568E+02 -.265E+01 0.000E+00 0.553E+01 -.622E-03 0.654E-13 -.278E-02
0.815E+02 0.216E-12 -.308E+02 -.897E+02 -.158E-12 0.303E+02 0.813E+01 0.000E+00 0.582E+00 0.151E-03 0.589E-13 -.708E-03
-----------------------------------------------------------------------------------------------
-.365E+02 0.297E-10 -.321E+03 -.122E-11 0.351E-12 0.988E-12 0.364E+02 0.000E+00 0.322E+03 0.311E-01 0.632E-11 -.870E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35620 8.02780 2.91336 -0.019203 0.000000 -0.462051
4.72169 8.02780 5.17652 0.054926 0.000000 -0.219546
5.59228 12.97242 5.08857 -0.045369 -0.001420 -0.414783
5.59228 3.08318 5.08857 -0.045369 0.001420 -0.414783
0.04584 0.00000 5.11180 0.050772 0.000000 -0.266661
3.69940 0.00000 2.86075 0.015370 0.000000 -0.317637
2.80500 4.95714 2.94447 -0.002646 0.083665 -0.384543
2.80500 11.09846 2.94447 -0.002646 -0.083665 -0.384543
9.00033 11.98744 3.96889 -0.070023 -0.045052 0.266163
9.00033 4.06816 3.96889 -0.070023 0.045052 0.266163
1.25242 11.96649 8.81356 -0.057286 0.015445 0.180889
1.25242 4.08911 8.81356 -0.057286 -0.015445 0.180889
8.36893 0.00000 8.97194 -0.099405 0.000000 0.311617
3.56193 8.02780 8.95824 -0.028145 0.000000 0.293057
6.01521 12.11255 8.88270 -0.037493 0.110769 0.198860
6.01521 3.94305 8.88270 -0.037493 -0.110769 0.198860
8.46509 13.32154 7.23347 0.106699 0.066910 -0.567935
8.46509 2.73406 7.23347 0.106699 -0.066910 -0.567935
3.72478 10.76322 7.20740 0.134071 0.077152 -0.065294
3.72478 5.29238 7.20740 0.134071 -0.077152 -0.065294
9.51745 5.30355 1.12731 0.103086 -0.005116 0.012878
9.51745 10.75205 1.12731 0.103086 0.005116 0.012878
4.67772 2.74420 1.18793 0.068887 -0.017142 -0.077557
4.67772 13.31140 1.18793 0.068887 0.017142 -0.077557
1.47108 8.02780 5.18940 0.107621 0.000000 0.222763
7.67289 8.02780 6.47439 -0.091767 0.000000 0.433848
2.78131 14.25655 5.70702 -0.019090 -0.057425 0.242776
2.78131 1.79905 5.70702 -0.019090 0.057425 0.242776
6.89417 0.00000 3.52725 0.050071 0.000000 0.186198
0.71786 0.00000 2.18542 -0.017162 0.000000 0.178016
5.68879 6.20766 2.96712 -0.075349 -0.044187 0.013426
5.68879 9.84794 2.96712 -0.075349 0.044187 0.013426
4.49382 11.87875 7.80824 0.115220 0.490653 0.039537
4.49382 4.17685 7.80824 0.115220 -0.490653 0.039537
9.26482 12.21153 7.79853 -0.022548 -0.480976 0.011566
9.26482 3.84407 7.79853 -0.022548 0.480976 0.011566
7.09178 13.13456 7.72703 -0.486845 0.394817 -0.103315
7.09178 2.92104 7.72703 -0.486845 -0.394817 -0.103315
9.00616 14.59723 7.81059 0.300500 0.331295 0.102200
9.00616 1.45837 7.81059 0.300500 -0.331295 0.102200
4.24009 9.50277 7.83996 0.396645 -0.413492 0.053367
4.24009 6.55283 7.83996 0.396645 0.413492 0.053367
2.33169 10.95829 7.66031 -0.610064 -0.424924 -0.085730
2.33169 5.09731 7.66031 -0.610064 0.424924 -0.085730
8.50850 13.39062 5.79027 0.097594 0.027073 -0.020091
8.50850 2.66498 5.79027 0.097594 -0.027073 -0.020091
3.83553 10.72807 5.78140 0.108453 -0.104444 -0.446371
3.83553 5.32753 5.78140 0.108453 0.104444 -0.446371
1.73374 8.02780 8.18786 0.031755 0.000000 0.083983
7.47851 10.80131 4.94240 0.314999 0.324025 0.195801
7.47851 5.25429 4.94240 0.314999 -0.324025 0.195801
1.96602 13.85218 8.46380 -0.083464 -0.316154 0.398759
1.96602 2.20342 8.46380 -0.083464 0.316154 0.398759
6.83300 10.24844 8.60334 -0.008121 0.246355 0.043393
6.83300 5.80716 8.60334 -0.008121 -0.246355 0.043393
0.80202 11.02481 5.24608 -0.122232 0.002336 -0.116998
0.80202 5.03079 5.24608 -0.122232 -0.002336 -0.116998
2.87476 8.02780 2.32025 0.059312 0.000000 0.189362
3.88191 3.86155 0.62838 0.055044 0.015532 0.123164
3.88191 12.19405 0.62838 0.055044 -0.015532 0.123164
8.70638 4.17031 0.66550 -0.090717 -0.099733 0.204863
8.70638 11.88529 0.66550 -0.090717 0.099733 0.204863
1.31895 5.12404 0.73121 0.287409 -0.026995 -0.203034
1.31895 10.93156 0.73121 0.287409 0.026995 -0.203034
9.00251 6.58108 0.63628 -0.286356 0.353781 -0.215017
9.00251 9.47452 0.63628 -0.286356 -0.353781 -0.215017
4.19360 1.47007 0.60042 -0.012830 0.030525 0.086134
4.19360 14.58553 0.60042 -0.012830 -0.030525 0.086134
6.10672 2.92810 0.81719 0.126968 0.034397 0.224162
6.10672 13.12750 0.81719 0.126968 -0.034397 0.224162
9.49646 5.38462 2.66752 -0.092945 0.250798 0.048487
9.49646 10.67098 2.66752 -0.092945 -0.250798 0.048487
4.52900 2.69899 2.68969 -0.181798 -0.010493 0.054295
4.52900 13.35661 2.68969 -0.181798 0.010493 0.054295
5.43812 8.02780 10.05750 -0.199233 0.000000 0.030341
6.48180 0.00000 8.37908 0.141019 0.000000 0.222792
0.70168 0.00000 9.88089 -0.164175 0.000000 0.142595
0.83664 2.71334 3.50174 -0.075459 0.011248 -0.000450
0.83664 13.34226 3.50174 -0.075459 -0.011248 -0.000450
5.28820 13.78674 9.88735 0.375826 -0.356094 0.088081
5.28820 2.26886 9.88735 0.375826 0.356094 0.088081
0.41119 10.29859 9.74484 0.230894 0.328130 0.152862
0.41119 5.75701 9.74484 0.230894 -0.328130 0.152862
7.54407 2.98619 3.14824 -0.007678 0.045099 -0.168816
7.54407 13.06941 3.14824 -0.007678 -0.045099 -0.168816
5.53617 0.00000 6.04082 0.010670 0.000000 0.379064
1.64949 8.02780 7.18332 -0.209664 0.000000 -0.460671
0.83644 8.02780 8.55777 -0.077680 0.000000 -0.047813
6.84451 10.48036 4.18017 -0.126468 -0.050441 0.042370
6.84451 5.57524 4.18017 -0.126468 0.050441 0.042370
7.70625 9.97585 5.42314 0.061397 -0.001247 -0.045212
7.70625 6.07975 5.42314 0.061397 0.001247 -0.045212
2.46494 13.85207 7.57127 0.238068 0.109467 -0.262665
2.46494 2.20353 7.57127 0.238068 -0.109467 -0.262665
1.12812 14.29065 8.17058 -0.152872 0.099400 0.127815
1.12812 1.76495 8.17058 -0.152872 -0.099400 0.127815
7.59221 10.21100 7.98067 0.152362 -0.072948 -0.002806
7.59221 5.84460 7.98067 0.152362 0.072948 -0.002806
6.13188 9.74053 8.11915 -0.101180 -0.103834 0.096286
6.13188 6.31507 8.11915 -0.101180 0.103834 0.096286
0.90970 10.04500 5.12163 -0.003716 0.132101 0.020997
0.90970 6.01060 5.12163 -0.003716 -0.132101 0.020997
1.20517 11.22182 6.11050 -0.023082 -0.036544 -0.142664
1.20517 4.83378 6.11050 -0.023082 0.036544 -0.142664
2.54199 8.02780 3.23730 -0.124751 0.000000 0.054248
3.85088 8.02780 2.40436 0.060133 0.000000 -0.255056
5.53450 8.02780 11.02892 -0.052738 0.000000 -0.102896
6.33591 8.02780 9.65872 -0.124298 0.000000 0.062964
6.17774 0.00000 7.39144 -0.424538 0.000000 -0.461629
0.96004 0.00000 10.82170 -0.097666 0.000000 -0.128742
5.67869 0.00000 8.92718 0.011247 0.000000 -0.107899
1.52190 0.00000 9.34038 -0.009690 0.000000 0.220458
1.55100 2.45625 4.12371 0.093723 -0.053124 0.066758
1.55100 13.59935 4.12371 0.093723 0.053124 0.066758
0.72589 1.94132 2.86804 0.049554 -0.097928 -0.029754
0.72589 14.11428 2.86804 0.049554 0.097928 -0.029754
4.70655 13.82906 10.67262 0.031546 -0.037833 0.068384
4.70655 2.22654 10.67262 0.031546 0.037833 0.068384
6.08435 14.36209 10.08686 -0.096405 0.095574 0.165788
6.08435 1.69351 10.08686 -0.096405 -0.095574 0.165788
9.19541 10.23152 10.28192 0.059642 0.051046 0.034472
9.19541 5.82408 10.28192 0.059642 -0.051046 0.034472
1.08230 9.67809 10.14349 0.015627 -0.161425 0.088012
1.08230 6.37751 10.14349 0.015627 0.161425 0.088012
7.49147 2.00129 3.18402 0.003418 -0.082716 -0.071018
7.49147 14.05431 3.18402 0.003418 0.082716 -0.071018
7.21023 3.20578 2.22927 -0.126610 -0.060475 -0.103103
7.21023 12.84982 2.22927 -0.126610 0.060475 -0.103103
5.96103 0.00000 5.10754 0.168432 0.000000 -0.063225
4.55961 0.00000 5.95655 -0.039186 0.000000 0.031747
-----------------------------------------------------------------------------------
total drift: -0.012777 0.000000 0.019635
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.4979749461 eV
energy without entropy= -658.4278198901 energy(sigma->0) = -658.46289742
d Force = 0.2893444E+00[ 0.190E+00, 0.389E+00] d Energy = 0.2895981E+00-0.254E-03
d Force =-0.1485239E+02[-0.145E+02,-0.152E+02] d Ewald =-0.1485252E+02 0.126E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.289598 1 .order -0.289344 -0.388999 -0.189690
(g-gl).g = 0.109E+01 g.g = 0.118E+01 gl.gl = 0.204E+01
g(Force) = 0.118E+01 g(Stress)= 0.000E+00 ortho = 0.631E-01
gamma = 0.53506
trial = 0.32041
opt step = 0.62535 (harmonic = 0.62535) maximal distance =0.03389857
next E = -658.587988 (d E = -0.37961)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5902543E-01 (-0.3354519E+01)
number of electron 560.0000022 magnetization
augmentation part 34.6750442 magnetization
free energy = -0.648909288676E+03 energy without entropy= -0.648834992414E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5397844E+00 (-0.5979769E+00)
number of electron 560.0000018 magnetization
augmentation part 34.4139665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1656
0.1656
free energy = -0.649449073050E+03 energy without entropy= -0.649416804193E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2450475E+00 (-0.6658653E+00)
number of electron 560.0000033 magnetization
augmentation part 34.4399824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2865
0.4983 0.0748
free energy = -0.649204025512E+03 energy without entropy= -0.649184703542E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1052174E+00 (-0.4565720E+00)
number of electron 560.0000016 magnetization
augmentation part 34.9905920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3928
0.9687 0.1367 0.0731
free energy = -0.649098808105E+03 energy without entropy= -0.649038228243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.9028139E-01 (-0.3101993E+00)
number of electron 560.0000021 magnetization
augmentation part 34.4597960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3635
1.0024 0.2672 0.1088 0.0755
free energy = -0.649008526713E+03 energy without entropy= -0.648931508965E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3286655E-01 (-0.1914828E-01)
number of electron 560.0000023 magnetization
augmentation part 34.5400639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5690
1.4168 1.0212 0.0757 0.1102 0.2213
free energy = -0.648975660159E+03 energy without entropy= -0.648902581976E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1391339E-02 (-0.1593323E-01)
number of electron 560.0000022 magnetization
augmentation part 34.6744131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
1.7291 1.0290 0.4938 0.0756 0.1114 0.2228
free energy = -0.648974268820E+03 energy without entropy= -0.648900895429E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4730420E-02 (-0.1452622E-02)
number of electron 560.0000022 magnetization
augmentation part 34.6416141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
2.1080 0.9596 0.7677 0.0756 0.1113 0.2201 0.3643
free energy = -0.648969538400E+03 energy without entropy= -0.648897443070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1446024E-02 (-0.5931658E-03)
number of electron 560.0000022 magnetization
augmentation part 34.6100876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
2.2470 0.9089 0.6782 0.6782 0.0756 0.1113 0.2216 0.2872
free energy = -0.648968092376E+03 energy without entropy= -0.648892990744E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1267263E-03 (-0.3164734E-03)
number of electron 560.0000022 magnetization
augmentation part 34.6184400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
2.3326 0.9887 0.9887 0.8555 0.4298 0.0756 0.1113 0.2210 0.2442
free energy = -0.648967965650E+03 energy without entropy= -0.648894406717E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1418749E-03 (-0.7110653E-04)
number of electron 560.0000022 magnetization
augmentation part 34.6122984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7269
2.4078 1.1940 1.1940 0.7000 0.7000 0.4223 0.0756 0.1113 0.2214 0.2423
free energy = -0.648967823775E+03 energy without entropy= -0.648892914996E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3270630E-05 (-0.1471236E-04)
number of electron 560.0000022 magnetization
augmentation part 34.6122984 magnetization
free energy = -0.648967827045E+03 energy without entropy= -0.648892937871E+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)
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6 -37.5384 7 -37.5827 8 -37.5827 9 -42.1670 10 -42.1670
11 -45.4859 12 -45.4859 13 -45.1612 14 -45.1577 15 -45.5370
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26 -97.6494 27 -97.4141 28 -97.4141 29 -96.6937 30 -95.4427
31 -95.7070 32 -95.7070 33 -80.1462 34 -80.1462 35 -80.4369
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91 -42.2553 92 -42.2553 93 -43.0180 94 -43.0180 95 -44.1166
96 -44.1166 97 -44.7302 98 -44.7302 99 -44.5792 100 -44.5792
101 -42.3857 102 -42.3857 103 -43.0450 104 -43.0450 105 -41.2084
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121 -45.3492 122 -45.3492 123 -44.7348 124 -44.7348 125 -41.4335
126 -41.4335 127 -40.6626 128 -40.6626 129 -41.7249 130 -42.6896
E-fermi : -2.4403 XC(G=0): -4.1927 alpha+bet : -3.1975
Fermi energy: -2.4402865860
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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276 -2.5603 1.99931
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279 -2.4810 1.75095
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286 -0.9025 0.00000
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294 0.6663 0.00000
295 0.6809 0.00000
296 0.7482 0.00000
297 0.8085 0.00000
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300 1.3854 0.00000
301 1.5986 0.00000
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308 1.9930 0.00000
309 2.1936 0.00000
310 2.2733 0.00000
311 2.3056 0.00000
312 2.3485 0.00000
313 2.4914 0.00000
314 2.5369 0.00000
315 2.5710 0.00000
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319 2.6951 0.00000
320 2.8334 0.00000
321 2.8529 0.00000
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323 2.8908 0.00000
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325 3.0311 0.00000
326 3.0313 0.00000
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328 3.0995 0.00000
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335 3.3503 0.00000
336 3.4266 0.00000
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350 3.9095 0.00000
351 3.9505 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193014
Edisp (eV): -9.62022
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 468.64792 468.64792 468.64792
Ewald 113077.30619112249.95898************ 0.00000 0.00000 248.45819
Hartree122149.13192121770.55073************ -0.00000 -0.00000 193.00520
E(xc) -2503.58494 -2505.98773 -2501.57388 0.00000 -0.00000 0.87611
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.52732 -11.72829 -8.23579 0.00000 -0.00000 0.25610
-------------------------------------------------------------------------------------
Total 23.24945 13.90279 7.54412 0.00000 0.00000 1.08656
in kB 10.10985 6.04553 3.28050 0.00000 0.00000 0.47248
external pressure = 6.48 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 3684.50
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-----------------------------------------------------------------------------------------------
-.403E+02 -.158E-10 -.318E+03 -.696E-12 0.495E-12 -.536E-12 0.404E+02 0.000E+00 0.318E+03 -.490E-01 0.110E-11 -.157E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35582 8.02780 2.89551 -0.032098 0.000000 -0.422410
4.72402 8.02780 5.16349 0.047014 0.000000 -0.189216
5.59195 12.97270 5.07138 -0.047653 0.004674 -0.377659
5.59195 3.08290 5.07138 -0.047653 -0.004674 -0.377659
0.04733 0.00000 5.09738 0.039342 0.000000 -0.205524
3.69959 0.00000 2.84593 0.021333 0.000000 -0.268014
2.80452 4.95946 2.92816 -0.000407 0.085830 -0.332923
2.80452 11.09614 2.92816 -0.000407 -0.085830 -0.332923
8.99638 11.98761 3.97051 0.000208 -0.130217 0.132731
8.99638 4.06799 3.97051 0.000208 0.130217 0.132731
1.25119 11.96415 8.80711 -0.019943 0.001057 0.120406
1.25119 4.09145 8.80711 -0.019943 -0.001057 0.120406
8.36860 0.00000 8.97340 -0.171142 0.000000 0.265685
3.55990 8.02780 8.95976 -0.038449 0.000000 0.229831
6.02092 12.12034 8.87664 -0.117206 0.037822 0.152294
6.02092 3.93526 8.87664 -0.117206 -0.037822 0.152294
8.46758 13.32158 7.24367 -0.057783 0.333943 -1.700913
8.46758 2.73402 7.24367 -0.057783 -0.333943 -1.700913
3.72907 10.76102 7.20767 -0.115669 0.196635 0.174977
3.72907 5.29458 7.20767 -0.115669 -0.196635 0.174977
9.51746 5.30780 1.11627 0.233149 -0.187514 0.465984
9.51746 10.74780 1.11627 0.233149 0.187514 0.465984
4.68003 2.74167 1.18258 0.012767 0.182672 0.474132
4.68003 13.31393 1.18258 0.012767 -0.182672 0.474132
1.47327 8.02780 5.20380 0.103065 0.000000 0.170646
7.67016 8.02780 6.49092 -0.085710 0.000000 0.415960
2.78158 14.25446 5.72305 -0.011653 -0.045733 0.188984
2.78158 1.80114 5.72305 -0.011653 0.045733 0.188984
6.89218 0.00000 3.54218 0.092638 0.000000 0.074222
0.71763 0.00000 2.19736 -0.014160 0.000000 0.103875
5.69164 6.20431 2.97524 -0.130303 -0.019316 -0.056266
5.69164 9.85129 2.97524 -0.130303 0.019316 -0.056266
4.48942 11.88663 7.80603 0.112567 0.369354 0.091196
4.48942 4.16897 7.80603 0.112567 -0.369354 0.091196
9.25567 12.20910 7.79571 0.242022 -0.753054 0.273724
9.25567 3.84650 7.79571 0.242022 0.753054 0.273724
7.09186 13.14375 7.72280 -0.618373 0.372992 0.034353
7.09186 2.91185 7.72280 -0.618373 -0.372992 0.034353
9.01042 14.59667 7.81158 0.356436 0.390004 0.227058
9.01042 1.45893 7.81158 0.356436 -0.390004 0.227058
4.24653 9.50114 7.83924 0.421395 -0.380345 0.101322
4.24653 6.55446 7.83924 0.421395 0.380345 0.101322
2.32792 10.94662 7.65565 -0.442625 -0.406867 -0.040817
2.32792 5.10898 7.65565 -0.442625 0.406867 -0.040817
8.50939 13.39167 5.78794 0.112663 0.008321 0.562982
8.50939 2.66393 5.78794 0.112663 -0.008321 0.562982
3.83465 10.72716 5.78636 0.179199 -0.122984 -0.754222
3.83465 5.32844 5.78636 0.179199 0.122984 -0.754222
1.73480 8.02780 8.18256 -0.263059 0.000000 0.151177
7.47328 10.80247 4.93876 0.594307 0.379606 0.525372
7.47328 5.25313 4.93876 0.594307 -0.379606 0.525372
1.96733 13.84593 8.46394 -0.313900 -0.221798 0.446339
1.96733 2.20967 8.46394 -0.313900 0.221798 0.446339
6.83255 10.25293 8.60595 0.037378 0.162935 -0.154865
6.83255 5.80267 8.60595 0.037378 -0.162935 -0.154865
0.79866 11.02711 5.24452 -0.136208 -0.064406 -0.162447
0.79866 5.02849 5.24452 -0.136208 0.064406 -0.162447
2.88217 8.02780 2.32106 -0.653718 0.000000 0.390819
3.88349 3.86115 0.63350 0.037481 0.082028 0.024595
3.88349 12.19445 0.63350 0.037481 -0.082028 0.024595
8.70345 4.16847 0.67571 -0.040940 -0.084528 0.042216
8.70345 11.88713 0.67571 -0.040940 0.084528 0.042216
1.32522 5.12487 0.73439 0.121569 -0.012183 -0.353435
1.32522 10.93073 0.73439 0.121569 0.012183 -0.353435
8.99785 6.58294 0.64162 -0.334237 0.533840 -0.538267
8.99785 9.47266 0.64162 -0.334237 -0.533840 -0.538267
4.19479 1.47415 0.60474 -0.093841 -0.236089 -0.078685
4.19479 14.58145 0.60474 -0.093841 0.236089 -0.078685
6.10781 2.92783 0.82552 0.244964 0.052639 0.143572
6.10781 13.12777 0.82552 0.244964 -0.052639 0.143572
9.49646 5.39834 2.65532 -0.104916 0.060549 0.344304
9.49646 10.65726 2.65532 -0.104916 -0.060549 0.344304
4.52426 2.69963 2.69333 -0.146025 -0.028269 -0.205352
4.52426 13.35597 2.69333 -0.146025 0.028269 -0.205352
5.43487 8.02780 10.05356 -0.413104 0.000000 0.479113
6.47722 0.00000 8.36454 0.112913 0.000000 0.827476
0.70062 0.00000 9.87347 -0.520255 0.000000 1.127069
0.83407 2.71053 3.50446 -0.050563 -0.059966 -0.060856
0.83407 13.34507 3.50446 -0.050563 0.059966 -0.060856
5.29935 13.77461 9.89152 0.153069 -0.315219 0.336090
5.29935 2.28099 9.89152 0.153069 0.315219 0.336090
0.41905 10.30768 9.75103 0.121615 0.256388 0.281933
0.41905 5.74792 9.75103 0.121615 -0.256388 0.281933
7.54229 2.98683 3.14765 -0.058378 -0.072105 -0.324725
7.54229 13.06877 3.14765 -0.058378 0.072105 -0.324725
5.54108 0.00000 6.03832 -0.260405 0.000000 0.662732
1.64527 8.02780 7.17342 -0.184353 0.000000 -0.346361
0.83261 8.02780 8.55782 0.212697 0.000000 -0.173248
6.84844 10.48299 4.18790 -0.328094 -0.147041 -0.207453
6.84844 5.57261 4.18790 -0.328094 0.147041 -0.207453
7.70853 9.97845 5.41993 0.045075 0.035374 -0.060387
7.70853 6.07715 5.41993 0.045075 -0.035374 -0.060387
2.46591 13.85541 7.57156 0.262469 0.093590 -0.319832
2.46591 2.20019 7.57156 0.262469 -0.093590 -0.319832
1.12576 14.29126 8.17379 0.032585 0.005630 0.180254
1.12576 1.76434 8.17379 0.032585 -0.005630 0.180254
7.59520 10.20972 7.98040 -0.009480 -0.069876 0.123416
7.59520 5.84588 7.98040 -0.009480 0.069876 0.123416
6.13004 9.73872 8.12102 0.007884 -0.005101 0.179601
6.13004 6.31688 8.12102 0.007884 0.005101 0.179601
0.90976 10.04749 5.12183 -0.015572 0.135467 -0.006834
0.90976 6.00811 5.12183 -0.015572 -0.135467 -0.006834
1.20439 11.21991 6.10712 0.014682 0.007492 -0.078368
1.20439 4.83569 6.10712 0.014682 -0.007492 -0.078368
2.53862 8.02780 3.24127 0.047510 0.000000 -0.240078
3.84737 8.02780 2.39666 0.591536 0.000000 -0.147979
5.53435 8.02780 11.03061 -0.108800 0.000000 -0.367878
6.32855 8.02780 9.66234 0.156194 0.000000 -0.103914
6.17024 0.00000 7.39083 -0.496194 0.000000 -0.802437
0.96049 0.00000 10.82674 -0.288703 0.000000 -0.653767
5.67750 0.00000 8.92738 0.221414 0.000000 -0.274876
1.51551 0.00000 9.35202 0.560544 0.000000 -0.220969
1.55268 2.45562 4.12346 0.058073 -0.040389 0.043836
1.55268 13.59998 4.12346 0.058073 0.040389 0.043836
0.72709 1.93895 2.86445 0.059875 -0.006465 0.064614
0.72709 14.11665 2.86445 0.059875 0.006465 0.064614
4.70715 13.82878 10.67502 0.154856 -0.077026 -0.143800
4.70715 2.22682 10.67502 0.154856 0.077026 -0.143800
6.08098 14.36606 10.09177 -0.006658 0.130697 0.148762
6.08098 1.68954 10.09177 -0.006658 -0.130697 0.148762
9.19720 10.23298 10.28343 0.159481 0.075829 -0.052510
9.19720 5.82262 10.28343 0.159481 -0.075829 -0.052510
1.08123 9.67319 10.14605 0.009516 -0.120927 0.046485
1.08123 6.38241 10.14605 0.009516 0.120927 0.046485
7.49170 1.99834 3.18102 0.011683 0.056948 -0.059684
7.49170 14.05726 3.18102 0.011683 -0.056948 -0.059684
7.20744 3.20562 2.22395 -0.077796 -0.088044 0.050964
7.20744 12.84998 2.22395 -0.077796 0.088044 0.050964
5.96491 0.00000 5.11541 0.235959 0.000000 -0.302773
4.56241 0.00000 5.95985 0.050504 0.000000 -0.003554
-----------------------------------------------------------------------------------
total drift: -0.002775 -0.000000 0.019998
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.5880422252 eV
energy without entropy= -658.5131530511 energy(sigma->0) = -658.55059764
d Force = 0.9014101E-01[-0.252E-03, 0.181E+00] d Energy = 0.9006728E-01 0.737E-04
d Force =-0.1351667E+02[-0.132E+02,-0.138E+02] d Ewald =-0.1351667E+02 0.477E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1825133E+00 (-0.2637990E+01)
number of electron 559.9999970 magnetization
augmentation part 34.5924525 magnetization
free energy = -0.649150337033E+03 energy without entropy= -0.649077408852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6855767E+00 (-0.7696508E+00)
number of electron 559.9999965 magnetization
augmentation part 34.4264578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1579
0.1579
free energy = -0.649835913772E+03 energy without entropy= -0.649794652200E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5775015E+00 (-0.4050412E+00)
number of electron 559.9999966 magnetization
augmentation part 34.8661625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2397
0.3610 0.1184
free energy = -0.649258412248E+03 energy without entropy= -0.649186734961E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2251118E-01 (-0.2784762E+00)
number of electron 559.9999975 magnetization
augmentation part 34.4029817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3972
0.9632 0.1141 0.1141
free energy = -0.649280923431E+03 energy without entropy= -0.649225693668E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6187132E-01 (-0.8838278E-01)
number of electron 559.9999967 magnetization
augmentation part 34.5641799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
1.0352 0.7286 0.1076 0.1076
free energy = -0.649219052110E+03 energy without entropy= -0.649139485350E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4966405E-02 (-0.6092091E-01)
number of electron 559.9999972 magnetization
augmentation part 34.5864196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
1.5751 0.9058 0.3079 0.1059 0.1059
free energy = -0.649214085705E+03 energy without entropy= -0.649147741823E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8810531E-02 (-0.3315014E-02)
number of electron 559.9999971 magnetization
augmentation part 34.6008937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.1575 0.9804 0.4093 0.4093 0.1062 0.1062
free energy = -0.649205275174E+03 energy without entropy= -0.649133564800E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4373561E-02 (-0.1351724E-02)
number of electron 559.9999970 magnetization
augmentation part 34.5912864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
2.4142 0.8249 0.8249 0.5086 0.3879 0.1062 0.1062
free energy = -0.649200901613E+03 energy without entropy= -0.649127274127E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1334738E-02 (-0.8752334E-03)
number of electron 559.9999970 magnetization
augmentation part 34.5830055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
2.4652 0.8892 0.8892 0.1062 0.1062 0.5327 0.3572 0.3572
free energy = -0.649199566875E+03 energy without entropy= -0.649123278148E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1646044E-03 (-0.1149215E-03)
number of electron 559.9999970 magnetization
augmentation part 34.5829755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
2.4811 1.1042 1.1042 0.7042 0.1062 0.1062 0.4247 0.4247 0.2647
free energy = -0.649199731480E+03 energy without entropy= -0.649124018848E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1971180E-04 (-0.4545914E-04)
number of electron 559.9999970 magnetization
augmentation part 34.5829755 magnetization
free energy = -0.649199751191E+03 energy without entropy= -0.649123004107E+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 -37.6884 2 -38.9669 3 -38.7988 4 -38.7988 5 -39.2040
6 -37.5310 7 -37.5582 8 -37.5582 9 -42.1936 10 -42.1936
11 -45.4452 12 -45.4452 13 -45.1430 14 -45.1428 15 -45.5073
16 -45.5073 17-100.6084 18-100.6084 19-100.3802 20-100.3802
21 -96.4591 22 -96.4591 23 -96.4001 24 -96.4001 25 -97.6783
26 -97.6342 27 -97.4264 28 -97.4264 29 -96.7283 30 -95.4743
31 -95.7142 32 -95.7142 33 -80.1496 34 -80.1496 35 -80.3869
36 -80.3869 37 -80.3457 38 -80.3457 39 -80.4500 40 -80.4500
41 -80.2704 42 -80.2704 43 -80.2147 44 -80.2147 45 -79.7051
46 -79.7051 47 -79.4535 48 -79.4535 49 -80.3848 50 -78.3412
51 -78.3412 52 -80.4621 53 -80.4621 54 -81.3900 55 -81.3900
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61 -76.4510 62 -76.4510 63 -76.4345 64 -76.4345 65 -76.4079
66 -76.4079 67 -76.4607 68 -76.4607 69 -76.5228 70 -76.5228
71 -76.4439 72 -76.4439 73 -76.1690 74 -76.1690 75 -81.6619
76 -80.2754 77 -81.6885 78 -78.2473 79 -78.2473 80 -81.8091
81 -81.8091 82 -81.7621 83 -81.7621 84 -77.9165 85 -77.9165
86 -78.9809 87 -42.9116 88 -44.3113 89 -40.8801 90 -40.8801
91 -42.2701 92 -42.2701 93 -42.8899 94 -42.8899 95 -44.0375
96 -44.0375 97 -44.6740 98 -44.6740 99 -44.5078 100 -44.5078
101 -42.4032 102 -42.4032 103 -43.0325 104 -43.0325 105 -41.2505
106 -40.9958 107 -45.3411 108 -45.2834 109 -42.5777 110 -45.3644
111 -44.3904 112 -45.3640 113 -41.9944 114 -41.9944 115 -41.0907
116 -41.0907 117 -45.3669 118 -45.3669 119 -44.7693 120 -44.7693
121 -45.3350 122 -45.3350 123 -44.7031 124 -44.7031 125 -41.4257
126 -41.4257 127 -40.6437 128 -40.6437 129 -41.7102 130 -42.7071
E-fermi : -2.4364 XC(G=0): -4.1948 alpha+bet : -3.1975
Fermi energy: -2.4363621518
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -31.5327 2.00000
4 -31.5326 2.00000
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272 -2.6550 2.00000
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274 -2.6134 2.00000
275 -2.5725 1.99988
276 -2.5541 1.99914
277 -2.5453 1.99793
278 -2.5267 1.98935
279 -2.4761 1.73949
280 -2.4214 0.67113
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283 -2.0477 0.00000
284 -1.1585 0.00000
285 -1.0107 0.00000
286 -0.8943 0.00000
287 -0.7959 0.00000
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290 -0.2824 0.00000
291 -0.2821 0.00000
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293 0.1676 0.00000
294 0.6781 0.00000
295 0.6870 0.00000
296 0.7699 0.00000
297 0.8264 0.00000
298 1.1614 0.00000
299 1.2114 0.00000
300 1.3832 0.00000
301 1.5979 0.00000
302 1.6551 0.00000
303 1.7483 0.00000
304 1.8572 0.00000
305 1.8580 0.00000
306 1.9104 0.00000
307 1.9254 0.00000
308 1.9966 0.00000
309 2.1827 0.00000
310 2.2717 0.00000
311 2.3061 0.00000
312 2.3489 0.00000
313 2.4955 0.00000
314 2.5194 0.00000
315 2.5709 0.00000
316 2.5838 0.00000
317 2.6447 0.00000
318 2.6646 0.00000
319 2.6753 0.00000
320 2.8138 0.00000
321 2.8359 0.00000
322 2.8749 0.00000
323 2.8893 0.00000
324 2.8918 0.00000
325 2.9952 0.00000
326 3.0069 0.00000
327 3.0252 0.00000
328 3.1050 0.00000
329 3.1398 0.00000
330 3.1973 0.00000
331 3.2167 0.00000
332 3.2643 0.00000
333 3.2734 0.00000
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335 3.3497 0.00000
336 3.4277 0.00000
337 3.4351 0.00000
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339 3.5288 0.00000
340 3.5339 0.00000
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344 3.7015 0.00000
345 3.7430 0.00000
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347 3.8112 0.00000
348 3.8457 0.00000
349 3.8926 0.00000
350 3.9004 0.00000
351 3.9317 0.00000
352 3.9553 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.9311 2.00000
2 -31.7068 2.00000
3 -31.5327 2.00000
4 -31.5326 2.00000
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6 -30.2926 2.00000
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Number of pair interactions contributing to vdW energy: 1193041
Edisp (eV): -9.60256
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 468.64792 468.64792 468.64792
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Total 19.15576 10.47774 7.54269 0.00000 0.00000 1.17240
in kB 8.32974 4.55617 3.27989 0.00000 0.00000 0.50981
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 700.00
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-----------------------------------------------------------------------------------------------
-.432E+02 0.403E-10 -.312E+03 -.142E-12 -.946E-13 -.387E-11 0.434E+02 0.000E+00 0.319E+03 -.212E+00 -.241E-12 -.656E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35527 8.02780 2.87906 -0.041880 0.000000 -0.392471
4.72610 8.02780 5.15250 0.035904 0.000000 -0.146409
5.59130 12.97294 5.05579 -0.065128 -0.004490 -0.341975
5.59130 3.08266 5.05579 -0.065128 0.004490 -0.341975
0.04873 0.00000 5.08526 0.047569 0.000000 -0.154514
3.69991 0.00000 2.83298 0.021627 0.000000 -0.237822
2.80418 4.96186 2.91358 0.001593 0.090022 -0.291094
2.80418 11.09374 2.91358 0.001593 -0.090022 -0.291094
8.99354 11.98662 3.97280 0.038756 -0.188130 0.009197
8.99354 4.06898 3.97280 0.038756 0.188130 0.009197
1.25013 11.96248 8.80350 -0.008164 0.003710 0.090328
1.25013 4.09312 8.80350 -0.008164 -0.003710 0.090328
8.36691 0.00000 8.97672 -0.213870 0.000000 0.238813
3.55810 8.02780 8.96282 -0.073537 0.000000 0.188408
6.02402 12.12627 8.87358 -0.116067 -0.020630 0.124433
6.02402 3.92933 8.87358 -0.116067 0.020630 0.124433
8.46887 13.32447 7.23647 -0.142105 0.175980 -0.810913
8.46887 2.73113 7.23647 -0.142105 -0.175980 -0.810913
3.73116 10.76112 7.20936 -0.189321 0.116261 -0.003168
3.73116 5.29448 7.20936 -0.189321 -0.116261 -0.003168
9.51946 5.30926 1.11232 0.169923 -0.030875 0.464036
9.51946 10.74634 1.11232 0.169923 0.030875 0.464036
4.68181 2.74141 1.18278 -0.007472 0.218448 0.570832
4.68181 13.31419 1.18278 -0.007472 -0.218448 0.570832
1.47573 8.02780 5.21562 0.094750 0.000000 0.140120
7.66747 8.02780 6.50636 -0.080798 0.000000 0.390654
2.78167 14.25257 5.73619 -0.010259 -0.038936 0.161464
2.78167 1.80303 5.73619 -0.010259 0.038936 0.161464
6.89155 0.00000 3.55355 0.099073 0.000000 0.037371
0.71734 0.00000 2.20683 -0.013568 0.000000 0.051387
5.69257 6.20173 2.98061 -0.127968 -0.020919 -0.075816
5.69257 9.85387 2.98061 -0.127968 0.020919 -0.075816
4.48722 11.89546 7.80523 -0.016582 0.185830 0.066382
4.48722 4.16014 7.80523 -0.016582 -0.185830 0.066382
9.25115 12.20092 7.79601 0.044406 -0.461021 0.121947
9.25115 3.85468 7.79601 0.044406 0.461021 0.121947
7.08664 13.15355 7.72006 -0.301958 0.419617 -0.107617
7.08664 2.90205 7.72006 -0.301958 -0.419617 -0.107617
9.01653 14.59960 7.81423 0.291500 0.180259 0.099556
9.01653 1.45600 7.81423 0.291500 -0.180259 0.099556
4.25477 9.49672 7.83958 0.355411 -0.142148 0.053791
4.25477 6.55888 7.83958 0.355411 0.142148 0.053791
2.32142 10.93474 7.65195 -0.186939 -0.387311 -0.040208
2.32142 5.12086 7.65195 -0.186939 0.387311 -0.040208
8.51100 13.39251 5.79107 0.145772 0.041945 0.079981
8.51100 2.66309 5.79107 0.145772 -0.041945 0.079981
3.83554 10.72546 5.78349 0.186436 -0.098967 -0.483807
3.83554 5.33014 5.78349 0.186436 0.098967 -0.483807
1.73331 8.02780 8.18005 -0.262183 0.000000 0.000814
7.47460 10.80655 4.94064 0.578241 0.353386 0.509210
7.47460 5.24905 4.94064 0.578241 -0.353386 0.509210
1.96559 13.83954 8.46786 -0.288946 -0.141799 0.278831
1.96559 2.21606 8.46786 -0.288946 0.141799 0.278831
6.83254 10.25755 8.60651 0.022664 0.108506 -0.226483
6.83254 5.79805 8.60651 0.022664 -0.108506 -0.226483
0.79509 11.02822 5.24202 -0.113850 -0.022561 -0.124023
0.79509 5.02738 5.24202 -0.113850 0.022561 -0.124023
2.88192 8.02780 2.32498 -0.549504 0.000000 0.253706
3.88495 3.86156 0.63739 0.041056 0.101613 -0.031990
3.88495 12.19404 0.63739 0.041056 -0.101613 -0.031990
8.70099 4.16642 0.68342 0.033920 -0.004666 -0.014463
8.70099 11.88918 0.68342 0.033920 0.004666 -0.014463
1.33077 5.12536 0.73366 -0.065578 0.019077 -0.379246
1.33077 10.93024 0.73366 -0.065578 -0.019077 -0.379246
8.99164 6.58884 0.64086 -0.211406 0.277434 -0.567944
8.99164 9.46676 0.64086 -0.211406 -0.277434 -0.567944
4.19484 1.47506 0.60717 -0.091027 -0.277554 -0.136295
4.19484 14.58054 0.60717 -0.091027 0.277554 -0.136295
6.11070 2.92809 0.83274 0.239423 0.045752 0.113916
6.11070 13.12751 0.83274 0.239423 -0.045752 0.113916
9.49557 5.40873 2.64949 -0.083283 -0.041871 0.503800
9.49557 10.64687 2.64949 -0.083283 0.041871 0.503800
4.51960 2.69985 2.69420 -0.125257 -0.041277 -0.208239
4.51960 13.35575 2.69420 -0.125257 0.041277 -0.208239
5.42899 8.02780 10.05482 -0.312024 0.000000 0.364793
6.47489 0.00000 8.36116 0.161786 0.000000 0.696822
0.69541 0.00000 9.87776 -0.372189 0.000000 0.843752
0.83179 2.70801 3.50590 0.001820 -0.088548 -0.025965
0.83179 13.34759 3.50590 0.001820 0.088548 -0.025965
5.30869 13.76320 9.89740 0.097626 -0.253636 0.427627
5.30869 2.29240 9.89740 0.097626 0.253636 0.427627
0.42575 10.31640 9.75790 0.119064 0.174302 0.359997
0.42575 5.73920 9.75790 0.119064 -0.174302 0.359997
7.54051 2.98667 3.14445 -0.027044 -0.135301 -0.279691
7.54051 13.06893 3.14445 -0.027044 0.135301 -0.279691
5.54239 0.00000 6.04219 -0.227066 0.000000 0.621765
1.64065 8.02780 7.16334 -0.152628 0.000000 -0.152001
0.83167 8.02780 8.55638 0.211926 0.000000 -0.174179
6.84847 10.48363 4.19169 -0.330488 -0.121788 -0.218864
6.84847 5.57197 4.19169 -0.330488 0.121788 -0.218864
7.71056 9.98062 5.41710 0.064360 0.028776 -0.023078
7.71056 6.07498 5.41710 0.064360 -0.028776 -0.023078
2.46886 13.85861 7.56904 0.160602 0.076263 -0.166039
2.46886 2.19699 7.56904 0.160602 -0.076263 -0.166039
1.12434 14.29175 8.17763 0.107315 -0.055667 0.213083
1.12434 1.76385 8.17763 0.107315 0.055667 0.213083
7.59727 10.20819 7.98127 -0.069453 -0.059099 0.165362
7.59727 5.84741 7.98127 -0.069453 0.059099 0.165362
6.12879 9.73738 8.12390 0.071342 0.057598 0.222307
6.12879 6.31822 8.12390 0.071342 -0.057598 0.222307
0.90968 10.05043 5.12193 -0.021799 0.067186 -0.041642
0.90968 6.00517 5.12193 -0.021799 -0.067186 -0.041642
1.20395 11.21860 6.10403 0.011209 0.029782 -0.079618
1.20395 4.83700 6.10403 0.011209 -0.029782 -0.079618
2.53660 8.02780 3.24208 0.068874 0.000000 -0.141346
3.84990 8.02780 2.38985 0.465968 0.000000 -0.101376
5.53331 8.02780 11.02867 -0.121726 0.000000 -0.237431
6.32460 8.02780 9.66407 0.086136 0.000000 -0.107298
6.16061 0.00000 7.38353 -0.435849 0.000000 -0.699143
0.95835 0.00000 10.82478 -0.264416 0.000000 -0.409640
5.67853 0.00000 8.92517 0.150839 0.000000 -0.209794
1.51571 0.00000 9.35850 0.401685 0.000000 -0.174737
1.55438 2.45481 4.12365 -0.001624 -0.013945 -0.007694
1.55438 13.60079 4.12365 -0.001624 0.013945 -0.007694
0.72847 1.93719 2.86242 0.058966 0.027593 0.100033
0.72847 14.11841 2.86242 0.058966 -0.027593 0.100033
4.70890 13.82792 10.67552 0.162963 -0.104187 -0.188027
4.70890 2.22768 10.67552 0.162963 0.104187 -0.188027
6.07850 14.37003 10.09656 0.028978 0.131007 0.121446
6.07850 1.68557 10.09656 0.028978 -0.131007 0.121446
9.19986 10.23468 10.28407 0.174848 0.092205 -0.079657
9.19986 5.82092 10.28407 0.174848 -0.092205 -0.079657
1.08054 9.66863 10.14830 -0.010197 -0.071407 0.005633
1.08054 6.38697 10.14830 -0.010197 0.071407 0.005633
7.49197 1.99671 3.17834 0.014575 0.127440 -0.066069
7.49197 14.05889 3.17834 0.014575 -0.127440 -0.066069
7.20477 3.20476 2.22056 -0.083765 -0.086843 0.040257
7.20477 12.85084 2.22056 -0.083765 0.086843 0.040257
5.96972 0.00000 5.11847 0.214934 0.000000 -0.255044
4.56486 0.00000 5.96220 0.005992 0.000000 -0.002847
-----------------------------------------------------------------------------------
total drift: 0.000506 0.000000 0.029565
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.8023067580 eV
energy without entropy= -658.7255596738 energy(sigma->0) = -658.76393322
d Force = 0.2140502E+00[ 0.177E+00, 0.251E+00] d Energy = 0.2142645E+00-0.214E-03
d Force = 0.5150057E+02[ 0.517E+02, 0.513E+02] d Ewald = 0.5150177E+02-0.120E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.214265 1 .order -0.214050 -0.251432 -0.176668
(g-gl).g = 0.146E+01 g.g = 0.142E+01 gl.gl = 0.118E+01
g(Force) = 0.142E+01 g(Stress)= 0.000E+00 ortho =-0.825E-03
gamma = 1.23793
trial = 0.17714
opt step = 0.59574 (harmonic = 0.59574) maximal distance =0.05193162
next E = -659.010829 (d E = -0.42279)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3250242E-01 (-0.1471796E+02)
number of electron 559.9999945 magnetization
augmentation part 34.5501507 magnetization
free energy = -0.649167229060E+03 energy without entropy= -0.649099401561E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2313995E+01 (-0.2945258E+01)
number of electron 559.9999944 magnetization
augmentation part 34.3474974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2848
0.2848
free energy = -0.651481224435E+03 energy without entropy= -0.651457715468E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1684586E+01 (-0.1012149E+01)
number of electron 559.9999937 magnetization
augmentation part 35.0041658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3029
0.3808 0.2249
free energy = -0.649796638329E+03 energy without entropy= -0.649751082910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1348906E+00 (-0.8317733E+00)
number of electron 559.9999949 magnetization
augmentation part 34.3131005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4569
0.9928 0.1890 0.1890
free energy = -0.649661747685E+03 energy without entropy= -0.649611514551E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1075282E+00 (-0.2315502E+00)
number of electron 559.9999941 magnetization
augmentation part 34.4068938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5285
0.9933 0.7883 0.1661 0.1661
free energy = -0.649554219472E+03 energy without entropy= -0.649477150685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1012856E+00 (-0.5569059E+00)
number of electron 559.9999947 magnetization
augmentation part 34.5189216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
1.3799 0.8107 0.3124 0.1499 0.1499
free energy = -0.649655505027E+03 energy without entropy= -0.649603522516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1113972E+00 (-0.5038619E-01)
number of electron 559.9999944 magnetization
augmentation part 34.6799322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
2.0873 0.9698 0.3534 0.3534 0.1564 0.1564
free energy = -0.649544107812E+03 energy without entropy= -0.649483528815E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1819047E-01 (-0.1596047E-01)
number of electron 559.9999946 magnetization
augmentation part 34.5444082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
2.2648 0.9650 0.4690 0.4690 0.3128 0.1558 0.1558
free energy = -0.649525917345E+03 energy without entropy= -0.649468859269E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.6100731E-01 (-0.1637176E-01)
number of electron 559.9999945 magnetization
augmentation part 34.5315643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.3279 0.9078 0.6538 0.6538 0.1558 0.1558 0.3277 0.3277
free energy = -0.649464910034E+03 energy without entropy= -0.649395638175E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3755481E-02 (-0.1693460E-02)
number of electron 559.9999946 magnetization
augmentation part 34.4757149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
2.3780 0.8974 0.7819 0.7819 0.3648 0.3648 0.1559 0.1559 0.2967
free energy = -0.649461154553E+03 energy without entropy= -0.649390504944E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2968579E-02 (-0.6030472E-03)
number of electron 559.9999945 magnetization
augmentation part 34.5050292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.3911 1.0457 1.0457 0.8661 0.4231 0.4231 0.1558 0.1558 0.3255 0.3255
free energy = -0.649458185974E+03 energy without entropy= -0.649386409685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9468490E-02 (-0.2874228E-02)
number of electron 559.9999944 magnetization
augmentation part 34.5171489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7808
2.4952 1.4203 1.4203 0.7491 0.7491 0.1558 0.1558 0.3910 0.3910 0.3306
0.3306
free energy = -0.649448717484E+03 energy without entropy= -0.649369268584E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6319489E-03 (-0.3036051E-02)
number of electron 559.9999944 magnetization
augmentation part 34.5100082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
2.5703 1.3954 1.3954 0.8586 0.8586 0.1558 0.1558 0.4162 0.4162 0.3339
0.3339 0.3337
free energy = -0.649449349433E+03 energy without entropy= -0.649365157473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3371510E-03 (-0.2784128E-03)
number of electron 559.9999944 magnetization
augmentation part 34.5115082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
2.4723 1.5177 1.5177 0.8480 0.8480 0.5956 0.1558 0.1558 0.3992 0.3992
0.3256 0.3256 0.3333
free energy = -0.649449012282E+03 energy without entropy= -0.649366763007E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.4064823E-04 (-0.6774848E-03)
number of electron 559.9999944 magnetization
augmentation part 34.5184799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
2.4297 1.5697 1.5697 0.8219 0.8219 0.6675 0.6675 0.1558 0.1558 0.4051
0.4051 0.3432 0.3432 0.3422
free energy = -0.649448971634E+03 energy without entropy= -0.649368375165E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1420778E-03 (-0.1325950E-03)
number of electron 559.9999944 magnetization
augmentation part 34.5138902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
2.4087 1.8022 1.8022 0.9437 0.9437 0.7328 0.7328 0.1558 0.1558 0.4516
0.4516 0.3552 0.3552 0.3462 0.3462
free energy = -0.649448829556E+03 energy without entropy= -0.649366988516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.5210447E-04 (-0.3596027E-04)
number of electron 559.9999944 magnetization
augmentation part 34.5138902 magnetization
free energy = -0.649448881660E+03 energy without entropy= -0.649366753086E+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 -37.5997 2 -38.8910 3 -38.7547 4 -38.7547 5 -39.2054
6 -37.5218 7 -37.5070 8 -37.5070 9 -42.2684 10 -42.2684
11 -45.3462 12 -45.3462 13 -45.0965 14 -45.1061 15 -45.4368
16 -45.4368 17-100.6092 18-100.6092 19-100.3532 20-100.3532
21 -96.4472 22 -96.4472 23 -96.3877 24 -96.3877 25 -97.6807
26 -97.6009 27 -97.4690 28 -97.4690 29 -96.8267 30 -95.5658
31 -95.7376 32 -95.7376 33 -80.1568 34 -80.1568 35 -80.2723
36 -80.2723 37 -80.2220 38 -80.2220 39 -80.3854 40 -80.3854
41 -80.2203 42 -80.2203 43 -80.1502 44 -80.1502 45 -79.9543
46 -79.9543 47 -79.3698 48 -79.3698 49 -80.2185 50 -78.3798
51 -78.3798 52 -80.3221 53 -80.3221 54 -81.2980 55 -81.2980
56 -79.0415 57 -79.0415 58 -77.1142 59 -76.4521 60 -76.4521
61 -76.4357 62 -76.4357 63 -76.4154 64 -76.4154 65 -76.3601
66 -76.3601 67 -76.4387 68 -76.4387 69 -76.5037 70 -76.5037
71 -76.3923 72 -76.3923 73 -76.1344 74 -76.1344 75 -81.6689
76 -80.1253 77 -81.6804 78 -78.2793 79 -78.2793 80 -81.8114
81 -81.8114 82 -81.7334 83 -81.7334 84 -77.9186 85 -77.9186
86 -79.0167 87 -42.5718 88 -44.1934 89 -40.8984 90 -40.8984
91 -42.3125 92 -42.3125 93 -42.6002 94 -42.6002 95 -43.8492
96 -43.8492 97 -44.5377 98 -44.5377 99 -44.3366 100 -44.3366
101 -42.4560 102 -42.4560 103 -43.0111 104 -43.0111 105 -41.3616
106 -40.9797 107 -45.4228 108 -45.2325 109 -42.3270 110 -45.5012
111 -44.3445 112 -45.2489 113 -41.9902 114 -41.9902 115 -41.1011
116 -41.1011 117 -45.3354 118 -45.3354 119 -44.7398 120 -44.7398
121 -45.2922 122 -45.2922 123 -44.6145 124 -44.6145 125 -41.4233
126 -41.4233 127 -40.6124 128 -40.6124 129 -41.6941 130 -42.7666
E-fermi : -2.4282 XC(G=0): -4.1928 alpha+bet : -3.1975
Fermi energy: -2.4282137209
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.9359 2.00000
2 -31.6326 2.00000
3 -31.4912 2.00000
4 -31.4911 2.00000
5 -30.3274 2.00000
6 -30.2633 2.00000
7 -30.2444 2.00000
8 -30.2443 2.00000
9 -29.1350 2.00000
10 -29.1292 2.00000
11 -28.7824 2.00000
12 -28.7766 2.00000
13 -26.3422 2.00000
14 -26.2852 2.00000
15 -26.2766 2.00000
16 -26.2663 2.00000
17 -26.1588 2.00000
18 -26.1517 2.00000
19 -25.8102 2.00000
20 -25.7976 2.00000
21 -25.1247 2.00000
22 -25.1194 2.00000
23 -25.0040 2.00000
24 -25.0026 2.00000
25 -24.9861 2.00000
26 -24.9843 2.00000
27 -24.9816 2.00000
28 -24.9737 2.00000
29 -24.8393 2.00000
30 -24.7833 2.00000
31 -24.7480 2.00000
32 -24.7168 2.00000
33 -24.6822 2.00000
34 -24.6742 2.00000
35 -24.6627 2.00000
36 -24.6434 2.00000
37 -24.6091 2.00000
38 -24.5902 2.00000
39 -24.4755 2.00000
40 -24.4735 2.00000
41 -23.7607 2.00000
42 -23.7572 2.00000
43 -23.4862 2.00000
44 -23.0082 2.00000
45 -23.0054 2.00000
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48 -22.4849 2.00000
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50 -21.8598 2.00000
51 -20.9128 2.00000
52 -20.8950 2.00000
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55 -20.8739 2.00000
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60 -20.5933 2.00000
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62 -20.5077 2.00000
63 -17.3509 2.00000
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66 -17.0660 2.00000
67 -16.5814 2.00000
68 -15.7032 2.00000
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71 -15.4991 2.00000
72 -15.3928 2.00000
73 -15.1930 2.00000
74 -15.1830 2.00000
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78 -15.0247 2.00000
79 -14.9988 2.00000
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82 -14.9600 2.00000
83 -14.9172 2.00000
84 -14.8736 2.00000
85 -14.7760 2.00000
86 -14.6031 2.00000
87 -14.1729 2.00000
88 -14.1388 2.00000
89 -14.0472 2.00000
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93 -13.8653 2.00000
94 -13.8360 2.00000
95 -13.8199 2.00000
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99 -13.7781 2.00000
100 -13.7707 2.00000
101 -13.7625 2.00000
102 -13.7464 2.00000
103 -13.7313 2.00000
104 -13.7302 2.00000
105 -13.3922 2.00000
106 -13.3312 2.00000
107 -12.9587 2.00000
108 -12.9290 2.00000
109 -12.8969 2.00000
110 -12.8255 2.00000
111 -12.6603 2.00000
112 -12.6301 2.00000
113 -12.5863 2.00000
114 -12.3656 2.00000
115 -12.3409 2.00000
116 -12.2488 2.00000
117 -12.0971 2.00000
118 -12.0902 2.00000
119 -11.7754 2.00000
120 -11.7510 2.00000
121 -11.6309 2.00000
122 -11.5987 2.00000
123 -11.5789 2.00000
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125 -11.2716 2.00000
126 -11.2276 2.00000
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128 -11.1682 2.00000
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130 -11.1069 2.00000
131 -11.1006 2.00000
132 -10.9160 2.00000
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171 -8.4673 2.00000
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174 -8.3428 2.00000
175 -8.3109 2.00000
176 -8.2435 2.00000
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180 -8.0993 2.00000
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202 -6.9862 2.00000
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208 -6.6165 2.00000
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211 -6.3387 2.00000
212 -6.3300 2.00000
213 -6.2228 2.00000
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215 -6.1233 2.00000
216 -6.0766 2.00000
217 -5.9706 2.00000
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219 -5.6335 2.00000
220 -5.6216 2.00000
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224 -5.4648 2.00000
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234 -4.9837 2.00000
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242 -4.6846 2.00000
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244 -4.6309 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193103
Edisp (eV): -9.56022
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 468.64792 468.64792 468.64792
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Hartree121981.44614121657.02340************ -0.00000 -0.00000 200.01705
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n-local -659.91173 -664.18973 -676.04147 -0.00000 0.00000 -1.97031
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.50970 -11.67066 -8.33913 0.00000 -0.00000 0.21152
-------------------------------------------------------------------------------------
Total 11.49651 4.19823 10.06273 0.00000 0.00000 1.11465
in kB 4.99917 1.82557 4.37570 0.00000 0.00000 0.48470
external pressure = 3.73 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
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length of vectors
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-----------------------------------------------------------------------------------------------
-.501E+02 -.829E-12 -.322E+03 -.185E-12 0.538E-14 -.391E-13 0.501E+02 0.000E+00 0.321E+03 0.455E-01 0.194E-11 0.985E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35397 8.02780 2.84020 -0.065344 0.000000 -0.329959
4.73100 8.02780 5.12653 0.009721 0.000000 -0.044955
5.58977 12.97351 5.01894 -0.106020 -0.026736 -0.254819
5.58977 3.08209 5.01894 -0.106020 0.026736 -0.254819
0.05205 0.00000 5.05661 0.063627 0.000000 -0.023881
3.70066 0.00000 2.80239 0.024288 0.000000 -0.177595
2.80336 4.96754 2.87914 0.004820 0.103280 -0.197787
2.80336 11.08806 2.87914 0.004820 -0.103280 -0.197787
8.98682 11.98428 3.97822 0.120822 -0.308211 -0.263885
8.98682 4.07132 3.97822 0.120822 0.308211 -0.263885
1.24762 11.95852 8.79498 0.019642 0.010375 0.017548
1.24762 4.09708 8.79498 0.019642 -0.010375 0.017548
8.36290 0.00000 8.98457 -0.293247 0.000000 0.142042
3.55387 8.02780 8.97004 -0.137732 0.000000 0.059751
6.03136 12.14028 8.86636 -0.111728 -0.171906 0.051143
6.03136 3.91532 8.86636 -0.111728 0.171906 0.051143
8.47193 13.33128 7.21946 -0.355807 -0.173102 1.427073
8.47193 2.72432 7.21946 -0.355807 0.173102 1.427073
3.73611 10.76135 7.21336 -0.368996 -0.063970 -0.406092
3.73611 5.29425 7.21336 -0.368996 0.063970 -0.406092
9.52420 5.31270 1.10299 -0.001736 0.266331 0.400466
9.52420 10.74290 1.10299 -0.001736 -0.266331 0.400466
4.68599 2.74079 1.18326 -0.064033 0.263787 0.799097
4.68599 13.31481 1.18326 -0.064033 -0.263787 0.799097
1.48153 8.02780 5.24353 0.073541 0.000000 0.057307
7.66111 8.02780 6.54285 -0.067850 0.000000 0.329594
2.78189 14.24810 5.76725 -0.004390 -0.020004 0.088933
2.78189 1.80750 5.76725 -0.004390 0.020004 0.088933
6.89004 0.00000 3.58042 0.119153 0.000000 -0.052312
0.71665 0.00000 2.22921 -0.010109 0.000000 -0.080927
5.69477 6.19563 2.99328 -0.121545 -0.026612 -0.122438
5.69477 9.85997 2.99328 -0.121545 0.026612 -0.122438
4.48201 11.91632 7.80333 -0.299245 -0.238383 0.010511
4.48201 4.13928 7.80333 -0.299245 0.238383 0.010511
9.24048 12.18158 7.79674 -0.371793 0.187204 -0.221525
9.24048 3.87402 7.79674 -0.371793 -0.187204 -0.221525
7.07429 13.17669 7.71358 0.405585 0.514656 -0.435314
7.07429 2.87891 7.71358 0.405585 -0.514656 -0.435314
9.03097 14.60652 7.82049 0.136282 -0.286045 -0.201171
9.03097 1.44908 7.82049 0.136282 0.286045 -0.201171
4.27422 9.48627 7.84040 0.198953 0.384492 -0.044275
4.27422 6.56933 7.84040 0.198953 -0.384492 -0.044275
2.30607 10.90669 7.64320 0.398097 -0.322067 -0.033656
2.30607 5.14891 7.64320 0.398097 0.322067 -0.033656
8.51479 13.39447 5.79848 0.230230 0.125622 -1.215484
8.51479 2.66113 5.79848 0.230230 -0.125622 -1.215484
3.83766 10.72143 5.77670 0.206185 -0.039594 0.115857
3.83766 5.33417 5.77670 0.206185 0.039594 0.115857
1.72978 8.02780 8.17411 -0.250322 0.000000 -0.259428
7.47773 10.81618 4.94508 0.540728 0.290916 0.474047
7.47773 5.23942 4.94508 0.540728 -0.290916 0.474047
1.96148 13.82444 8.47713 -0.251345 0.060510 -0.068700
1.96148 2.23116 8.47713 -0.251345 -0.060510 -0.068700
6.83252 10.26846 8.60782 -0.004672 -0.021308 -0.391165
6.83252 5.78714 8.60782 -0.004672 0.021308 -0.391165
0.78663 11.03083 5.23609 -0.058705 0.077415 -0.032080
0.78663 5.02477 5.23609 -0.058705 -0.077415 -0.032080
2.88132 8.02780 2.33424 -0.284882 0.000000 -0.081653
3.88839 3.86254 0.64658 0.048719 0.165461 -0.173308
3.88839 12.19306 0.64658 0.048719 -0.165461 -0.173308
8.69518 4.16159 0.70162 0.257443 0.247828 -0.104379
8.69518 11.89401 0.70162 0.257443 -0.247828 -0.104379
1.34389 5.12653 0.73194 -0.539286 0.099039 -0.414306
1.34389 10.92907 0.73194 -0.539286 -0.099039 -0.414306
8.97698 6.60279 0.63906 0.091754 -0.336561 -0.620539
8.97698 9.45281 0.63906 0.091754 0.336561 -0.620539
4.19496 1.47723 0.61292 -0.076952 -0.354421 -0.257978
4.19496 14.57837 0.61292 -0.076952 0.354421 -0.257978
6.11751 2.92870 0.84980 0.225316 0.035340 0.044413
6.11751 13.12690 0.84980 0.225316 -0.035340 0.044413
9.49345 5.43327 2.63570 -0.026571 -0.268388 0.858637
9.49345 10.62233 2.63570 -0.026571 0.268388 0.858637
4.50860 2.70037 2.69624 -0.076632 -0.072416 -0.210638
4.50860 13.35523 2.69624 -0.076632 0.072416 -0.210638
5.41512 8.02780 10.05781 -0.092437 0.000000 0.094400
6.46940 0.00000 8.35317 0.297717 0.000000 0.442663
0.68311 0.00000 9.88790 -0.059828 0.000000 0.161703
0.82640 2.70203 3.50930 0.127463 -0.160746 0.053463
0.82640 13.35357 3.50930 0.127463 0.160746 0.053463
5.33074 13.73622 9.91128 -0.009723 -0.041317 0.690130
5.33074 2.31938 9.91128 -0.009723 0.041317 0.690130
0.44156 10.33701 9.77412 0.116039 -0.062540 0.562701
0.44156 5.71859 9.77412 0.116039 0.062540 0.562701
7.53630 2.98631 3.13688 0.051766 -0.288615 -0.168692
7.53630 13.06929 3.13688 0.051766 0.288615 -0.168692
5.54548 0.00000 6.05134 -0.158859 0.000000 0.525148
1.62975 8.02780 7.13952 -0.078713 0.000000 0.240702
0.82946 8.02780 8.55297 0.207333 0.000000 -0.180032
6.84854 10.48513 4.20064 -0.338284 -0.062276 -0.246008
6.84854 5.57047 4.20064 -0.338284 0.062276 -0.246008
7.71536 9.98575 5.41043 0.109531 0.015229 0.063638
7.71536 6.06985 5.41043 0.109531 -0.015229 0.063638
2.47581 13.86617 7.56307 -0.054427 0.023389 0.153799
2.47581 2.18943 7.56307 -0.054427 -0.023389 0.153799
1.12099 14.29290 8.18672 0.280104 -0.203524 0.291109
1.12099 1.76270 8.18672 0.280104 0.203524 0.291109
7.60217 10.20460 7.98331 -0.213063 -0.030418 0.266834
7.60217 5.85100 7.98331 -0.213063 0.030418 0.266834
6.12582 9.73421 8.13071 0.215589 0.206090 0.318922
6.12582 6.32139 8.13071 0.215589 -0.206090 0.318922
0.90948 10.05740 5.12214 -0.035476 -0.096440 -0.123306
0.90948 5.99820 5.12214 -0.035476 0.096440 -0.123306
1.20291 11.21551 6.09672 0.002377 0.082895 -0.080499
1.20291 4.84009 6.09672 0.002377 -0.082895 -0.080499
2.53183 8.02780 3.24397 0.113143 0.000000 0.097457
3.85587 8.02780 2.37378 0.157877 0.000000 0.014355
5.53085 8.02780 11.02411 -0.144252 0.000000 0.073712
6.31525 8.02780 9.66813 -0.079486 0.000000 -0.119334
6.13786 0.00000 7.36628 -0.295622 0.000000 -0.485197
0.95329 0.00000 10.82015 -0.189240 0.000000 0.194220
5.68097 0.00000 8.91996 -0.024564 0.000000 -0.057501
1.51619 0.00000 9.37383 0.033213 0.000000 -0.078264
1.55840 2.45292 4.12411 -0.142752 0.047967 -0.128223
1.55840 13.60268 4.12411 -0.142752 -0.047967 -0.128223
0.73173 1.93303 2.85763 0.056623 0.110748 0.185064
0.73173 14.12257 2.85763 0.056623 -0.110748 0.185064
4.71304 13.82588 10.67670 0.200621 -0.182488 -0.316500
4.71304 2.22972 10.67670 0.200621 0.182488 -0.316500
6.07264 14.37941 10.10790 0.059760 0.081028 0.034275
6.07264 1.67619 10.10790 0.059760 -0.081028 0.034275
9.20613 10.23869 10.28558 0.225878 0.138378 -0.152647
9.20613 5.81691 10.28558 0.225878 -0.138378 -0.152647
1.07892 9.65786 10.15359 -0.082712 0.086699 -0.107295
1.07892 6.39774 10.15359 -0.082712 -0.086699 -0.107295
7.49261 1.99284 3.17203 0.020184 0.295347 -0.082135
7.49261 14.06276 3.17203 0.020184 -0.295347 -0.082135
7.19847 3.20271 2.21255 -0.101568 -0.082914 0.010163
7.19847 12.85289 2.21255 -0.101568 0.082914 0.010163
5.98109 0.00000 5.12572 0.167680 0.000000 -0.146439
4.57064 0.00000 5.96775 -0.100897 0.000000 -0.001535
-----------------------------------------------------------------------------------
total drift: -0.006560 0.000000 0.017242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -659.0090976707 eV
energy without entropy= -658.9269690961 energy(sigma->0) = -658.96803338
d Force = 0.2054762E+00[-0.652E-02, 0.417E+00] d Energy = 0.2067909E+00-0.131E-02
d Force = 0.1231979E+03[ 0.124E+03, 0.122E+03] d Ewald = 0.1232144E+03-0.166E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1472564E+00 (-0.5788439E+01)
number of electron 559.9999989 magnetization
augmentation part 34.4702660 magnetization
free energy = -0.649596085916E+03 energy without entropy= -0.649518817163E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2996561E+00 (-0.3146477E+00)
number of electron 559.9999985 magnetization
augmentation part 34.9127476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3139
0.3139
free energy = -0.649895742002E+03 energy without entropy= -0.649855511761E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3518018E-01 (-0.7493066E+00)
number of electron 559.9999990 magnetization
augmentation part 34.2813394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4411
0.7654 0.1168
free energy = -0.649930922186E+03 energy without entropy= -0.649875010936E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2692252E+00 (-0.5271534E+00)
number of electron 559.9999994 magnetization
augmentation part 34.2809267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
0.9376 0.1284 0.0839
free energy = -0.650200147418E+03 energy without entropy= -0.650190587931E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4711741E+00 (-0.1882935E+00)
number of electron 559.9999990 magnetization
augmentation part 34.3505653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4401
1.0016 0.5222 0.1542 0.0824
free energy = -0.649728973349E+03 energy without entropy= -0.649658256887E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1299311E-01 (-0.2516394E-01)
number of electron 559.9999989 magnetization
augmentation part 34.5053631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
1.7967 1.0447 0.2834 0.1608 0.0820
free energy = -0.649715980240E+03 energy without entropy= -0.649635424864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2866279E-01 (-0.2555902E-01)
number of electron 559.9999987 magnetization
augmentation part 34.6863030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
2.1019 1.0305 0.3355 0.3355 0.1555 0.0820
free energy = -0.649744643034E+03 energy without entropy= -0.649666943187E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3004790E-01 (-0.1377308E-01)
number of electron 559.9999988 magnetization
augmentation part 34.5550605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
2.1826 1.0061 0.0820 0.1562 0.4235 0.4235 0.3264
free energy = -0.649714595139E+03 energy without entropy= -0.649633057250E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2956532E-02 (-0.9394819E-03)
number of electron 559.9999989 magnetization
augmentation part 34.4852249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
2.2158 0.9698 0.5129 0.5129 0.0820 0.1562 0.3235 0.2954
free energy = -0.649711638607E+03 energy without entropy= -0.649629830919E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2721063E-03 (-0.3019324E-03)
number of electron 559.9999989 magnetization
augmentation part 34.4956776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
2.3454 0.9752 0.9752 0.8704 0.0820 0.1562 0.3732 0.3732 0.2607
free energy = -0.649711366500E+03 energy without entropy= -0.649630779264E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1709405E-03 (-0.1425693E-03)
number of electron 559.9999989 magnetization
augmentation part 34.4971095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.4425 1.1395 1.1395 0.8800 0.0820 0.1562 0.3865 0.3865 0.3312 0.2557
free energy = -0.649711537441E+03 energy without entropy= -0.649629738176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.1454272E-03 (-0.7864006E-04)
number of electron 559.9999989 magnetization
augmentation part 34.5002741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
2.5763 1.5987 1.1148 1.1148 0.5928 0.0820 0.1562 0.3731 0.3731 0.3518
0.2514
free energy = -0.649711392014E+03 energy without entropy= -0.649630148590E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1095395E-04 (-0.1739529E-04)
number of electron 559.9999989 magnetization
augmentation part 34.5002741 magnetization
free energy = -0.649711402968E+03 energy without entropy= -0.649630228952E+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 -37.5747 2 -38.8674 3 -38.7187 4 -38.7187 5 -39.1287
6 -37.5085 7 -37.4987 8 -37.4987 9 -42.2357 10 -42.2357
11 -45.3485 12 -45.3485 13 -45.0795 14 -45.0899 15 -45.4525
16 -45.4525 17-100.5668 18-100.5668 19-100.3263 20-100.3263
21 -96.4544 22 -96.4544 23 -96.4001 24 -96.4001 25 -97.6814
26 -97.5681 27 -97.4743 28 -97.4743 29 -96.8530 30 -95.5764
31 -95.7955 32 -95.7955 33 -80.1151 34 -80.1151 35 -80.2784
36 -80.2784 37 -80.2691 38 -80.2691 39 -80.3566 40 -80.3566
41 -80.1478 42 -80.1478 43 -80.1559 44 -80.1559 45 -79.7483
46 -79.7483 47 -79.3582 48 -79.3582 49 -80.1566 50 -78.3385
51 -78.3385 52 -80.2745 53 -80.2745 54 -81.2773 55 -81.2773
56 -79.0253 57 -79.0253 58 -77.1531 59 -76.4411 60 -76.4411
61 -76.4278 62 -76.4278 63 -76.4187 64 -76.4187 65 -76.3550
66 -76.3550 67 -76.4201 68 -76.4201 69 -76.5013 70 -76.5013
71 -76.3952 72 -76.3952 73 -76.1870 74 -76.1870 75 -81.6712
76 -80.0279 77 -81.6727 78 -78.2673 79 -78.2673 80 -81.8311
81 -81.8311 82 -81.7486 83 -81.7486 84 -77.8901 85 -77.8901
86 -79.0472 87 -42.4736 88 -44.2104 89 -40.7501 90 -40.7501
91 -42.2991 92 -42.2991 93 -42.4740 94 -42.4740 95 -43.8529
96 -43.8529 97 -44.5619 98 -44.5619 99 -44.3305 100 -44.3305
101 -42.4418 102 -42.4418 103 -42.9956 104 -42.9956 105 -41.4327
106 -40.9291 107 -45.4700 108 -45.1943 109 -42.0846 110 -45.5768
111 -44.3234 112 -45.1619 113 -42.0137 114 -42.0137 115 -41.1133
116 -41.1133 117 -45.4651 118 -45.4651 119 -44.7303 120 -44.7303
121 -45.3611 122 -45.3611 123 -44.6498 124 -44.6498 125 -41.4700
126 -41.4700 127 -40.5799 128 -40.5799 129 -41.5901 130 -42.8025
E-fermi : -2.4273 XC(G=0): -4.1740 alpha+bet : -3.1975
Fermi energy: -2.4272600720
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8614 2.00000
2 -31.6099 2.00000
3 -31.4565 2.00000
4 -31.4564 2.00000
5 -30.3044 2.00000
6 -30.2519 2.00000
7 -30.2376 2.00000
8 -30.2375 2.00000
9 -29.0384 2.00000
10 -29.0322 2.00000
11 -28.7132 2.00000
12 -28.7075 2.00000
13 -26.3384 2.00000
14 -26.3300 2.00000
15 -26.3207 2.00000
16 -26.2923 2.00000
17 -26.2020 2.00000
18 -26.1953 2.00000
19 -25.8190 2.00000
20 -25.8071 2.00000
21 -25.0088 2.00000
22 -24.9945 2.00000
23 -24.9773 2.00000
24 -24.9764 2.00000
25 -24.9456 2.00000
26 -24.9428 2.00000
27 -24.8727 2.00000
28 -24.8705 2.00000
29 -24.8290 2.00000
30 -24.7982 2.00000
31 -24.6924 2.00000
32 -24.6526 2.00000
33 -24.6507 2.00000
34 -24.6314 2.00000
35 -24.5942 2.00000
36 -24.5875 2.00000
37 -24.5447 2.00000
38 -24.5274 2.00000
39 -24.4352 2.00000
40 -24.4188 2.00000
41 -23.7479 2.00000
42 -23.7444 2.00000
43 -23.4737 2.00000
44 -22.9351 2.00000
45 -22.9323 2.00000
46 -22.8421 2.00000
47 -22.8387 2.00000
48 -22.4836 2.00000
49 -22.4798 2.00000
50 -21.8661 2.00000
51 -20.8829 2.00000
52 -20.8691 2.00000
53 -20.8647 2.00000
54 -20.8505 2.00000
55 -20.8186 2.00000
56 -20.8129 2.00000
57 -20.7998 2.00000
58 -20.7770 2.00000
59 -20.6026 2.00000
60 -20.6003 2.00000
61 -20.5868 2.00000
62 -20.5731 2.00000
63 -17.3596 2.00000
64 -17.1828 2.00000
65 -17.0770 2.00000
66 -17.0480 2.00000
67 -16.6149 2.00000
68 -15.7330 2.00000
69 -15.6840 2.00000
70 -15.6199 2.00000
71 -15.4234 2.00000
72 -15.3262 2.00000
73 -15.1676 2.00000
74 -15.1599 2.00000
75 -15.0725 2.00000
76 -15.0678 2.00000
77 -15.0455 2.00000
78 -15.0011 2.00000
79 -14.9682 2.00000
80 -14.9600 2.00000
81 -14.9373 2.00000
82 -14.9330 2.00000
83 -14.8894 2.00000
84 -14.8483 2.00000
85 -14.7538 2.00000
86 -14.5826 2.00000
87 -14.1533 2.00000
88 -14.1271 2.00000
89 -14.0765 2.00000
90 -14.0444 2.00000
91 -14.0221 2.00000
92 -13.9845 2.00000
93 -13.8454 2.00000
94 -13.8189 2.00000
95 -13.8021 2.00000
96 -13.7988 2.00000
97 -13.7822 2.00000
98 -13.7741 2.00000
99 -13.7717 2.00000
100 -13.7638 2.00000
101 -13.7546 2.00000
102 -13.7372 2.00000
103 -13.7262 2.00000
104 -13.7249 2.00000
105 -13.4196 2.00000
106 -13.3570 2.00000
107 -12.9149 2.00000
108 -12.8970 2.00000
109 -12.8514 2.00000
110 -12.7176 2.00000
111 -12.6117 2.00000
112 -12.5808 2.00000
113 -12.5447 2.00000
114 -12.3134 2.00000
115 -12.2990 2.00000
116 -12.1996 2.00000
117 -12.0458 2.00000
118 -12.0297 2.00000
119 -11.7271 2.00000
120 -11.7123 2.00000
121 -11.5841 2.00000
122 -11.5623 2.00000
123 -11.5416 2.00000
124 -11.3561 2.00000
125 -11.3304 2.00000
126 -11.2432 2.00000
127 -11.2123 2.00000
128 -11.2043 2.00000
129 -11.1298 2.00000
130 -11.0754 2.00000
131 -11.0707 2.00000
132 -10.8859 2.00000
133 -10.8603 2.00000
134 -10.7816 2.00000
135 -10.6596 2.00000
136 -10.6130 2.00000
137 -10.5857 2.00000
138 -10.5771 2.00000
139 -10.4790 2.00000
140 -10.4756 2.00000
141 -10.2902 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193138
Edisp (eV): -9.53550
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 112783.47644112051.25158************ 0.00000 0.00000 241.97378
Hartree121885.59868121580.03944************ -0.00000 -0.00000 203.22769
E(xc) -2501.85394 -2504.18553 -2499.88482 0.00000 0.00000 0.83910
Local ************************227778.17195 -0.00000 0.00000 -438.15570
n-local -659.64430 -665.08760 -677.07841 0.00000 0.00000 -2.28631
augment 150.09081 161.33296 156.41635 -0.00000 0.00000 -0.22842
Kinetic 10162.59420 10318.87513 10206.80165 0.00000 -0.00000 -5.61173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.48402 -11.61480 -8.34818 0.00000 0.00000 0.19458
-------------------------------------------------------------------------------------
Total 11.47847 2.63026 8.53850 0.00000 0.00000 -0.04701
in kB 4.99133 1.14375 3.71290 0.00000 0.00000 -0.02044
external pressure = 3.28 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
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0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.701E+02 0.120E+02 -.192E+03 -.770E+02 -.127E+02 0.196E+03 0.698E+01 0.824E+00 -.397E+01 0.111E-01 -.858E-02 0.359E-02
0.701E+02 -.120E+02 -.192E+03 -.770E+02 0.127E+02 0.196E+03 0.698E+01 -.824E+00 -.397E+01 0.111E-01 0.858E-02 0.359E-02
-.443E+02 0.531E+02 -.183E+03 0.489E+02 -.581E+02 0.185E+03 -.465E+01 0.504E+01 -.256E+01 0.764E-02 -.111E-01 0.542E-02
-.443E+02 -.531E+02 -.183E+03 0.489E+02 0.581E+02 0.185E+03 -.465E+01 -.504E+01 -.256E+01 0.764E-02 0.111E-01 0.542E-02
-.783E+01 0.836E+02 0.777E+02 0.753E+01 -.912E+02 -.776E+02 0.321E+00 0.775E+01 -.280E+00 0.318E-02 -.572E-03 0.162E-01
-.783E+01 -.836E+02 0.777E+02 0.753E+01 0.912E+02 -.776E+02 0.321E+00 -.775E+01 -.280E+00 0.318E-02 0.572E-03 0.162E-01
0.773E+01 -.110E+02 0.157E+03 -.103E+02 0.125E+02 -.163E+03 0.242E+01 -.169E+01 0.670E+01 0.539E-02 0.149E-02 0.185E-01
0.773E+01 0.110E+02 0.157E+03 -.103E+02 -.125E+02 -.163E+03 0.242E+01 0.169E+01 0.670E+01 0.539E-02 -.149E-02 0.185E-01
-.163E+02 -.443E-14 0.475E+02 0.190E+02 0.405E-14 -.525E+02 -.254E+01 0.000E+00 0.511E+01 0.263E-03 -.137E-13 0.189E-01
0.831E+02 -.103E-12 -.297E+02 -.915E+02 -.350E-14 0.290E+02 0.822E+01 0.000E+00 0.671E+00 0.518E-03 -.206E-13 0.188E-01
-----------------------------------------------------------------------------------------------
-.531E+02 0.125E-11 -.325E+03 -.105E-11 0.310E-12 -.194E-11 0.531E+02 0.000E+00 0.317E+03 0.300E-01 0.182E-12 0.805E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35248 8.02780 2.81546 -0.082149 0.000000 -0.280017
4.73373 8.02780 5.11215 0.000475 0.000000 0.026303
5.58765 12.97349 4.99620 -0.090101 -0.034963 -0.192145
5.58765 3.08211 4.99620 -0.090101 0.034963 -0.192145
0.05460 0.00000 5.04106 0.048666 0.000000 0.065761
3.70135 0.00000 2.78392 0.019568 0.000000 -0.151994
2.80298 4.97183 2.85837 -0.000639 0.103510 -0.147006
2.80298 11.08377 2.85837 -0.000639 -0.103510 -0.147006
8.98473 11.97925 3.97787 0.105899 -0.209562 -0.253435
8.98473 4.07635 3.97787 0.105899 0.209562 -0.253435
1.24653 11.95654 8.79065 0.029080 -0.034291 -0.063239
1.24653 4.09906 8.79065 0.029080 0.034291 -0.063239
8.35717 0.00000 8.99049 -0.251264 0.000000 0.063721
3.54993 8.02780 8.97463 -0.130340 0.000000 -0.075406
6.03389 12.14563 8.86314 -0.128307 -0.187101 -0.061136
6.03389 3.90997 8.86314 -0.128307 0.187101 -0.061136
8.46920 13.33279 7.22789 -0.000508 0.005641 -0.033478
8.46920 2.72281 7.22789 -0.000508 -0.005641 -0.033478
3.73422 10.76069 7.21051 -0.096765 -0.163816 -0.262337
3.73422 5.29491 7.21051 -0.096765 0.163816 -0.262337
9.52669 5.31779 1.10292 -0.156790 0.283792 0.373909
9.52669 10.73781 1.10292 -0.156790 -0.283792 0.373909
4.68744 2.74369 1.19331 -0.082586 0.044755 0.225365
4.68744 13.31191 1.19331 -0.082586 -0.044755 0.225365
1.48552 8.02780 5.25910 0.063033 0.000000 -0.015163
7.65689 8.02780 6.56633 -0.057225 0.000000 0.294506
2.78196 14.24548 5.78488 0.015371 -0.010724 0.059305
2.78196 1.81012 5.78488 0.015371 0.010724 0.059305
6.89070 0.00000 3.59409 0.068826 0.000000 -0.051231
0.71616 0.00000 2.24013 -0.002342 0.000000 -0.163793
5.69446 6.19206 2.99853 -0.076062 -0.049943 -0.112736
5.69446 9.86354 2.99853 -0.076062 0.049943 -0.112736
4.47558 11.92450 7.80245 -0.392190 -0.377015 -0.019522
4.47558 4.13110 7.80245 -0.392190 0.377015 -0.019522
9.23025 12.17357 7.79441 -0.349738 0.181415 -0.083620
9.23025 3.88203 7.79441 -0.349738 -0.181415 -0.083620
7.07268 13.19532 7.70479 0.085402 0.384886 -0.193426
7.07268 2.86028 7.70479 0.085402 -0.384886 -0.193426
9.04034 14.60670 7.82136 0.071222 -0.316997 -0.117877
9.04034 1.44890 7.82136 0.071222 0.316997 -0.117877
4.28702 9.48542 7.84029 0.075878 0.527187 -0.079545
4.28702 6.57018 7.84029 0.075878 -0.527187 -0.079545
2.30277 10.88780 7.63812 0.346874 -0.212864 0.033639
2.30277 5.16780 7.63812 0.346874 0.212864 0.033639
8.51963 13.39706 5.78752 0.189421 0.101337 -0.119117
8.51963 2.65854 5.78752 0.189421 -0.101337 -0.119117
3.84131 10.71881 5.77451 0.185398 -0.010766 0.100808
3.84131 5.33679 5.77451 0.185398 0.010766 0.100808
1.72484 8.02780 8.16776 0.001406 0.000000 -0.274058
7.48602 10.82488 4.95326 0.208192 0.108641 0.134179
7.48602 5.23072 4.95326 0.208192 -0.108641 0.134179
1.95621 13.81714 8.48122 -0.010892 0.015000 -0.098284
1.95621 2.23846 8.48122 -0.010892 -0.015000 -0.098284
6.83245 10.27401 8.60372 -0.038868 0.101457 -0.147583
6.83245 5.78159 8.60372 -0.038868 -0.101457 -0.147583
0.78141 11.03316 5.23254 0.017451 0.013283 0.015498
0.78141 5.02244 5.23254 0.017451 -0.013283 0.015498
2.87750 8.02780 2.33817 0.124830 0.000000 -0.240441
3.89083 3.86509 0.64934 0.135341 0.055419 -0.138408
3.89083 12.19051 0.64934 0.135341 -0.055419 -0.138408
8.69524 4.16205 0.71004 0.303997 0.316135 -0.108129
8.69524 11.89355 0.71004 0.303997 -0.316135 -0.108129
1.34426 5.12836 0.72594 -0.591354 0.130855 -0.368479
1.34426 10.92724 0.72594 -0.591354 -0.130855 -0.368479
8.97029 6.60609 0.63050 0.180033 -0.497094 -0.541902
8.97029 9.44951 0.63050 0.180033 0.497094 -0.541902
4.19409 1.47404 0.61281 0.087802 0.024439 -0.107058
4.19409 14.58156 0.61281 0.087802 -0.024439 -0.107058
6.12390 2.92946 0.85942 -0.003616 -0.004075 0.093840
6.12390 13.12614 0.85942 -0.003616 0.004075 0.093840
9.49200 5.44305 2.63889 0.035492 -0.245040 0.699060
9.49200 10.61255 2.63889 0.035492 0.245040 0.699060
4.50180 2.69976 2.69474 -0.078705 -0.077919 0.062274
4.50180 13.35584 2.69474 -0.078705 0.077919 0.062274
5.40660 8.02780 10.06056 0.053154 0.000000 -0.102509
6.47012 0.00000 8.35435 0.253393 0.000000 0.075487
0.67583 0.00000 9.89528 0.153557 0.000000 -0.296940
0.82510 2.69688 3.51177 0.080527 -0.053395 0.026465
0.82510 13.35872 3.51177 0.080527 0.053395 0.026465
5.34236 13.72134 9.92713 0.266323 0.013268 0.419206
5.34236 2.33426 9.92713 0.266323 -0.013268 0.419206
0.45141 10.34723 9.78965 0.218482 -0.003733 0.431661
0.45141 5.70837 9.78965 0.218482 0.003733 0.431661
7.53470 2.98258 3.13079 0.119772 -0.063725 -0.094219
7.53470 13.07302 3.13079 0.119772 0.063725 -0.094219
5.54518 0.00000 6.06264 -0.005585 0.000000 0.275239
1.62298 8.02780 7.12978 -0.063400 0.000000 0.280026
0.83082 8.02780 8.54894 -0.009093 0.000000 -0.104709
6.84442 10.48517 4.20239 -0.126363 0.087685 -0.008880
6.84442 5.57043 4.20239 -0.126363 -0.087685 -0.008880
7.71925 9.98867 5.40765 0.154108 -0.008851 0.129241
7.71925 6.06693 5.40765 0.154108 0.008851 0.129241
2.47884 13.87049 7.56178 -0.142360 -0.000920 0.251340
2.47884 2.18511 7.56178 -0.142360 0.000920 0.251340
1.12264 14.29103 8.19513 0.139043 -0.138262 0.235369
1.12264 1.76457 8.19513 0.139043 0.138262 0.235369
7.60217 10.20231 7.98767 -0.083132 -0.048090 0.128819
7.60217 5.85329 7.98767 -0.083132 0.048090 0.128819
6.12689 9.73505 8.13824 0.105752 0.139880 0.218469
6.12689 6.32055 8.13824 0.105752 -0.139880 0.218469
0.90894 10.05993 5.12074 -0.051189 -0.085903 -0.146797
0.90894 5.99567 5.12074 -0.051189 0.085903 -0.146797
1.20239 11.21487 6.09184 -0.015141 0.112282 -0.094549
1.20239 4.84073 6.09184 -0.015141 -0.112282 -0.094549
2.53068 8.02780 3.24618 0.114791 0.000000 0.224589
3.86099 8.02780 2.36540 -0.255053 0.000000 0.054879
5.52777 8.02780 11.02258 -0.139406 0.000000 0.255151
6.30930 8.02780 9.66884 -0.211732 0.000000 -0.092421
6.12211 0.00000 7.35114 -0.156376 0.000000 -0.236630
0.94828 0.00000 10.82007 -0.123637 0.000000 0.531677
5.68196 0.00000 8.91648 -0.125390 0.000000 0.059538
1.51685 0.00000 9.38103 -0.245438 0.000000 0.043251
1.55880 2.45249 4.12278 -0.099514 0.031506 -0.081596
1.55880 13.60311 4.12278 -0.099514 -0.031506 -0.081596
0.73416 1.93217 2.85735 0.048659 0.077071 0.163863
0.73416 14.12343 2.85735 0.048659 -0.077071 0.163863
4.71771 13.82256 10.67345 -0.056744 -0.167230 -0.017242
4.71771 2.23304 10.67345 -0.056744 0.167230 -0.017242
6.07026 14.38539 10.11436 0.037467 0.032305 0.004827
6.07026 1.67021 10.11436 0.037467 -0.032305 0.004827
9.21224 10.24253 10.28451 0.058844 0.121613 -0.054612
9.21224 5.81307 10.28451 0.058844 -0.121613 -0.054612
1.07704 9.65318 10.15510 -0.025756 0.052400 -0.082115
1.07704 6.40242 10.15510 -0.025756 -0.052400 -0.082115
7.49319 1.99440 3.16767 0.022579 0.119467 -0.078571
7.49319 14.06120 3.16767 0.022579 -0.119467 -0.078571
7.19387 3.20060 2.20841 -0.114065 -0.094278 -0.037541
7.19387 12.85500 2.20841 -0.114065 0.094278 -0.037541
5.98920 0.00000 5.12778 0.110690 0.000000 0.077818
4.57248 0.00000 5.97069 -0.180005 0.000000 0.032257
-----------------------------------------------------------------------------------
total drift: 0.002661 0.000000 0.003829
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -659.2469006022 eV
energy without entropy= -659.1657265869 energy(sigma->0) = -659.20631359
d Force = 0.2384790E+00[ 0.152E+00, 0.325E+00] d Energy = 0.2378029E+00 0.676E-03
d Force = 0.9604317E+02[ 0.965E+02, 0.956E+02] d Ewald = 0.9604231E+02 0.865E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.237803 1 .order -0.238479 -0.324756 -0.152202
(g-gl).g = 0.125E+01 g.g = 0.129E+01 gl.gl = 0.142E+01
g(Force) = 0.129E+01 g(Stress)= 0.000E+00 ortho =-0.156E-01
gamma = 0.87733
trial = 0.25408
opt step = 0.48882 (harmonic = 0.47820) maximal distance =0.04515651
next E = -659.316672 (d E = -0.30757)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.4874909E-02 (-0.4937643E+01)
number of electron 559.9999983 magnetization
augmentation part 34.4473066 magnetization
free energy = -0.649706517104E+03 energy without entropy= -0.649628779857E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2994323E+00 (-0.3050771E+00)
number of electron 559.9999979 magnetization
augmentation part 34.8961579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2726
0.2726
free energy = -0.650005949422E+03 energy without entropy= -0.649970771301E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3689209E-01 (-0.6199059E+00)
number of electron 559.9999985 magnetization
augmentation part 34.2606130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4554
0.8012 0.1096
free energy = -0.649969057334E+03 energy without entropy= -0.649916040266E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1630905E+00 (-0.3672452E+00)
number of electron 559.9999987 magnetization
augmentation part 34.2664162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3712
0.9230 0.1149 0.0758
free energy = -0.650132147816E+03 energy without entropy= -0.650115786257E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3279545E+00 (-0.1775125E+00)
number of electron 559.9999983 magnetization
augmentation part 34.3954752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4822
0.9899 0.7407 0.1235 0.0747
free energy = -0.649804193300E+03 energy without entropy= -0.649728098086E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4893959E-02 (-0.1216215E-01)
number of electron 559.9999983 magnetization
augmentation part 34.5049514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
1.8026 1.0436 0.3374 0.1253 0.0746
free energy = -0.649809087260E+03 energy without entropy= -0.649728779024E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4828513E-02 (-0.6475775E-02)
number of electron 559.9999982 magnetization
augmentation part 34.5601834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
2.1050 1.0391 0.0745 0.1247 0.3465 0.3465
free energy = -0.649813915773E+03 energy without entropy= -0.649731318278E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7014994E-02 (-0.3532933E-02)
number of electron 559.9999982 magnetization
augmentation part 34.5267556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
2.2321 0.9999 0.5191 0.1248 0.0745 0.4072 0.2992
free energy = -0.649806900779E+03 energy without entropy= -0.649725784178E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2106353E-02 (-0.5025916E-03)
number of electron 559.9999983 magnetization
augmentation part 34.4683705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.2623 0.9545 0.0745 0.1248 0.5653 0.4535 0.4535 0.2773
free energy = -0.649804794426E+03 energy without entropy= -0.649723923727E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1648926E-03 (-0.1728718E-03)
number of electron 559.9999983 magnetization
augmentation part 34.4751220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.3403 0.9774 0.8883 0.8883 0.0745 0.1248 0.3956 0.3956 0.2775
free energy = -0.649804629533E+03 energy without entropy= -0.649723898797E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3813579E-04 (-0.4490385E-04)
number of electron 559.9999983 magnetization
augmentation part 34.4751220 magnetization
free energy = -0.649804667669E+03 energy without entropy= -0.649724066238E+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 -37.5529 2 -38.8501 3 -38.6901 4 -38.6901 5 -39.0592
6 -37.4992 7 -37.4940 8 -37.4940 9 -42.2075 10 -42.2075
11 -45.3517 12 -45.3517 13 -45.0628 14 -45.0804 15 -45.4686
16 -45.4686 17-100.5321 18-100.5321 19-100.3057 20-100.3057
21 -96.4642 22 -96.4642 23 -96.4147 24 -96.4147 25 -97.6859
26 -97.5408 27 -97.4837 28 -97.4837 29 -96.8829 30 -95.5868
31 -95.8535 32 -95.8535 33 -80.0807 34 -80.0807 35 -80.2867
36 -80.2867 37 -80.3139 38 -80.3139 39 -80.3323 40 -80.3323
41 -80.0844 42 -80.0844 43 -80.1635 44 -80.1635 45 -79.5639
46 -79.5639 47 -79.3509 48 -79.3509 49 -80.1017 50 -78.3029
51 -78.3029 52 -80.2302 53 -80.2302 54 -81.2602 55 -81.2602
56 -79.0130 57 -79.0130 58 -77.1914 59 -76.4296 60 -76.4296
61 -76.4190 62 -76.4190 63 -76.4277 64 -76.4277 65 -76.3554
66 -76.3554 67 -76.4000 68 -76.4000 69 -76.4959 70 -76.4959
71 -76.4017 72 -76.4017 73 -76.2461 74 -76.2461 75 -81.6746
76 -79.9367 77 -81.6656 78 -78.2583 79 -78.2583 80 -81.8474
81 -81.8474 82 -81.7633 83 -81.7633 84 -77.8664 85 -77.8664
86 -79.0813 87 -42.3864 88 -44.2301 89 -40.6278 90 -40.6278
91 -42.2885 92 -42.2885 93 -42.3618 94 -42.3618 95 -43.8573
96 -43.8573 97 -44.5863 98 -44.5863 99 -44.3267 100 -44.3267
101 -42.4322 102 -42.4322 103 -42.9844 104 -42.9844 105 -41.5013
106 -40.8896 107 -45.5146 108 -45.1612 109 -41.8862 110 -45.6486
111 -44.3020 112 -45.0857 113 -42.0377 114 -42.0377 115 -41.1252
116 -41.1252 117 -45.5826 118 -45.5826 119 -44.7118 120 -44.7118
121 -45.4230 122 -45.4230 123 -44.6789 124 -44.6789 125 -41.5170
126 -41.5170 127 -40.5511 128 -40.5511 129 -41.5052 130 -42.8402
E-fermi : -2.4262 XC(G=0): -4.1694 alpha+bet : -3.1975
Fermi energy: -2.4262359672
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7943 2.00000
2 -31.5936 2.00000
3 -31.4292 2.00000
4 -31.4292 2.00000
5 -30.2849 2.00000
6 -30.2448 2.00000
7 -30.2346 2.00000
8 -30.2345 2.00000
9 -28.9680 2.00000
10 -28.9616 2.00000
11 -28.6534 2.00000
12 -28.6478 2.00000
13 -26.3741 2.00000
14 -26.3659 2.00000
15 -26.3362 2.00000
16 -26.3008 2.00000
17 -26.2397 2.00000
18 -26.2335 2.00000
19 -25.8284 2.00000
20 -25.8171 2.00000
21 -25.0252 2.00000
22 -25.0123 2.00000
23 -24.9605 2.00000
24 -24.9600 2.00000
25 -24.9118 2.00000
26 -24.9090 2.00000
27 -24.8447 2.00000
28 -24.8165 2.00000
29 -24.7047 2.00000
30 -24.7028 2.00000
31 -24.6664 2.00000
32 -24.6347 2.00000
33 -24.5784 2.00000
34 -24.5664 2.00000
35 -24.5017 2.00000
36 -24.5006 2.00000
37 -24.4636 2.00000
38 -24.4511 2.00000
39 -24.3834 2.00000
40 -24.3500 2.00000
41 -23.7389 2.00000
42 -23.7354 2.00000
43 -23.4668 2.00000
44 -22.8737 2.00000
45 -22.8709 2.00000
46 -22.8432 2.00000
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0.003 -0.012 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: 1193109
Edisp (eV): -9.51262
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 112695.44042111973.35416************ -0.00000 -0.00000 234.42637
Hartree121791.90535121504.60205************ -0.00000 -0.00000 206.25791
E(xc) -2501.56189 -2503.89853 -2499.63186 0.00000 0.00000 0.81712
Local ************************227608.36853 0.00000 0.00000 -435.55318
n-local -659.20862 -665.72907 -677.78891 -0.00000 0.00000 -2.57364
augment 149.76576 160.83389 156.63588 -0.00000 0.00000 -0.19745
Kinetic 10158.31127 10314.57332 10211.33629 0.00000 -0.00000 -4.41177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.45746 -11.55765 -8.35675 0.00000 0.00000 0.17966
-------------------------------------------------------------------------------------
Total 11.16454 0.82862 7.30272 0.00000 0.00000 -1.05499
in kB 4.85482 0.36032 3.17553 0.00000 0.00000 -0.45876
external pressure = 2.80 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
-----------------------------------------------------------------------------------------------
0.944E+02 0.230E-11 0.626E+03 -.944E+02 -.338E-13 -.631E+03 -.705E-01 0.000E+00 0.402E+01 -.404E-01 0.241E-12 0.146E+00
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0.673E+02 -.503E+02 0.143E+02 -.677E+02 0.500E+02 -.182E+02 0.202E+00 0.196E+00 0.359E+01 0.249E-02 0.145E-01 0.170E+00
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0.887E+02 0.510E-12 0.634E+03 -.887E+02 0.355E-13 -.639E+03 -.458E-01 0.000E+00 0.423E+01 -.222E-01 0.357E-12 0.160E+00
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0.256E+02 0.885E-13 0.687E+01 -.289E+02 -.306E-14 0.103E+01 0.332E+01 0.000E+00 -.758E+01 0.437E-02 -.118E-13 0.119E-01
-.785E+02 -.694E-12 0.115E+03 0.857E+02 -.590E-15 -.115E+03 -.781E+01 0.000E+00 0.300E+00 0.206E-02 -.256E-14 0.992E-02
-.109E+02 -.389E-12 -.234E+03 0.118E+02 0.101E-14 0.243E+03 -.938E+00 0.000E+00 -.855E+01 -.335E-02 -.135E-13 0.779E-03
-.815E+02 -.566E-13 -.118E+03 0.884E+02 -.103E-14 0.115E+03 -.727E+01 0.000E+00 0.334E+01 -.205E-02 -.396E-13 0.104E-01
0.224E+02 0.345E-13 -.501E+02 -.238E+02 0.167E-15 0.460E+02 0.126E+01 0.000E+00 0.398E+01 0.196E-02 0.758E-13 0.315E-01
-.269E+02 0.120E-12 -.234E+03 0.293E+02 0.164E-14 0.243E+03 -.239E+01 0.000E+00 -.853E+01 -.124E-01 0.425E-13 -.229E-02
0.794E+02 -.314E-12 -.173E+03 -.865E+02 -.129E-14 0.178E+03 0.691E+01 0.000E+00 -.490E+01 0.177E-01 0.488E-13 0.275E-01
-.807E+02 -.885E-13 -.103E+03 0.869E+02 0.527E-15 0.995E+02 -.667E+01 0.000E+00 0.419E+01 -.538E-02 0.382E-13 0.154E-01
-.582E+02 0.243E+02 -.293E+01 0.642E+02 -.261E+02 0.782E+01 -.595E+01 0.180E+01 -.494E+01 -.377E-03 -.196E-02 0.171E-01
-.582E+02 -.243E+02 -.293E+01 0.642E+02 0.261E+02 0.782E+01 -.595E+01 -.180E+01 -.494E+01 -.377E-03 0.196E-02 0.171E-01
0.600E+01 0.545E+02 0.138E+03 -.665E+01 -.597E+02 -.143E+03 0.714E+00 0.522E+01 0.479E+01 -.141E-02 -.400E-02 0.136E-01
0.600E+01 -.545E+02 0.138E+03 -.665E+01 0.597E+02 -.143E+03 0.714E+00 -.522E+01 0.479E+01 -.141E-02 0.400E-02 0.136E-01
0.596E+02 -.105E+02 -.211E+03 -.655E+02 0.113E+02 0.218E+03 0.557E+01 -.958E+00 -.626E+01 0.143E-01 0.128E-01 -.161E-02
0.596E+02 0.105E+02 -.211E+03 -.655E+02 -.113E+02 0.218E+03 0.557E+01 0.958E+00 -.626E+01 0.143E-01 -.128E-01 -.161E-02
-.487E+02 -.499E+02 -.171E+03 0.538E+02 0.548E+02 0.172E+03 -.520E+01 -.492E+01 -.116E+01 0.735E-02 0.162E-01 0.923E-02
-.487E+02 0.499E+02 -.171E+03 0.538E+02 -.548E+02 0.172E+03 -.520E+01 0.492E+01 -.116E+01 0.735E-02 -.162E-01 0.923E-02
0.711E+02 0.126E+02 -.191E+03 -.784E+02 -.134E+02 0.195E+03 0.714E+01 0.886E+00 -.392E+01 0.252E-02 0.151E-02 0.614E-02
0.711E+02 -.126E+02 -.191E+03 -.784E+02 0.134E+02 0.195E+03 0.714E+01 -.886E+00 -.392E+01 0.252E-02 -.151E-02 0.614E-02
-.437E+02 0.544E+02 -.182E+03 0.483E+02 -.596E+02 0.184E+03 -.461E+01 0.518E+01 -.249E+01 0.192E-02 -.224E-03 0.712E-02
-.437E+02 -.544E+02 -.182E+03 0.483E+02 0.596E+02 0.184E+03 -.461E+01 -.518E+01 -.249E+01 0.192E-02 0.224E-03 0.712E-02
-.800E+01 0.843E+02 0.777E+02 0.771E+01 -.923E+02 -.775E+02 0.310E+00 0.789E+01 -.303E+00 0.795E-03 -.243E-02 0.138E-01
-.800E+01 -.843E+02 0.777E+02 0.771E+01 0.923E+02 -.775E+02 0.310E+00 -.789E+01 -.303E+00 0.795E-03 0.243E-02 0.138E-01
0.742E+01 -.112E+02 0.156E+03 -.998E+01 0.128E+02 -.163E+03 0.243E+01 -.171E+01 0.669E+01 -.945E-03 -.269E-02 0.119E-01
0.742E+01 0.112E+02 0.156E+03 -.998E+01 -.128E+02 -.163E+03 0.243E+01 0.171E+01 0.669E+01 -.945E-03 0.269E-02 0.119E-01
-.155E+02 -.329E-12 0.458E+02 0.180E+02 0.278E-14 -.503E+02 -.239E+01 0.000E+00 0.481E+01 0.352E-03 0.430E-13 0.224E-01
0.833E+02 0.372E-12 -.289E+02 -.918E+02 -.172E-14 0.282E+02 0.825E+01 0.000E+00 0.755E+00 0.323E-02 0.296E-13 0.241E-01
-----------------------------------------------------------------------------------------------
-.559E+02 0.161E-10 -.322E+03 -.853E-13 -.406E-12 0.384E-11 0.558E+02 0.000E+00 0.314E+03 0.137E+00 -.970E-12 0.831E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.35110 8.02780 2.79260 -0.097392 0.000000 -0.239169
4.73625 8.02780 5.09886 -0.009192 0.000000 0.093337
5.58570 12.97346 4.97518 -0.074728 -0.043879 -0.128902
5.58570 3.08214 4.97518 -0.074728 0.043879 -0.128902
0.05695 0.00000 5.02670 0.034168 0.000000 0.154516
3.70200 0.00000 2.76686 0.011447 0.000000 -0.118250
2.80263 4.97579 2.83919 -0.009981 0.108552 -0.099352
2.80263 11.07981 2.83919 -0.009981 -0.108552 -0.099352
8.98279 11.97461 3.97755 0.092840 -0.117446 -0.246199
8.98279 4.08099 3.97755 0.092840 0.117446 -0.246199
1.24552 11.95471 8.78666 0.038284 -0.078526 -0.129290
1.24552 4.10089 8.78666 0.038284 0.078526 -0.129290
8.35188 0.00000 8.99596 -0.210248 0.000000 -0.011721
3.54628 8.02780 8.97886 -0.136589 0.000000 -0.176764
6.03623 12.15057 8.86016 -0.145795 -0.202058 -0.161311
6.03623 3.90503 8.86016 -0.145795 0.202058 -0.161311
8.46668 13.33419 7.23568 0.345003 0.162207 -1.254591
8.46668 2.72141 7.23568 0.345003 -0.162207 -1.254591
3.73248 10.76008 7.20787 0.146108 -0.251973 -0.131705
3.73248 5.29552 7.20787 0.146108 0.251973 -0.131705
9.52900 5.32250 1.10287 -0.305127 0.300720 0.319619
9.52900 10.73310 1.10287 -0.305127 -0.300720 0.319619
4.68877 2.74637 1.20260 -0.092612 -0.133760 -0.300188
4.68877 13.30923 1.20260 -0.092612 0.133760 -0.300188
1.48920 8.02780 5.27349 0.054951 0.000000 -0.088679
7.65299 8.02780 6.58801 -0.046531 0.000000 0.263886
2.78202 14.24305 5.80117 0.035973 -0.001706 0.031680
2.78202 1.81255 5.80117 0.035973 0.001706 0.031680
6.89130 0.00000 3.60672 0.018232 0.000000 -0.048621
0.71571 0.00000 2.25023 0.007432 0.000000 -0.245494
5.69416 6.18876 3.00337 -0.034024 -0.072813 -0.104061
5.69416 9.86684 3.00337 -0.034024 0.072813 -0.104061
4.46963 11.93206 7.80163 -0.475245 -0.507519 -0.047319
4.46963 4.12354 7.80163 -0.475245 0.507519 -0.047319
9.22079 12.16618 7.79225 -0.333014 0.181921 0.038915
9.22079 3.88942 7.79225 -0.333014 -0.181921 0.038915
7.07120 13.21254 7.69668 -0.215037 0.266749 0.027470
7.07120 2.84306 7.69668 -0.215037 -0.266749 0.027470
9.04898 14.60687 7.82217 0.006447 -0.349595 -0.043387
9.04898 1.44873 7.82217 0.006447 0.349595 -0.043387
4.29884 9.48463 7.84019 -0.041716 0.656678 -0.112998
4.29884 6.57097 7.84019 -0.041716 -0.656678 -0.112998
2.29973 10.87035 7.63344 0.309303 -0.110356 0.091237
2.29973 5.18525 7.63344 0.309303 0.110356 0.091237
8.52411 13.39945 5.77740 0.148297 0.083218 0.772828
8.52411 2.65615 5.77740 0.148297 -0.083218 0.772828
3.84469 10.71638 5.77248 0.165970 0.016388 0.088045
3.84469 5.33922 5.77248 0.165970 -0.016388 0.088045
1.72027 8.02780 8.16190 0.236503 0.000000 -0.294259
7.49368 10.83292 4.96081 -0.075916 -0.050802 -0.143460
7.49368 5.22268 4.96081 -0.075916 0.050802 -0.143460
1.95134 13.81040 8.48500 0.206249 -0.026918 -0.113296
1.95134 2.24520 8.48500 0.206249 0.026918 -0.113296
6.83239 10.27914 8.59994 -0.074113 0.217991 0.072904
6.83239 5.77646 8.59994 -0.074113 -0.217991 0.072904
0.77659 11.03532 5.22927 0.090764 -0.047834 0.061505
0.77659 5.02028 5.22927 0.090764 0.047834 0.061505
2.87398 8.02780 2.34181 0.490032 0.000000 -0.396476
3.89307 3.86744 0.65190 0.201133 -0.024722 -0.122228
3.89307 12.18816 0.65190 0.201133 0.024722 -0.122228
8.69530 4.16247 0.71781 0.359145 0.394361 -0.101356
8.69530 11.89313 0.71781 0.359145 -0.394361 -0.101356
1.34460 5.13005 0.72040 -0.656345 0.161442 -0.314147
1.34460 10.92555 0.72040 -0.656345 -0.161442 -0.314147
8.96411 6.60914 0.62259 0.273810 -0.664338 -0.453102
8.96411 9.44646 0.62259 0.273810 0.664338 -0.453102
4.19327 1.47109 0.61272 0.219106 0.321995 0.003409
4.19327 14.58451 0.61272 0.219106 -0.321995 0.003409
6.12980 2.93015 0.86832 -0.185866 -0.034936 0.120691
6.12980 13.12545 0.86832 -0.185866 0.034936 0.120691
9.49066 5.45208 2.64183 0.093638 -0.224752 0.553799
9.49066 10.60352 2.64183 0.093638 0.224752 0.553799
4.49552 2.69919 2.69336 -0.087488 -0.084534 0.344158
4.49552 13.35641 2.69336 -0.087488 0.084534 0.344158
5.39872 8.02780 10.06309 0.186640 0.000000 -0.288577
6.47078 0.00000 8.35543 0.240350 0.000000 -0.184162
0.66909 0.00000 9.90211 0.334929 0.000000 -0.724175
0.82389 2.69212 3.51405 0.037749 0.045189 0.001097
0.82389 13.36348 3.51405 0.037749 -0.045189 0.001097
5.35310 13.70760 9.94178 0.549491 0.078619 0.178174
5.35310 2.34800 9.94178 0.549491 -0.078619 0.178174
0.46050 10.35666 9.80400 0.312769 0.046637 0.320580
0.46050 5.69894 9.80400 0.312769 -0.046637 0.320580
7.53322 2.97913 3.12515 0.181737 0.151006 -0.024907
7.53322 13.07647 3.12515 0.181737 -0.151006 -0.024907
5.54490 0.00000 6.07309 0.120306 0.000000 0.069001
1.61672 8.02780 7.12079 -0.049491 0.000000 0.317267
0.83208 8.02780 8.54523 -0.211910 0.000000 -0.025569
6.84062 10.48520 4.20400 0.046077 0.213335 0.178817
6.84062 5.57040 4.20400 0.046077 -0.213335 0.178817
7.72285 9.99136 5.40509 0.192499 -0.027461 0.184221
7.72285 6.06424 5.40509 0.192499 0.027461 0.184221
2.48165 13.87448 7.56059 -0.217018 -0.025430 0.329399
2.48165 2.18112 7.56059 -0.217018 0.025430 0.329399
1.12416 14.28929 8.20290 0.008875 -0.075328 0.184957
1.12416 1.76631 8.20290 0.008875 0.075328 0.184957
7.60217 10.20020 7.99170 0.039768 -0.066860 0.002595
7.60217 5.85540 7.99170 0.039768 0.066860 0.002595
6.12787 9.73582 8.14520 0.005116 0.078136 0.129009
6.12787 6.31978 8.14520 0.005116 -0.078136 0.129009
0.90844 10.06226 5.11945 -0.066075 -0.075578 -0.168545
0.90844 5.99334 5.11945 -0.066075 0.075578 -0.168545
1.20191 11.21429 6.08733 -0.031860 0.139563 -0.107994
1.20191 4.84131 6.08733 -0.031860 -0.139563 -0.107994
2.52962 8.02780 3.24822 0.114794 0.000000 0.343689
3.86571 8.02780 2.35765 -0.620772 0.000000 0.099438
5.52493 8.02780 11.02116 -0.135375 0.000000 0.426315
6.30381 8.02780 9.66949 -0.329246 0.000000 -0.068753
6.10757 0.00000 7.33716 -0.050847 0.000000 -0.079952
0.94364 0.00000 10.81999 -0.055863 0.000000 0.856125
5.68289 0.00000 8.91326 -0.221157 0.000000 0.165047
1.51746 0.00000 9.38768 -0.492465 0.000000 0.147581
1.55916 2.45210 4.12155 -0.059049 0.016714 -0.038871
1.55916 13.60350 4.12155 -0.059049 -0.016714 -0.038871
0.73640 1.93138 2.85709 0.041681 0.046129 0.143167
0.73640 14.12422 2.85709 0.041681 -0.046129 0.143167
4.72202 13.81950 10.67045 -0.310230 -0.146935 0.254681
4.72202 2.23610 10.67045 -0.310230 0.146935 0.254681
6.06805 14.39092 10.12033 0.002967 -0.032052 -0.028900
6.06805 1.66468 10.12033 0.002967 0.032052 -0.028900
9.21788 10.24607 10.28352 -0.095539 0.105423 0.028035
9.21788 5.80953 10.28352 -0.095539 -0.105423 0.028035
1.07530 9.64886 10.15649 0.031034 0.016327 -0.061497
1.07530 6.40674 10.15649 0.031034 -0.016327 -0.061497
7.49373 1.99585 3.16363 0.025724 -0.050882 -0.074713
7.49373 14.05975 3.16363 0.025724 0.050882 -0.074713
7.18961 3.19865 2.20459 -0.122700 -0.104186 -0.080175
7.18961 12.85695 2.20459 -0.122700 0.104186 -0.080175
5.99669 0.00000 5.12969 0.072357 0.000000 0.252941
4.57418 0.00000 5.97340 -0.251229 0.000000 0.064478
-----------------------------------------------------------------------------------
total drift: 0.003975 0.000000 0.008539
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -659.3172892488 eV
energy without entropy= -659.2366878178 energy(sigma->0) = -659.27698853
d Force = 0.7055330E-01[ 0.497E-03, 0.141E+00] d Energy = 0.7038865E-01 0.165E-03
d Force = 0.8959581E+02[ 0.900E+02, 0.892E+02] d Ewald = 0.8959532E+02 0.487E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1396402E+00 (-0.6242170E+01)
number of electron 559.9999958 magnetization
augmentation part 34.5482840 magnetization
free energy = -0.649944269707E+03 energy without entropy= -0.649862595498E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3562923E+00 (-0.3914287E+00)
number of electron 559.9999962 magnetization
augmentation part 34.2497019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2778
0.2778
free energy = -0.650300561964E+03 energy without entropy= -0.650255547712E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4994792E-01 (-0.4828535E+00)
number of electron 559.9999959 magnetization
augmentation part 34.4945699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3324
0.5639 0.1009
free energy = -0.650250614044E+03 energy without entropy= -0.650184606105E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5476757E-01 (-0.3663021E+00)
number of electron 559.9999955 magnetization
augmentation part 34.9031404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3789
0.9116 0.1126 0.1126
free energy = -0.650305381617E+03 energy without entropy= -0.650275634963E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2347055E+00 (-0.1794306E+00)
number of electron 559.9999959 magnetization
augmentation part 34.4073914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4583
0.8086 0.8086 0.1079 0.1079
free energy = -0.650070676143E+03 energy without entropy= -0.649994241109E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.5085111E-02 (-0.1839381E-01)
number of electron 559.9999959 magnetization
augmentation part 34.5027000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6407
1.6499 1.0184 0.3199 0.1076 0.1076
free energy = -0.650065591031E+03 energy without entropy= -0.649983237172E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5987842E-02 (-0.5336318E-02)
number of electron 559.9999958 magnetization
augmentation part 34.5765835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
2.0377 0.9902 0.4698 0.1077 0.1077 0.3238
free energy = -0.650071578874E+03 energy without entropy= -0.649992292777E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.9228619E-02 (-0.4356538E-02)
number of electron 559.9999959 magnetization
augmentation part 34.5254997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6815
2.1270 0.9160 0.7164 0.4922 0.1077 0.1077 0.3034
free energy = -0.650062350255E+03 energy without entropy= -0.649980232764E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2137115E-03 (-0.1065098E-02)
number of electron 559.9999959 magnetization
augmentation part 34.4792116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.2251 0.9279 0.9279 0.5113 0.1077 0.1077 0.3224 0.3224
free energy = -0.650062136543E+03 energy without entropy= -0.649980548925E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3603451E-03 (-0.4458634E-03)
number of electron 559.9999959 magnetization
augmentation part 34.4825651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
2.2665 1.0462 1.0462 0.1077 0.1077 0.4995 0.4995 0.3080 0.3080
free energy = -0.650061776198E+03 energy without entropy= -0.649980382983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1313922E-03 (-0.5045398E-04)
number of electron 559.9999959 magnetization
augmentation part 34.4920208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
2.3382 1.2628 1.2628 0.6739 0.6115 0.1077 0.1077 0.3949 0.3058 0.3058
free energy = -0.650061644806E+03 energy without entropy= -0.649979903223E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1513815E-04 (-0.1339745E-04)
number of electron 559.9999959 magnetization
augmentation part 34.4920208 magnetization
free energy = -0.650061659944E+03 energy without entropy= -0.649979685263E+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 -37.5628 2 -38.8447 3 -38.6545 4 -38.6545 5 -39.0316
6 -37.4787 7 -37.4913 8 -37.4913 9 -42.1991 10 -42.1991
11 -45.3390 12 -45.3390 13 -45.0483 14 -45.0882 15 -45.4465
16 -45.4465 17-100.4711 18-100.4711 19-100.2487 20-100.2487
21 -96.4721 22 -96.4721 23 -96.4139 24 -96.4139 25 -97.6868
26 -97.5363 27 -97.4695 28 -97.4695 29 -96.9227 30 -95.5956
31 -95.8941 32 -95.8941 33 -80.0096 34 -80.0096 35 -80.2244
36 -80.2244 37 -80.1870 38 -80.1870 39 -80.2571 40 -80.2571
41 -80.0435 42 -80.0435 43 -80.1105 44 -80.1105 45 -79.6078
46 -79.6078 47 -79.3223 48 -79.3223 49 -80.0742 50 -78.2983
51 -78.2983 52 -80.1920 53 -80.1920 54 -81.2403 55 -81.2403
56 -79.0116 57 -79.0116 58 -77.2375 59 -76.4135 60 -76.4135
61 -76.4086 62 -76.4086 63 -76.4322 64 -76.4322 65 -76.3740
66 -76.3740 67 -76.3825 68 -76.3825 69 -76.4941 70 -76.4941
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193067
Edisp (eV): -9.49069
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 112583.79157111909.17823************ 0.00000 0.00000 236.41867
Hartree121696.23790121433.49763************ -0.00000 -0.00000 210.06306
E(xc) -2501.98004 -2504.31044 -2500.04272 -0.00000 0.00000 0.80077
Local ************************227377.21476 0.00000 -0.00000 -442.24118
n-local -660.83971 -666.35803 -677.20579 -0.00000 -0.00000 -2.54540
augment 149.79507 160.77973 157.02215 -0.00000 -0.00000 -0.11704
Kinetic 10160.58246 10314.90074 10214.97435 -0.00000 0.00000 -3.22026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.47607 -11.52313 -8.36775 -0.00000 0.00000 0.16974
-------------------------------------------------------------------------------------
Total 11.61269 3.13047 7.48549 0.00000 0.00000 -0.67162
in kB 5.04969 1.36126 3.25501 0.00000 0.00000 -0.29205
external pressure = 3.22 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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.415E+02 0.175E+02 -.482E+02 0.440E+02 -.178E+02 0.442E+02 -.274E+01 0.334E+00 0.427E+01 0.557E-03 -.157E-04 0.122E-01
0.263E+02 -.407E+02 -.962E+02 -.327E+02 0.444E+02 0.943E+02 0.629E+01 -.378E+01 0.208E+01 -.479E-03 0.624E-03 0.123E-01
0.263E+02 0.407E+02 -.962E+02 -.327E+02 -.444E+02 0.943E+02 0.629E+01 0.378E+01 0.208E+01 -.479E-03 -.624E-03 0.123E-01
-.667E+02 0.204E+02 -.587E+02 0.732E+02 -.213E+02 0.536E+02 -.648E+01 0.792E+00 0.496E+01 0.736E-03 -.221E-02 0.122E-01
-.667E+02 -.204E+02 -.587E+02 0.732E+02 0.213E+02 0.536E+02 -.648E+01 -.792E+00 0.496E+01 0.736E-03 0.221E-02 0.122E-01
0.243E+02 0.446E+02 -.779E+02 -.298E+02 -.489E+02 0.746E+02 0.545E+01 0.429E+01 0.337E+01 -.219E-02 -.227E-02 0.125E-01
0.243E+02 -.446E+02 -.779E+02 -.298E+02 0.489E+02 0.746E+02 0.545E+01 -.429E+01 0.337E+01 -.219E-02 0.227E-02 0.125E-01
-.221E+01 0.792E+02 0.873E+01 0.314E+01 -.869E+02 -.990E+01 -.989E+00 0.767E+01 0.102E+01 0.100E-02 -.203E-02 0.146E-01
-.221E+01 -.792E+02 0.873E+01 0.314E+01 0.869E+02 -.990E+01 -.989E+00 -.767E+01 0.102E+01 0.100E-02 0.203E-02 0.146E-01
-.228E+02 -.114E+02 -.870E+02 0.265E+02 0.132E+02 0.943E+02 -.370E+01 -.162E+01 -.732E+01 0.777E-03 -.187E-02 0.136E-01
-.228E+02 0.114E+02 -.870E+02 0.265E+02 -.132E+02 0.943E+02 -.370E+01 0.162E+01 -.732E+01 0.777E-03 0.187E-02 0.136E-01
0.254E+02 -.108E-12 0.740E+01 -.284E+02 0.946E-15 -.199E+00 0.322E+01 0.000E+00 -.731E+01 0.387E-02 0.124E-12 0.122E-01
-.795E+02 -.216E-12 0.115E+03 0.873E+02 0.411E-14 -.116E+03 -.804E+01 0.000E+00 0.331E+00 0.189E-02 0.105E-12 0.863E-02
-.108E+02 0.517E-12 -.233E+03 0.116E+02 0.304E-15 0.241E+03 -.906E+00 0.000E+00 -.835E+01 -.772E-02 0.221E-13 -.197E-02
-.820E+02 0.628E-13 -.118E+03 0.893E+02 -.346E-14 0.115E+03 -.740E+01 0.000E+00 0.341E+01 -.500E-02 0.771E-13 0.899E-02
0.219E+02 -.239E-12 -.539E+02 -.229E+02 0.828E-16 0.505E+02 0.110E+01 0.000E+00 0.338E+01 0.116E-02 -.115E-12 0.160E-01
-.259E+02 0.193E-12 -.232E+03 0.278E+02 -.188E-14 0.240E+03 -.219E+01 0.000E+00 -.812E+01 -.405E-02 -.113E-13 0.141E-02
0.792E+02 -.124E-12 -.173E+03 -.860E+02 -.756E-14 0.178E+03 0.677E+01 0.000E+00 -.475E+01 0.621E-02 -.558E-13 0.146E-01
-.821E+02 -.115E-13 -.104E+03 0.890E+02 0.431E-15 0.992E+02 -.697E+01 0.000E+00 0.429E+01 -.216E-02 -.411E-13 0.999E-02
-.591E+02 0.241E+02 -.322E+01 0.652E+02 -.260E+02 0.825E+01 -.605E+01 0.180E+01 -.499E+01 -.586E-04 -.159E-02 0.114E-01
-.591E+02 -.241E+02 -.322E+01 0.652E+02 0.260E+02 0.825E+01 -.605E+01 -.180E+01 -.499E+01 -.586E-04 0.159E-02 0.114E-01
0.569E+01 0.544E+02 0.138E+03 -.634E+01 -.597E+02 -.143E+03 0.701E+00 0.527E+01 0.486E+01 0.463E-03 -.426E-02 0.105E-01
0.569E+01 -.544E+02 0.138E+03 -.634E+01 0.597E+02 -.143E+03 0.701E+00 -.527E+01 0.486E+01 0.463E-03 0.426E-02 0.105E-01
0.610E+02 -.110E+02 -.209E+03 -.669E+02 0.119E+02 0.216E+03 0.569E+01 -.101E+01 -.608E+01 0.489E-02 0.277E-02 0.184E-02
0.610E+02 0.110E+02 -.209E+03 -.669E+02 -.119E+02 0.216E+03 0.569E+01 0.101E+01 -.608E+01 0.489E-02 -.277E-02 0.184E-02
-.477E+02 -.518E+02 -.170E+03 0.529E+02 0.570E+02 0.171E+03 -.518E+01 -.515E+01 -.111E+01 0.244E-02 0.447E-02 0.700E-02
-.477E+02 0.518E+02 -.170E+03 0.529E+02 -.570E+02 0.171E+03 -.518E+01 0.515E+01 -.111E+01 0.244E-02 -.447E-02 0.700E-02
0.720E+02 0.130E+02 -.190E+03 -.794E+02 -.138E+02 0.193E+03 0.723E+01 0.921E+00 -.378E+01 0.741E-02 -.510E-02 0.423E-02
0.720E+02 -.130E+02 -.190E+03 -.794E+02 0.138E+02 0.193E+03 0.723E+01 -.921E+00 -.378E+01 0.741E-02 0.510E-02 0.423E-02
-.432E+02 0.562E+02 -.181E+03 0.479E+02 -.617E+02 0.183E+03 -.462E+01 0.541E+01 -.243E+01 0.586E-02 -.727E-02 0.516E-02
-.432E+02 -.562E+02 -.181E+03 0.479E+02 0.617E+02 0.183E+03 -.462E+01 -.541E+01 -.243E+01 0.586E-02 0.727E-02 0.516E-02
-.806E+01 0.847E+02 0.777E+02 0.778E+01 -.928E+02 -.775E+02 0.314E+00 0.795E+01 -.310E+00 -.718E-03 -.313E-02 0.104E-01
-.806E+01 -.847E+02 0.777E+02 0.778E+01 0.928E+02 -.775E+02 0.314E+00 -.795E+01 -.310E+00 -.718E-03 0.313E-02 0.104E-01
0.717E+01 -.111E+02 0.156E+03 -.975E+01 0.127E+02 -.163E+03 0.245E+01 -.168E+01 0.663E+01 -.430E-02 -.485E-02 0.123E-01
0.717E+01 0.111E+02 0.156E+03 -.975E+01 -.127E+02 -.163E+03 0.245E+01 0.168E+01 0.663E+01 -.430E-02 0.485E-02 0.123E-01
-.149E+02 0.797E-14 0.444E+02 0.172E+02 -.889E-15 -.487E+02 -.229E+01 0.000E+00 0.459E+01 0.609E-03 -.193E-12 0.120E-01
0.829E+02 -.496E-12 -.283E+02 -.911E+02 -.450E-14 0.276E+02 0.812E+01 0.000E+00 0.814E+00 0.138E-02 -.123E-12 0.130E-01
-----------------------------------------------------------------------------------------------
-.538E+02 -.221E-10 -.325E+03 -.497E-12 -.389E-12 -.345E-12 0.538E+02 0.000E+00 0.319E+03 0.825E-01 0.359E-11 0.622E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.34836 8.02780 2.76704 -0.118828 0.000000 -0.210748
4.73856 8.02780 5.08738 -0.012596 0.000000 0.139759
5.58272 12.97280 4.95300 -0.075605 -0.053897 -0.056687
5.58272 3.08280 4.95300 -0.075605 0.053897 -0.056687
0.05972 0.00000 5.01506 0.042208 0.000000 0.219495
3.70279 0.00000 2.74866 0.001859 0.000000 -0.079867
2.80215 4.98119 2.81921 -0.012706 0.106523 -0.066017
2.80215 11.07441 2.81921 -0.012706 -0.106523 -0.066017
8.98227 11.96841 3.97367 0.079460 -0.013479 -0.225048
8.98227 4.08719 3.97367 0.079460 0.013479 -0.225048
1.24510 11.95180 8.78092 0.017006 -0.128901 -0.238746
1.24510 4.10380 8.78092 0.017006 0.128901 -0.238746
8.34371 0.00000 9.00107 -0.114073 0.000000 -0.139255
3.54078 8.02780 8.98038 -0.071823 0.000000 -0.292848
6.03638 12.15242 8.85494 -0.144222 -0.131321 -0.328999
6.03638 3.90318 8.85494 -0.144222 0.131321 -0.328999
8.46925 13.33789 7.22498 0.026110 0.110346 -0.452738
8.46925 2.71771 7.22498 0.026110 -0.110346 -0.452738
3.73292 10.75583 7.20341 0.157622 -0.138357 0.027587
3.73292 5.29977 7.20341 0.157622 0.138357 0.027587
9.52680 5.33142 1.10745 -0.260802 0.062821 0.271420
9.52680 10.72418 1.10745 -0.260802 -0.062821 0.271420
4.68872 2.74702 1.20721 -0.054112 -0.135667 -0.365132
4.68872 13.30858 1.20721 -0.054112 0.135667 -0.365132
1.49357 8.02780 5.28610 0.043111 0.000000 -0.204891
7.64855 8.02780 6.61280 -0.032497 0.000000 0.233878
2.78260 14.24068 5.81737 0.049123 0.016816 -0.030921
2.78260 1.81492 5.81737 0.049123 -0.016816 -0.030921
6.89216 0.00000 3.61821 -0.015000 0.000000 -0.039827
0.71538 0.00000 2.25642 0.012796 0.000000 -0.303574
5.69339 6.18451 3.00655 0.004821 -0.088040 -0.092655
5.69339 9.87109 3.00655 0.004821 0.088040 -0.092655
4.45698 11.93200 7.80016 -0.329922 -0.371460 0.042539
4.45698 4.12360 7.80016 -0.329922 0.371460 0.042539
9.20681 12.16167 7.79074 -0.230598 0.155341 0.048973
9.20681 3.89393 7.79074 -0.230598 -0.155341 0.048973
7.06664 13.23305 7.68923 -0.069078 0.179737 -0.027468
7.06664 2.82255 7.68923 -0.069078 -0.179737 -0.027468
9.05744 14.60195 7.82231 0.015906 -0.238116 -0.027907
9.05744 1.45365 7.82231 0.015906 0.238116 -0.027907
4.30966 9.49341 7.83846 -0.035289 0.351406 -0.001626
4.30966 6.56219 7.83846 -0.035289 -0.351406 -0.001626
2.30128 10.85188 7.63023 0.139879 -0.034396 0.124276
2.30128 5.20372 7.63023 0.139879 0.034396 0.124276
8.53058 13.40296 5.77884 0.179900 0.089101 0.192395
8.53058 2.65264 5.77884 0.179900 -0.089101 0.192395
3.85036 10.71427 5.77179 0.147514 0.008154 -0.128866
3.85036 5.34133 5.77179 0.147514 -0.008154 -0.128866
1.71929 8.02780 8.15196 0.094759 0.000000 0.008608
7.49998 10.83994 4.96602 -0.210064 -0.230650 -0.229936
7.49998 5.21566 4.96602 -0.210064 0.230650 -0.229936
1.94962 13.80349 8.48700 0.296970 -0.074800 0.009857
1.94962 2.25211 8.48700 0.296970 0.074800 0.009857
6.83125 10.28727 8.59734 -0.029066 0.274050 0.208236
6.83125 5.76833 8.59734 -0.029066 -0.274050 0.208236
0.77325 11.03672 5.22699 0.080610 -0.108013 -0.016045
0.77325 5.01888 5.22699 0.080610 0.108013 -0.016045
2.87769 8.02780 2.33956 -0.049694 0.000000 0.019630
3.89816 3.86936 0.65260 0.194805 -0.020906 -0.120909
3.89816 12.18624 0.65260 0.194805 0.020906 -0.120909
8.70057 4.16861 0.72386 0.236447 0.254158 -0.061385
8.70057 11.88699 0.72386 0.236447 -0.254158 -0.061385
1.33540 5.13403 0.71048 -0.500886 0.174480 -0.200266
1.33540 10.92157 0.71048 -0.500886 -0.174480 -0.200266
8.96212 6.60243 0.60836 0.173549 -0.398629 -0.337631
8.96212 9.45317 0.60836 0.173549 0.398629 -0.337631
4.19567 1.47292 0.61268 0.228003 0.331513 -0.002384
4.19567 14.58268 0.61268 0.228003 -0.331513 -0.002384
6.13281 2.93032 0.87866 -0.228677 -0.042345 0.128908
6.13281 13.12528 0.87866 -0.228677 0.042345 0.128908
9.49072 5.45755 2.65272 0.135196 -0.089327 0.236848
9.49072 10.59805 2.65272 0.135196 0.089327 0.236848
4.48818 2.69742 2.69703 -0.087180 -0.078667 0.316285
4.48818 13.35818 2.69703 -0.087180 0.078667 0.316285
5.39382 8.02780 10.06136 0.009087 0.000000 0.130336
6.47492 0.00000 8.35380 -0.137545 0.000000 -0.102457
0.66745 0.00000 9.89818 0.142655 0.000000 0.267662
0.82327 2.68818 3.51627 -0.052466 0.172473 -0.011417
0.82327 13.36742 3.51627 -0.052466 -0.172473 -0.011417
5.37146 13.69546 9.95852 0.373645 -0.007134 0.213923
5.37146 2.36014 9.95852 0.373645 0.007134 0.213923
0.47383 10.36645 9.82253 0.199344 0.190698 0.228737
0.47383 5.68915 9.82253 0.199344 -0.190698 0.228737
7.53442 2.97799 3.11935 0.205479 0.214957 0.004339
7.53442 13.07761 3.11935 0.205479 -0.214957 0.004339
5.54637 0.00000 6.08419 -0.040994 0.000000 -0.107255
1.60996 8.02780 7.11670 -0.034525 0.000000 0.179091
0.83022 8.02780 8.54127 -0.068481 0.000000 -0.082329
6.83762 10.48833 4.20816 0.141326 0.271401 0.269881
6.83762 5.56727 4.20816 0.141326 -0.271401 0.269881
7.72913 9.99357 5.40529 0.181637 0.061026 0.161243
7.72913 6.06203 5.40529 0.181637 -0.061026 0.161243
2.48120 13.87796 7.56422 -0.200810 -0.048719 0.295289
2.48120 2.17764 7.56422 -0.200810 0.048719 0.295289
1.12576 14.28652 8.21310 -0.104060 -0.020195 0.137959
1.12576 1.76908 8.21310 -0.104060 0.020195 0.137959
7.60274 10.19719 7.99563 0.085759 -0.061841 -0.051578
7.60274 5.85841 7.99563 0.085759 0.061841 -0.051578
6.12889 9.73770 8.15380 -0.084751 0.023409 0.053203
6.12889 6.31790 8.15380 -0.084751 -0.023409 0.053203
0.90699 10.06342 5.11576 -0.068665 -0.041584 -0.160837
0.90699 5.99218 5.11576 -0.068665 0.041584 -0.160837
1.20098 11.21575 6.08140 0.012536 0.155922 -0.015355
1.20098 4.83985 6.08140 0.012536 -0.155922 -0.015355
2.53025 8.02780 3.25518 0.285078 0.000000 -0.082504
3.86126 8.02780 2.35161 -0.265972 0.000000 0.123256
5.52022 8.02780 11.02599 -0.170751 0.000000 0.100770
6.29371 8.02780 9.66912 -0.105712 0.000000 -0.159531
6.09277 0.00000 7.32249 0.052043 0.000000 0.007541
0.93836 0.00000 10.83235 -0.258578 0.000000 0.133018
5.68056 0.00000 8.91255 0.027952 0.000000 0.026725
1.51089 0.00000 9.39625 -0.102133 0.000000 -0.100307
1.55865 2.45197 4.11980 0.040948 -0.006636 0.043698
1.55865 13.60363 4.11980 0.040948 0.006636 0.043698
0.73917 1.93129 2.85892 0.025271 -0.018376 0.079872
0.73917 14.12431 2.85892 0.025271 0.018376 0.079872
4.72168 13.81440 10.67124 -0.258979 -0.148249 0.192677
4.72168 2.24120 10.67124 -0.258979 0.148249 0.192677
6.06596 14.39580 10.12567 0.111451 0.052960 -0.007932
6.06596 1.65980 10.12567 0.111451 -0.052960 -0.007932
9.22194 10.25102 10.28297 -0.105333 0.091353 0.035114
9.22194 5.80458 10.28297 -0.105333 -0.091353 0.035114
1.07407 9.64493 10.15694 0.144512 -0.104373 0.008489
1.07407 6.41067 10.15694 0.144512 0.104373 0.008489
7.49463 1.99650 3.15865 0.037833 -0.103189 -0.064019
7.49463 14.05910 3.15865 0.037833 0.103189 -0.064019
7.18372 3.19526 2.19973 -0.121388 -0.100065 -0.087730
7.18372 12.86034 2.19973 -0.121388 0.100065 -0.087730
6.00498 0.00000 5.13520 0.049417 0.000000 0.359137
4.57217 0.00000 5.97696 -0.077770 0.000000 0.113458
-----------------------------------------------------------------------------------
total drift: 0.005644 -0.000000 0.007026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -659.5523508398 eV
energy without entropy= -659.4703761582 energy(sigma->0) = -659.51136350
d Force = 0.2355677E+00[ 0.169E+00, 0.302E+00] d Energy = 0.2350616E+00 0.506E-03
d Force = 0.5972139E+02[ 0.606E+02, 0.589E+02] d Ewald = 0.5972029E+02 0.110E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.235062 1 .order -0.235568 -0.302113 -0.169022
(g-gl).g = 0.973E+00 g.g = 0.100E+01 gl.gl = 0.129E+01
g(Force) = 0.100E+01 g(Stress)= 0.000E+00 ortho = 0.212E-02
gamma = 0.75353
trial = 0.30103
opt step = 0.70491 (harmonic = 0.68333) maximal distance =0.05804289
next E = -659.664513 (d E = -0.34722)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.7698886E-01 (-0.1123771E+02)
number of electron 559.9999966 magnetization
augmentation part 34.5740475 magnetization
free energy = -0.649984655947E+03 energy without entropy= -0.649901824904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4705468E+00 (-0.5286354E+00)
number of electron 559.9999970 magnetization
augmentation part 34.2651957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4375
0.4375
free energy = -0.650455202785E+03 energy without entropy= -0.650409300291E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6574822E-01 (-0.7184067E+00)
number of electron 559.9999965 magnetization
augmentation part 34.8786954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
0.8845 0.1553
free energy = -0.650520951005E+03 energy without entropy= -0.650476056987E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2479559E+00 (-0.2320806E+00)
number of electron 559.9999965 magnetization
augmentation part 34.3455132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3671
0.8782 0.1511 0.0721
free energy = -0.650272995111E+03 energy without entropy= -0.650210191161E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6814401E-01 (-0.4682322E-01)
number of electron 559.9999966 magnetization
augmentation part 34.4807299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4627
0.9512 0.6931 0.1464 0.0601
free energy = -0.650204851096E+03 energy without entropy= -0.650124768448E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1169796E-01 (-0.2247465E-01)
number of electron 559.9999968 magnetization
augmentation part 34.4878497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5850
1.4378 0.9880 0.2980 0.1431 0.0584
free energy = -0.650216549059E+03 energy without entropy= -0.650134607256E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4850505E-02 (-0.5080625E-01)
number of electron 559.9999966 magnetization
augmentation part 34.6378713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
1.8637 1.0055 0.4983 0.2261 0.1456 0.0578
free energy = -0.650221399564E+03 energy without entropy= -0.650144300040E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5423911E-02 (-0.4136386E-02)
number of electron 559.9999967 magnetization
augmentation part 34.5465382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
2.0749 1.0580 0.6248 0.4969 0.2542 0.1455 0.0579
free energy = -0.650215975653E+03 energy without entropy= -0.650139402751E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1410583E-01 (-0.4946106E-02)
number of electron 559.9999967 magnetization
augmentation part 34.5636746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
2.1250 1.0159 0.6334 0.6334 0.4361 0.2459 0.1456 0.0579
free energy = -0.650201869818E+03 energy without entropy= -0.650119394196E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1386080E-02 (-0.9512933E-03)
number of electron 559.9999967 magnetization
augmentation part 34.5267560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
2.1498 0.9667 0.7198 0.7198 0.4563 0.0579 0.1456 0.2454 0.3008
free energy = -0.650200483738E+03 energy without entropy= -0.650117811104E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7365847E-03 (-0.3263163E-03)
number of electron 559.9999967 magnetization
augmentation part 34.5126911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
2.1575 0.9331 0.8189 0.8189 0.6724 0.4507 0.0579 0.1456 0.2466 0.2663
free energy = -0.650199747153E+03 energy without entropy= -0.650116886092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3222565E-03 (-0.4957512E-03)
number of electron 559.9999967 magnetization
augmentation part 34.5251878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
2.2693 1.2543 1.2543 1.0161 1.0161 0.4539 0.4539 0.0579 0.1456 0.2456
0.2521
free energy = -0.650199424897E+03 energy without entropy= -0.650115715313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3415722E-04 (-0.7207125E-04)
number of electron 559.9999967 magnetization
augmentation part 34.5251878 magnetization
free energy = -0.650199459054E+03 energy without entropy= -0.650116098693E+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)
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6 -37.4514 7 -37.4868 8 -37.4868 9 -42.1920 10 -42.1920
11 -45.3200 12 -45.3200 13 -45.0291 14 -45.1031 15 -45.4154
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26 -97.5311 27 -97.4516 28 -97.4516 29 -96.9799 30 -95.6100
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96 -43.8300 97 -44.5672 98 -44.5672 99 -44.3330 100 -44.3330
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106 -41.2278 107 -45.3229 108 -45.3022 109 -41.5104 110 -45.2100
111 -43.9784 112 -45.3610 113 -42.1551 114 -42.1551 115 -41.2212
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121 -45.4423 122 -45.4423 123 -44.8092 124 -44.8092 125 -41.5721
126 -41.5721 127 -40.4641 128 -40.4641 129 -41.4174 130 -42.7823
E-fermi : -2.4129 XC(G=0): -4.1692 alpha+bet : -3.1975
Fermi energy: -2.4129263903
k-point 1 : 0.0000 0.0000 0.0000
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286 -0.8370 0.00000
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295 0.8104 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193078
Edisp (eV): -9.46141
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 112430.43116111820.37936************ -0.00000 0.00000 240.10621
Hartree121554.51168121326.24504************ -0.00000 -0.00000 215.04518
E(xc) -2502.52105 -2504.83937 -2500.58229 -0.00000 0.00000 0.78502
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n-local -662.42486 -666.67837 -675.93663 -0.00000 0.00000 -2.55359
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.49644 -11.46469 -8.37757 -0.00000 0.00000 0.15593
-------------------------------------------------------------------------------------
Total 11.02501 4.93812 6.88963 0.00000 0.00000 -0.02183
in kB 4.79414 2.14731 2.99590 0.00000 0.00000 -0.00949
external pressure = 3.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 3684.50
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length of vectors
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0.210E+02 -.382E-12 -.590E+02 -.217E+02 -.194E-15 0.566E+02 0.864E+00 0.000E+00 0.257E+01 -.657E-02 0.257E-14 -.479E-01
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0.680E+01 -.110E+02 0.155E+03 -.941E+01 0.125E+02 -.162E+03 0.248E+01 -.165E+01 0.654E+01 -.455E-02 0.673E-02 -.396E-01
0.680E+01 0.110E+02 0.155E+03 -.941E+01 -.125E+02 -.162E+03 0.248E+01 0.165E+01 0.654E+01 -.455E-02 -.673E-02 -.396E-01
-.141E+02 -.159E-13 0.427E+02 0.163E+02 0.144E-14 -.465E+02 -.216E+01 0.000E+00 0.430E+01 -.557E-03 0.294E-13 -.431E-01
0.823E+02 0.623E-12 -.274E+02 -.901E+02 -.128E-14 0.268E+02 0.795E+01 0.000E+00 0.889E+00 -.413E-02 -.661E-15 -.400E-01
-----------------------------------------------------------------------------------------------
-.509E+02 -.166E-10 -.309E+03 -.455E-12 0.392E-13 -.194E-11 0.509E+02 0.000E+00 0.326E+03 0.364E-01 0.120E-11 -.173E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.34467 8.02780 2.73274 -0.154876 0.000000 -0.156028
4.74165 8.02780 5.07197 -0.018977 0.000000 0.205535
5.57873 12.97192 4.92325 -0.074655 -0.068197 0.046261
5.57873 3.08368 4.92325 -0.074655 0.068197 0.046261
0.06343 0.00000 4.99945 0.051152 0.000000 0.313511
3.70384 0.00000 2.72423 -0.011457 0.000000 -0.026419
2.80150 4.98845 2.79240 -0.010305 0.103974 -0.010875
2.80150 11.06715 2.79240 -0.010305 -0.103974 -0.010875
8.98157 11.96010 3.96845 0.058723 0.132862 -0.192725
8.98157 4.09550 3.96845 0.058723 -0.132862 -0.192725
1.24454 11.94790 8.77322 -0.007796 -0.200914 -0.367874
1.24454 4.10770 8.77322 -0.007796 0.200914 -0.367874
8.33275 0.00000 9.00794 0.005608 0.000000 -0.282942
3.53340 8.02780 8.98242 -0.016550 0.000000 -0.397311
6.03658 12.15489 8.84794 -0.144767 -0.032695 -0.538153
6.03658 3.90071 8.84794 -0.144767 0.032695 -0.538153
8.47270 13.34286 7.21064 -0.395074 0.040610 0.708293
8.47270 2.71274 7.21064 -0.395074 -0.040610 0.708293
3.73350 10.75013 7.19743 0.165978 0.020610 0.247899
3.73350 5.30547 7.19743 0.165978 -0.020610 0.247899
9.52385 5.34338 1.11360 -0.183405 -0.263114 0.241031
9.52385 10.71222 1.11360 -0.183405 0.263114 0.241031
4.68864 2.74789 1.21340 -0.012379 -0.148169 -0.441949
4.68864 13.30771 1.21340 -0.012379 0.148169 -0.441949
1.49942 8.02780 5.30302 0.027703 0.000000 -0.377877
7.64259 8.02780 6.64605 -0.012507 0.000000 0.194969
2.78337 14.23750 5.83910 0.068298 0.042368 -0.118050
2.78337 1.81810 5.83910 0.068298 -0.042368 -0.118050
6.89330 0.00000 3.63364 -0.059668 0.000000 -0.026071
0.71494 0.00000 2.26472 0.020606 0.000000 -0.384891
5.69235 6.17882 3.01080 0.057919 -0.108972 -0.078855
5.69235 9.87678 3.01080 0.057919 0.108972 -0.078855
4.44001 11.93192 7.79818 -0.149590 -0.195358 0.155075
4.44001 4.12368 7.79818 -0.149590 0.195358 0.155075
9.18806 12.15563 7.78870 -0.106179 0.135976 0.048344
9.18806 3.89997 7.78870 -0.106179 -0.135976 0.048344
7.06053 13.26057 7.67924 0.127776 0.054496 -0.106513
7.06053 2.79503 7.67924 0.127776 -0.054496 -0.106513
9.06877 14.59536 7.82251 0.025032 -0.104137 -0.018039
9.06877 1.46024 7.82251 0.025032 0.104137 -0.018039
4.32418 9.50518 7.83613 -0.020104 -0.048174 0.140364
4.32418 6.55042 7.83613 -0.020104 0.048174 0.140364
2.30336 10.82711 7.62594 -0.073118 0.063860 0.158129
2.30336 5.22849 7.62594 -0.073118 -0.063860 0.158129
8.53928 13.40768 5.78077 0.231650 0.100724 -0.655559
8.53928 2.64792 5.78077 0.231650 -0.100724 -0.655559
3.85797 10.71144 5.77088 0.124578 -0.002781 -0.423779
3.85797 5.34416 5.77088 0.124578 0.002781 -0.423779
1.71798 8.02780 8.13863 -0.090628 0.000000 0.401812
7.50843 10.84937 4.97302 -0.382961 -0.467224 -0.334443
7.50843 5.20623 4.97302 -0.382961 0.467224 -0.334443
1.94733 13.79422 8.48970 0.418465 -0.138364 0.169233
1.94733 2.26138 8.48970 0.418465 0.138364 0.169233
6.82972 10.29816 8.59385 0.035531 0.346555 0.374674
6.82972 5.75744 8.59385 0.035531 -0.346555 0.374674
0.76877 11.03859 5.22394 0.065526 -0.189725 -0.120578
0.76877 5.01701 5.22394 0.065526 0.189725 -0.120578
2.88268 8.02780 2.33654 -0.786981 0.000000 0.531854
3.90499 3.87193 0.65353 0.182032 -0.003312 -0.126237
3.90499 12.18367 0.65353 0.182032 0.003312 -0.126237
8.70764 4.17685 0.73196 0.048542 0.028726 -0.025191
8.70764 11.87875 0.73196 0.048542 -0.028726 -0.025191
1.32306 5.13938 0.69718 -0.259472 0.185219 -0.071852
1.32306 10.91622 0.69718 -0.259472 -0.185219 -0.071852
8.95945 6.59344 0.58928 0.013597 0.005627 -0.221492
8.95945 9.46216 0.58928 0.013597 -0.005627 -0.221492
4.19889 1.47537 0.61262 0.239689 0.340482 -0.013291
4.19889 14.58023 0.61262 0.239689 -0.340482 -0.013291
6.13684 2.93055 0.89255 -0.277142 -0.048363 0.129621
6.13684 13.12505 0.89255 -0.277142 0.048363 0.129621
9.49081 5.46488 2.66733 0.190587 0.098332 -0.177916
9.49081 10.59072 2.66733 0.190587 -0.098332 -0.177916
4.47833 2.69504 2.70194 -0.091341 -0.071221 0.268403
4.47833 13.36056 2.70194 -0.091341 0.071221 0.268403
5.38725 8.02780 10.05902 -0.239909 0.000000 0.669595
6.48047 0.00000 8.35162 -0.604245 0.000000 0.067708
0.66525 0.00000 9.89292 -0.216788 0.000000 1.502975
0.82244 2.68289 3.51924 -0.179284 0.342928 -0.028754
0.82244 13.37271 3.51924 -0.179284 -0.342928 -0.028754
5.39609 13.67918 9.98097 0.131484 -0.100948 0.299879
5.39609 2.37642 9.98097 0.131484 0.100948 0.299879
0.49172 10.37959 9.84738 0.028248 0.382714 0.139187
0.49172 5.67601 9.84738 0.028248 -0.382714 0.139187
7.53604 2.97646 3.11156 0.240772 0.302104 0.046947
7.53604 13.07914 3.11156 0.240772 -0.302104 0.046947
5.54836 0.00000 6.09907 -0.268392 0.000000 -0.348916
1.60088 8.02780 7.11122 -0.018225 0.000000 -0.000373
0.82772 8.02780 8.53595 0.123449 0.000000 -0.149350
6.83359 10.49253 4.21374 0.260303 0.343466 0.378849
6.83359 5.56307 4.21374 0.260303 -0.343466 0.378849
7.73755 9.99653 5.40555 0.166429 0.181412 0.130482
7.73755 6.05907 5.40555 0.166429 -0.181412 0.130482
2.48061 13.88263 7.56909 -0.180604 -0.079682 0.255767
2.48061 2.17297 7.56909 -0.180604 0.079682 0.255767
1.12791 14.28280 8.22677 -0.252147 0.054264 0.078737
1.12791 1.77280 8.22677 -0.252147 -0.054264 0.078737
7.60351 10.19315 8.00090 0.141351 -0.056046 -0.115620
7.60351 5.86245 8.00090 0.141351 0.056046 -0.115620
6.13027 9.74023 8.16534 -0.201692 -0.049073 -0.041409
6.13027 6.31537 8.16534 -0.201692 0.049073 -0.041409
0.90506 10.06497 5.11080 -0.071903 0.003834 -0.150049
0.90506 5.99063 5.11080 -0.071903 -0.003834 -0.150049
1.19973 11.21772 6.07345 0.074322 0.178552 0.109985
1.19973 4.83788 6.07345 0.074322 -0.178552 0.109985
2.53111 8.02780 3.26452 0.495355 0.000000 -0.607831
3.85530 8.02780 2.34350 0.244378 0.000000 0.152284
5.51389 8.02780 11.03246 -0.218358 0.000000 -0.309600
6.28017 8.02780 9.66862 0.212393 0.000000 -0.287784
6.07293 0.00000 7.30280 0.167387 0.000000 0.065474
0.93126 0.00000 10.84893 -0.482090 0.000000 -0.726405
5.67745 0.00000 8.91160 0.350952 0.000000 -0.146948
1.50209 0.00000 9.40775 0.478476 0.000000 -0.451692
1.55797 2.45179 4.11745 0.180595 -0.037546 0.156747
1.55797 13.60381 4.11745 0.180595 0.037546 0.156747
0.74289 1.93116 2.86137 0.004122 -0.105820 -0.007696
0.74289 14.12444 2.86137 0.004122 0.105820 -0.007696
4.72123 13.80756 10.67231 -0.160665 -0.160087 0.080600
4.72123 2.24804 10.67231 -0.160665 0.160087 0.080600
6.06316 14.40235 10.13285 0.237436 0.159843 0.007125
6.06316 1.65325 10.13285 0.237436 -0.159843 0.007125
9.22740 10.25767 10.28224 -0.094816 0.078149 0.027799
9.22740 5.79793 10.28224 -0.094816 -0.078149 0.027799
1.07243 9.63965 10.15755 0.298985 -0.279563 0.089567
1.07243 6.41595 10.15755 0.298985 0.279563 0.089567
7.49583 1.99738 3.15196 0.054428 -0.174862 -0.049590
7.49583 14.05822 3.15196 0.054428 0.174862 -0.049590
7.17582 3.19071 2.19320 -0.119921 -0.094080 -0.097494
7.17582 12.86489 2.19320 -0.119921 0.094080 -0.097494
6.01610 0.00000 5.14260 0.028165 0.000000 0.480160
4.56948 0.00000 5.98173 0.147870 0.000000 0.184531
-----------------------------------------------------------------------------------
total drift: -0.007549 -0.000000 -0.006658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -659.6608715822 eV
energy without entropy= -659.5775112210 energy(sigma->0) = -659.61919140
d Force = 0.1083342E+00[-0.101E-01, 0.227E+00] d Energy = 0.1085207E+00-0.187E-03
d Force = 0.8275232E+02[ 0.843E+02, 0.812E+02] d Ewald = 0.8275068E+02 0.164E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8908459E-01 (-0.7671332E+01)
number of electron 559.9999886 magnetization
augmentation part 34.5968958 magnetization
free energy = -0.650288509483E+03 energy without entropy= -0.650205818508E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1213045E+01 (-0.1343696E+01)
number of electron 559.9999889 magnetization
augmentation part 34.2529280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1947
0.1947
free energy = -0.651501554686E+03 energy without entropy= -0.651491866402E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.8838275E+00 (-0.6787466E+00)
number of electron 559.9999887 magnetization
augmentation part 34.2953124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2650
0.4290 0.1010
free energy = -0.650617727221E+03 energy without entropy= -0.650589103356E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3059036E-01 (-0.6946060E+00)
number of electron 559.9999886 magnetization
augmentation part 34.9130026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3763
0.8883 0.1567 0.0840
free energy = -0.650648317578E+03 energy without entropy= -0.650616442578E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1731742E+00 (-0.2179867E+00)
number of electron 559.9999886 magnetization
augmentation part 34.3504042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4021
0.9251 0.4720 0.1207 0.0904
free energy = -0.650475143384E+03 energy without entropy= -0.650402122668E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.4495982E-01 (-0.8234527E-01)
number of electron 559.9999886 magnetization
augmentation part 34.6259207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
0.9995 0.8789 0.3775 0.1136 0.0911
free energy = -0.650430183562E+03 energy without entropy= -0.650346947294E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1013086E-01 (-0.6898024E-02)
number of electron 559.9999887 magnetization
augmentation part 34.5099770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
1.8898 0.9822 0.4392 0.4392 0.1139 0.0910
free energy = -0.650420052704E+03 energy without entropy= -0.650334845996E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6897800E-02 (-0.6422722E-02)
number of electron 559.9999886 magnetization
augmentation part 34.5812765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
2.0317 0.9546 0.5609 0.4353 0.4353 0.0911 0.1138
free energy = -0.650426950504E+03 energy without entropy= -0.650343820975E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.7182318E-02 (-0.5765772E-02)
number of electron 559.9999887 magnetization
augmentation part 34.5003892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
2.2031 0.9271 0.9271 0.0911 0.1138 0.4674 0.4326 0.3058
free energy = -0.650419768186E+03 energy without entropy= -0.650334500099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3719321E-04 (-0.7545917E-03)
number of electron 559.9999887 magnetization
augmentation part 34.5060401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
2.2555 0.9714 0.9714 0.6121 0.0911 0.1138 0.3953 0.3953 0.3143
free energy = -0.650419805379E+03 energy without entropy= -0.650334138831E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1428237E-03 (-0.2682624E-03)
number of electron 559.9999887 magnetization
augmentation part 34.5301333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.3078 1.0862 1.0862 0.6027 0.0911 0.1138 0.5047 0.3899 0.3899 0.2803
free energy = -0.650419662555E+03 energy without entropy= -0.650333519405E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.5578491E-04 (-0.6425767E-04)
number of electron 559.9999887 magnetization
augmentation part 34.5301333 magnetization
free energy = -0.650419606770E+03 energy without entropy= -0.650333303051E+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)
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E-fermi : -2.4108 XC(G=0): -4.1833 alpha+bet : -3.1975
Fermi energy: -2.4107643708
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193133
Edisp (eV): -9.44021
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 468.64792 468.64792 468.64792
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Hartree121393.25316121187.31312************ -0.00000 -0.00000 219.14520
E(xc) -2502.74946 -2505.03924 -2500.79212 0.00000 0.00000 0.77074
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n-local -662.72959 -666.51566 -677.45394 0.00000 0.00000 -2.35171
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.48560 -11.40070 -8.35372 0.00000 0.00000 0.13829
-------------------------------------------------------------------------------------
Total 12.92572 9.71442 6.86595 0.00000 0.00000 0.49775
in kB 5.62066 4.22425 2.98561 0.00000 0.00000 0.21644
external pressure = 4.28 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 3684.50
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length of vectors
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-----------------------------------------------------------------------------------------------
-.452E+02 0.655E-10 -.334E+03 0.867E-12 -.860E-13 -.109E-11 0.455E+02 0.000E+00 0.325E+03 -.240E+00 -.173E-11 0.836E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.33980 8.02780 2.70512 -0.183209 0.000000 -0.137471
4.74368 8.02780 5.06337 -0.016871 0.000000 0.223112
5.57474 12.97032 4.90179 -0.064275 -0.072722 0.097300
5.57474 3.08528 4.90179 -0.064275 0.072722 0.097300
0.06690 0.00000 4.99219 0.053895 0.000000 0.349598
3.70447 0.00000 2.70573 -0.012381 0.000000 -0.003482
2.80088 4.99527 2.77234 0.003520 0.088595 0.002858
2.80088 11.06033 2.77234 0.003520 -0.088595 0.002858
8.98186 11.95577 3.96192 0.040386 0.230821 -0.107587
8.98186 4.09983 3.96192 0.040386 -0.230821 -0.107587
1.24401 11.94223 8.76242 -0.046162 -0.216987 -0.400608
1.24401 4.11337 8.76242 -0.046162 0.216987 -0.400608
8.32469 0.00000 9.00912 0.090845 0.000000 -0.365396
3.52768 8.02780 8.97845 0.049016 0.000000 -0.448852
6.03472 12.15628 8.83531 -0.149966 0.083531 -0.575037
6.03472 3.89932 8.83531 -0.149966 -0.083531 -0.575037
8.46981 13.34711 7.20977 -0.245305 -0.008784 0.147297
8.46981 2.70849 7.20977 -0.245305 0.008784 0.147297
3.73623 10.74618 7.19642 -0.040374 0.036673 -0.195324
3.73623 5.30942 7.19642 -0.040374 -0.036673 -0.195324
9.51912 5.34863 1.12150 -0.075980 -0.239006 -0.046639
9.51912 10.70697 1.12150 -0.075980 0.239006 -0.046639
4.68842 2.74649 1.21189 -0.039946 0.038618 -0.024442
4.68842 13.30911 1.21189 -0.039946 -0.038618 -0.024442
1.50414 8.02780 5.31037 0.011459 0.000000 -0.422977
7.63799 8.02780 6.67344 -0.002197 0.000000 0.192280
2.78489 14.23573 5.85361 0.072738 0.058948 -0.179510
2.78489 1.81987 5.85361 0.072738 -0.058948 -0.179510
6.89332 0.00000 3.64473 -0.061717 0.000000 -0.035857
0.71489 0.00000 2.26557 0.024092 0.000000 -0.411911
5.69237 6.17308 3.01288 0.047647 -0.094394 -0.103804
5.69237 9.88252 3.01288 0.047647 0.094394 -0.103804
4.42534 11.92915 7.79885 0.051690 0.059871 0.272800
4.42534 4.12645 7.79885 0.051690 -0.059871 0.272800
9.17267 12.15302 7.78786 -0.030211 0.066501 0.122070
9.17267 3.90258 7.78786 -0.030211 -0.066501 0.122070
7.05776 13.28175 7.67035 -0.053630 -0.038144 -0.027886
7.05776 2.77385 7.67035 -0.053630 0.038144 -0.027886
9.07754 14.58902 7.82241 0.043801 0.109193 0.112268
9.07754 1.46658 7.82241 0.043801 -0.109193 0.112268
4.33468 9.51326 7.83634 0.029897 -0.343637 0.245394
4.33468 6.54234 7.83634 0.029897 0.343637 0.245394
2.30389 10.80959 7.62493 -0.078038 0.083132 0.111566
2.30389 5.24601 7.62493 -0.078038 -0.083132 0.111566
8.54893 13.41258 5.77315 0.166230 0.074328 -0.240303
8.54893 2.64302 5.77315 0.166230 -0.074328 -0.240303
3.86535 10.70930 5.76435 0.073381 -0.001166 -0.089539
3.86535 5.34630 5.76435 0.073381 0.001166 -0.089539
1.71575 8.02780 8.13428 -0.003411 0.000000 0.416335
7.50941 10.84992 4.97359 -0.301221 -0.371818 -0.241201
7.50941 5.20568 4.97359 -0.301221 0.371818 -0.241201
1.95141 13.78543 8.49403 0.117126 0.006190 0.251863
1.95141 2.27017 8.49403 0.117126 -0.006190 0.251863
6.82908 10.31104 8.59644 0.073732 0.153534 0.170808
6.82908 5.74456 8.59644 0.073732 -0.153534 0.170808
0.76634 11.03735 5.22001 0.082230 -0.079426 -0.038276
0.76634 5.01825 5.22001 0.082230 0.079426 -0.038276
2.87550 8.02780 2.34165 -0.298359 0.000000 0.088544
3.91258 3.87379 0.65248 0.150667 0.029108 -0.111148
3.91258 12.18181 0.65248 0.150667 -0.029108 -0.111148
8.71356 4.18337 0.73763 -0.157112 -0.207489 0.036456
8.71356 11.87223 0.73763 -0.157112 0.207489 0.036456
1.31031 5.14590 0.68630 -0.059905 0.180025 0.055856
1.31031 10.90970 0.68630 -0.059905 -0.180025 0.055856
8.95765 6.58684 0.57205 -0.060853 0.143622 -0.027559
8.95765 9.46876 0.57205 -0.060853 -0.143622 -0.027559
4.20459 1.48189 0.61240 0.141698 0.097317 -0.119577
4.20459 14.57371 0.61240 0.141698 -0.097317 -0.119577
6.13600 2.93005 0.90465 -0.147135 -0.027478 0.110576
6.13600 13.12555 0.90465 -0.147135 0.027478 0.110576
9.49351 5.47169 2.67571 0.185717 0.217162 -0.364448
9.49351 10.58391 2.67571 0.185717 -0.217162 -0.364448
4.46975 2.69228 2.70930 -0.077842 -0.052231 -0.083112
4.46975 13.36332 2.70930 -0.077842 0.052231 -0.083112
5.37906 8.02780 10.06655 -0.088362 0.000000 0.192071
6.47624 0.00000 8.35093 -0.335327 0.000000 -0.081182
0.66062 0.00000 9.90977 -0.021106 0.000000 0.458006
0.81935 2.68369 3.52106 -0.016016 0.231514 0.015127
0.81935 13.37191 3.52106 -0.016016 -0.231514 0.015127
5.41620 13.66569 10.00180 0.031569 -0.093372 0.378348
5.41620 2.38991 10.00180 0.031569 0.093372 0.378348
0.50539 10.39464 9.86776 0.050731 0.210087 0.235712
0.50539 5.66096 9.86776 0.050731 -0.210087 0.235712
7.54057 2.97950 3.10643 0.171103 0.063725 -0.037691
7.54057 13.07610 3.10643 0.171103 -0.063725 -0.037691
5.54612 0.00000 6.10531 -0.164375 0.000000 -0.272947
1.59389 8.02780 7.10715 0.015324 0.000000 -0.036347
0.82758 8.02780 8.52994 0.010542 0.000000 -0.075091
6.83420 10.50040 4.22312 0.206401 0.265389 0.306575
6.83420 5.55520 4.22312 0.206401 -0.265389 0.306575
7.74610 10.00124 5.40755 0.150805 0.145610 0.124517
7.74610 6.05436 5.40755 0.150805 -0.145610 0.124517
2.47767 13.88500 7.57624 -0.101134 -0.097088 0.157846
2.47767 2.17060 7.57624 -0.101134 0.097088 0.157846
1.12602 14.28079 8.23802 -0.059830 -0.080086 0.130789
1.12602 1.77481 8.23802 -0.059830 0.080086 0.130789
7.60604 10.18937 8.00322 -0.004896 -0.017851 0.004065
7.60604 5.86623 8.00322 -0.004896 0.017851 0.004065
6.12850 9.74143 8.17333 -0.089153 0.070786 0.037299
6.12850 6.31417 8.17333 -0.089153 -0.070786 0.037299
0.90263 10.06618 5.10505 -0.039168 -0.072024 -0.130942
0.90263 5.98942 5.10505 -0.039168 0.072024 -0.130942
1.19983 11.22164 6.06907 0.043116 0.131953 0.022829
1.19983 4.83396 6.06907 0.043116 -0.131953 0.022829
2.53859 8.02780 3.26305 0.305058 0.000000 -0.156078
3.85424 8.02780 2.33959 -0.045422 0.000000 0.136819
5.50618 8.02780 11.03299 -0.142076 0.000000 -0.008682
6.27305 8.02780 9.66428 -0.022233 0.000000 -0.135943
6.06050 0.00000 7.28909 0.172762 0.000000 0.077772
0.91933 0.00000 10.85120 -0.244695 0.000000 -0.064878
5.67999 0.00000 8.90886 0.086194 0.000000 0.026889
1.50216 0.00000 9.41005 0.016063 0.000000 -0.112167
1.55996 2.45113 4.11787 0.063774 0.027835 0.080477
1.55996 13.60447 4.11787 0.063774 -0.027835 0.080477
0.74571 1.92960 2.86308 -0.018619 -0.058172 0.010412
0.74571 14.12600 2.86308 -0.018619 0.058172 0.010412
4.71867 13.80027 10.67422 -0.022710 -0.166368 -0.040780
4.71867 2.25533 10.67422 -0.022710 0.166368 -0.040780
6.06436 14.40942 10.13827 0.195999 0.113711 0.007643
6.06436 1.64618 10.13827 0.195999 -0.113711 0.007643
9.23014 10.26368 10.28208 -0.006765 0.087536 -0.017184
9.23014 5.79192 10.28208 -0.006765 -0.087536 -0.017184
1.07534 9.63187 10.15924 0.174436 -0.107058 0.020722
1.07534 6.42373 10.15924 0.174436 0.107058 0.020722
7.49747 1.99562 3.14631 0.084554 0.040779 -0.021514
7.49747 14.05998 3.14631 0.084554 -0.040779 -0.021514
7.16829 3.18602 2.18701 -0.092315 -0.078692 -0.027709
7.16829 12.86958 2.18701 -0.092315 0.078692 -0.027709
6.02475 0.00000 5.15473 0.015407 0.000000 0.414660
4.56953 0.00000 5.98782 0.042311 0.000000 0.157873
-----------------------------------------------------------------------------------
total drift: 0.006565 0.000000 -0.019136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -659.8598128195 eV
energy without entropy= -659.7735091003 energy(sigma->0) = -659.81666096
d Force = 0.1981069E+00[ 0.126E+00, 0.270E+00] d Energy = 0.1989412E+00-0.834E-03
d Force = 0.1368534E+03[ 0.138E+03, 0.136E+03] d Ewald = 0.1368545E+03-0.115E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.198941 1 .order -0.198107 -0.269894 -0.126320
(g-gl).g = 0.105E+01 g.g = 0.968E+00 gl.gl = 0.100E+01
g(Force) = 0.968E+00 g(Stress)= 0.000E+00 ortho =-0.250E-01
gamma = 1.04716
trial = 0.28642
opt step = 0.52333 (harmonic = 0.53842) maximal distance =0.05004552
next E = -659.912526 (d E = -0.25165)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1918887E-01 (-0.5252074E+01)
number of electron 559.9999861 magnetization
augmentation part 34.5695649 magnetization
free energy = -0.650400473683E+03 energy without entropy= -0.650315320139E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.9208423E+00 (-0.9682396E+00)
number of electron 559.9999864 magnetization
augmentation part 34.2626974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1633
0.1633
free energy = -0.651321315950E+03 energy without entropy= -0.651306794078E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.7757936E+00 (-0.4591295E+00)
number of electron 559.9999859 magnetization
augmentation part 34.4455993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3323
0.5624 0.1023
free energy = -0.650545522346E+03 energy without entropy= -0.650478322395E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2410061E+00 (-0.4390459E+00)
number of electron 559.9999864 magnetization
augmentation part 34.9108251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3713
0.8867 0.1348 0.0926
free energy = -0.650786528460E+03 energy without entropy= -0.650754880546E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2761933E+00 (-0.8659947E-01)
number of electron 559.9999862 magnetization
augmentation part 34.4843320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4412
0.9204 0.6256 0.1093 0.1093
free energy = -0.650510335208E+03 energy without entropy= -0.650424993272E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.9702447E-02 (-0.3428533E-01)
number of electron 559.9999861 magnetization
augmentation part 34.6239072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5309
1.0092 1.0092 0.4221 0.1071 0.1071
free energy = -0.650500632762E+03 energy without entropy= -0.650416786614E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.6421290E-02 (-0.1097126E-01)
number of electron 559.9999861 magnetization
augmentation part 34.4829178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
1.7266 0.9791 0.4390 0.4390 0.1071 0.1071
free energy = -0.650494211472E+03 energy without entropy= -0.650409280147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3974302E-03 (-0.5904654E-02)
number of electron 559.9999861 magnetization
augmentation part 34.5195311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
2.0182 0.9589 0.4863 0.4863 0.1070 0.1070 0.2876
free energy = -0.650493814041E+03 energy without entropy= -0.650408536954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2630853E-02 (-0.2504326E-02)
number of electron 559.9999861 magnetization
augmentation part 34.5333878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
2.0570 0.8674 0.5649 0.5150 0.5150 0.1070 0.1070 0.2608
free energy = -0.650491183189E+03 energy without entropy= -0.650403997049E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4361508E-03 (-0.5874135E-03)
number of electron 559.9999861 magnetization
augmentation part 34.5135760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
2.1559 0.9807 0.9807 0.4736 0.4736 0.1070 0.1070 0.3408 0.2428
free energy = -0.650490747038E+03 energy without entropy= -0.650402791495E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1333241E-04 (-0.5714928E-04)
number of electron 559.9999861 magnetization
augmentation part 34.5135760 magnetization
free energy = -0.650490760370E+03 energy without entropy= -0.650402750249E+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 -37.6064 2 -38.8304 3 -38.5214 4 -38.5214 5 -38.9371
6 -37.3858 7 -37.4623 8 -37.4623 9 -42.1720 10 -42.1720
11 -45.2924 12 -45.2924 13 -45.0652 14 -45.1519 15 -45.4327
16 -45.4327 17-100.3488 18-100.3488 19-100.1471 20-100.1471
21 -96.5292 22 -96.5292 23 -96.3934 24 -96.3934 25 -97.6757
26 -97.5885 27 -97.4087 28 -97.4087 29 -97.0026 30 -95.6230
31 -95.9460 32 -95.9460 33 -79.9401 34 -79.9401 35 -80.1135
36 -80.1135 37 -80.0403 38 -80.0403 39 -80.1648 40 -80.1648
41 -80.0334 42 -80.0334 43 -79.9832 44 -79.9832 45 -79.5205
46 -79.5205 47 -79.1978 48 -79.1978 49 -80.0172 50 -78.3722
51 -78.3722 52 -80.1168 53 -80.1168 54 -81.2089 55 -81.2089
56 -79.0123 57 -79.0123 58 -77.3789 59 -76.3773 60 -76.3773
61 -76.4110 62 -76.4110 63 -76.4564 64 -76.4564 65 -76.4490
66 -76.4490 67 -76.3532 68 -76.3532 69 -76.4947 70 -76.4947
71 -76.6573 72 -76.6573 73 -76.1382 74 -76.1382 75 -81.6697
76 -79.5551 77 -81.6328 78 -78.2642 79 -78.2642 80 -81.8421
81 -81.8421 82 -81.7205 83 -81.7205 84 -77.7663 85 -77.7663
86 -79.3180 87 -42.3873 88 -44.1410 89 -40.6899 90 -40.6899
91 -42.3404 92 -42.3404 93 -42.3022 94 -42.3022 95 -43.6869
96 -43.6869 97 -44.4637 98 -44.4637 99 -44.2341 100 -44.2341
101 -42.4592 102 -42.4592 103 -43.0000 104 -43.0000 105 -41.6448
106 -41.1695 107 -45.4741 108 -45.1781 109 -41.3922 110 -45.5462
111 -44.0592 112 -45.1123 113 -42.0602 114 -42.0602 115 -41.1799
116 -41.1799 117 -45.4472 118 -45.4472 119 -44.8035 120 -44.8035
121 -45.3532 122 -45.3532 123 -44.6276 124 -44.6276 125 -41.4367
126 -41.4367 127 -40.3282 128 -40.3282 129 -41.4875 130 -42.9052
E-fermi : -2.4094 XC(G=0): -4.1923 alpha+bet : -3.1975
Fermi energy: -2.4094440761
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -31.5763 2.00000
3 -31.2699 2.00000
4 -31.2698 2.00000
5 -30.3433 2.00000
6 -30.2072 2.00000
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120 -11.6215 2.00000
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174 -8.2228 2.00000
175 -8.1978 2.00000
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261 -3.8404 2.00000
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269 -2.8730 2.00000
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271 -2.7633 2.00000
272 -2.7440 2.00000
273 -2.7209 2.00000
274 -2.5901 2.00000
275 -2.5806 2.00000
276 -2.5801 2.00000
277 -2.5408 1.99980
278 -2.5356 1.99964
279 -2.4640 1.87687
280 -2.4035 0.86690
281 -2.3931 0.64312
282 -2.3360 0.03784
283 -1.7404 0.00000
284 -0.9975 0.00000
285 -0.8173 0.00000
286 -0.7878 0.00000
287 -0.4570 0.00000
288 -0.3475 0.00000
289 -0.1748 0.00000
290 -0.1549 0.00000
291 0.0478 0.00000
292 0.2272 0.00000
293 0.3956 0.00000
294 0.7231 0.00000
295 0.8474 0.00000
296 0.9876 0.00000
297 1.0264 0.00000
298 1.2072 0.00000
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300 1.3929 0.00000
301 1.6576 0.00000
302 1.7228 0.00000
303 1.8578 0.00000
304 1.9179 0.00000
305 1.9290 0.00000
306 1.9748 0.00000
307 2.0083 0.00000
308 2.0891 0.00000
309 2.2526 0.00000
310 2.3484 0.00000
311 2.4274 0.00000
312 2.4861 0.00000
313 2.5479 0.00000
314 2.6158 0.00000
315 2.6244 0.00000
316 2.6576 0.00000
317 2.6943 0.00000
318 2.8000 0.00000
319 2.8025 0.00000
320 2.8538 0.00000
321 2.9007 0.00000
322 2.9743 0.00000
323 2.9758 0.00000
324 3.0109 0.00000
325 3.0233 0.00000
326 3.0937 0.00000
327 3.1177 0.00000
328 3.1696 0.00000
329 3.2052 0.00000
330 3.2302 0.00000
331 3.2828 0.00000
332 3.3476 0.00000
333 3.3591 0.00000
334 3.3814 0.00000
335 3.3933 0.00000
336 3.4165 0.00000
337 3.4433 0.00000
338 3.4702 0.00000
339 3.5737 0.00000
340 3.6073 0.00000
341 3.6084 0.00000
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343 3.7112 0.00000
344 3.7430 0.00000
345 3.7913 0.00000
346 3.8278 0.00000
347 3.8977 0.00000
348 3.9049 0.00000
349 3.9413 0.00000
350 3.9859 0.00000
351 4.0347 0.00000
352 4.0411 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6785 2.00000
2 -31.5763 2.00000
3 -31.2699 2.00000
4 -31.2698 2.00000
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Number of pair interactions contributing to vdW energy: 1193171
Edisp (eV): -9.42274
FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 468.64792 468.64792 468.64792
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Total 12.97122 11.95674 5.53260 0.00000 0.00000 1.07433
in kB 5.64044 5.19930 2.40581 0.00000 0.00000 0.46717
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 700.00
volume of cell : 3684.50
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-----------------------------------------------------------------------------------------------
-.410E+02 -.128E-10 -.329E+03 0.625E-12 0.253E-12 0.715E-11 0.409E+02 0.000E+00 0.324E+03 0.974E-01 0.338E-11 0.575E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.33576 8.02780 2.68227 -0.208177 0.000000 -0.119494
4.74536 8.02780 5.05626 -0.015650 0.000000 0.238877
5.57143 12.96899 4.88404 -0.053900 -0.076598 0.145534
5.57143 3.08661 4.88404 -0.053900 0.076598 0.145534
0.06977 0.00000 4.98618 0.056089 0.000000 0.380377
3.70499 0.00000 2.69042 -0.017084 0.000000 0.030583
2.80037 5.00091 2.75575 0.013279 0.080315 0.024987
2.80037 11.05469 2.75575 0.013279 -0.080315 0.024987
8.98210 11.95219 3.95651 0.024005 0.315056 -0.037037
8.98210 4.10341 3.95651 0.024005 -0.315056 -0.037037
1.24358 11.93754 8.75349 -0.075057 -0.233829 -0.418398
1.24358 4.11806 8.75349 -0.075057 0.233829 -0.418398
8.31802 0.00000 9.01011 0.145216 0.000000 -0.406942
3.52296 8.02780 8.97516 0.076363 0.000000 -0.450379
6.03319 12.15742 8.82485 -0.156625 0.184976 -0.595396
6.03319 3.89818 8.82485 -0.156625 -0.184976 -0.595396
8.46741 13.35062 7.20906 -0.118476 -0.053237 -0.302168
8.46741 2.70498 7.20906 -0.118476 0.053237 -0.302168
3.73849 10.74291 7.19558 -0.215217 0.050103 -0.557051
3.73849 5.31269 7.19558 -0.215217 -0.050103 -0.557051
9.51521 5.35297 1.12804 0.004276 -0.200301 -0.271710
9.51521 10.70263 1.12804 0.004276 0.200301 -0.271710
4.68823 2.74533 1.21064 -0.066729 0.200723 0.369562
4.68823 13.31027 1.21064 -0.066729 -0.200723 0.369562
1.50805 8.02780 5.31644 -0.001275 0.000000 -0.466221
7.63419 8.02780 6.69610 0.006417 0.000000 0.192550
2.78615 14.23426 5.86561 0.077763 0.072985 -0.229650
2.78615 1.82134 5.86561 0.077763 -0.072985 -0.229650
6.89334 0.00000 3.65390 -0.064312 0.000000 -0.044129
0.71486 0.00000 2.26627 0.027537 0.000000 -0.435634
5.69239 6.16833 3.01459 0.040605 -0.082579 -0.123920
5.69239 9.88727 3.01459 0.040605 0.082579 -0.123920
4.41320 11.92687 7.79941 0.214136 0.272730 0.369261
4.41320 4.12873 7.79941 0.214136 -0.272730 0.369261
9.15994 12.15086 7.78717 0.024431 0.015700 0.176722
9.15994 3.90474 7.78717 0.024431 -0.015700 0.176722
7.05546 13.29928 7.66300 -0.194788 -0.108782 0.031836
7.05546 2.75632 7.66300 -0.194788 0.108782 0.031836
9.08479 14.58378 7.82232 0.059609 0.277964 0.216603
9.08479 1.47182 7.82232 0.059609 -0.277964 0.216603
4.34337 9.51994 7.83651 0.078128 -0.585918 0.330072
4.34337 6.53566 7.83651 0.078128 0.585918 0.330072
2.30433 10.79511 7.62410 -0.077288 0.097780 0.070904
2.30433 5.26049 7.62410 -0.077288 -0.097780 0.070904
8.55691 13.41663 5.76685 0.109641 0.052815 0.090221
8.55691 2.63897 5.76685 0.109641 -0.052815 0.090221
3.87144 10.70753 5.75894 0.031846 -0.001188 0.177258
3.87144 5.34807 5.75894 0.031846 0.001188 0.177258
1.71391 8.02780 8.13068 0.062990 0.000000 0.403240
7.51023 10.85037 4.97407 -0.225750 -0.291223 -0.156931
7.51023 5.20523 4.97407 -0.225750 0.291223 -0.156931
1.95478 13.77816 8.49762 -0.125522 0.121693 0.324595
1.95478 2.27744 8.49762 -0.125522 -0.121693 0.324595
6.82855 10.32170 8.59858 0.111334 -0.014588 0.002225
6.82855 5.73390 8.59858 0.111334 0.014588 0.002225
0.76434 11.03633 5.21676 0.095672 0.012703 0.030232
0.76434 5.01927 5.21676 0.095672 -0.012703 0.030232
2.86957 8.02780 2.34588 0.098007 0.000000 -0.310338
3.91886 3.87534 0.65161 0.102687 0.093615 -0.134624
3.91886 12.18026 0.65161 0.102687 -0.093615 -0.134624
8.71846 4.18875 0.74232 -0.337232 -0.423048 0.081605
8.71846 11.86685 0.74232 -0.337232 0.423048 0.081605
1.29977 5.15130 0.67731 0.127785 0.173361 0.146955
1.29977 10.90430 0.67731 0.127785 -0.173361 0.146955
8.95617 6.58139 0.55779 -0.120689 0.259284 0.130346
8.95617 9.47421 0.55779 -0.120689 -0.259284 0.130346
4.20931 1.48729 0.61221 0.043271 -0.156400 -0.250014
4.20931 14.56831 0.61221 0.043271 0.156400 -0.250014
6.13531 2.92964 0.91466 -0.003797 -0.004346 0.061277
6.13531 13.12596 0.91466 -0.003797 0.004346 0.061277
9.49574 5.47731 2.68265 0.180692 0.316193 -0.517503
9.49574 10.57829 2.68265 0.180692 -0.316193 -0.517503
4.46266 2.69001 2.71539 -0.072735 -0.038285 -0.360090
4.46266 13.36559 2.71539 -0.072735 0.038285 -0.360090
5.37228 8.02780 10.07277 0.035443 0.000000 -0.218358
6.47274 0.00000 8.35036 -0.107841 0.000000 -0.205163
0.65679 0.00000 9.92372 0.097532 0.000000 -0.456557
0.81679 2.68436 3.52256 0.117773 0.140457 0.049033
0.81679 13.37124 3.52256 0.117773 -0.140457 0.049033
5.43283 13.65454 10.01902 -0.064886 -0.065675 0.459532
5.43283 2.40106 10.01902 -0.064886 0.065675 0.459532
0.51670 10.40708 9.88462 0.045877 0.059825 0.316950
0.51670 5.64852 9.88462 0.045877 -0.059825 0.316950
7.54432 2.98202 3.10218 0.113580 -0.128016 -0.106262
7.54432 13.07358 3.10218 0.113580 0.128016 -0.106262
5.54427 0.00000 6.11046 -0.082491 0.000000 -0.218412
1.58811 8.02780 7.10378 0.042768 0.000000 -0.058976
0.82745 8.02780 8.52497 -0.079015 0.000000 -0.004746
6.83470 10.50690 4.23088 0.154636 0.197502 0.240308
6.83470 5.54870 4.23088 0.154636 -0.197502 0.240308
7.75317 10.00513 5.40921 0.137430 0.117988 0.117749
7.75317 6.05047 5.40921 0.137430 -0.117988 0.117749
2.47524 13.88696 7.58216 -0.035722 -0.109395 0.076018
2.47524 2.16864 7.58216 -0.035722 0.109395 0.076018
1.12446 14.27912 8.24732 0.094039 -0.189709 0.168726
1.12446 1.77648 8.24732 0.094039 0.189709 0.168726
7.60813 10.18625 8.00514 -0.127945 0.018862 0.104098
7.60813 5.86935 8.00514 -0.127945 -0.018862 0.104098
6.12704 9.74242 8.17994 0.002074 0.172357 0.099420
6.12704 6.31318 8.17994 0.002074 -0.172357 0.099420
0.90062 10.06718 5.10029 -0.011352 -0.135894 -0.115835
0.90062 5.98842 5.10029 -0.011352 0.135894 -0.115835
1.19991 11.22489 6.06544 0.017230 0.093220 -0.049812
1.19991 4.83071 6.06544 0.017230 -0.093220 -0.049812
2.54478 8.02780 3.26184 0.145898 0.000000 0.246024
3.85337 8.02780 2.33635 -0.277483 0.000000 0.127206
5.49980 8.02780 11.03343 -0.080555 0.000000 0.254937
6.26716 8.02780 9.66068 -0.204417 0.000000 -0.009712
6.05022 0.00000 7.27774 0.174829 0.000000 0.081506
0.90947 0.00000 10.85308 -0.034406 0.000000 0.549824
5.68208 0.00000 8.90659 -0.135449 0.000000 0.182477
1.50222 0.00000 9.41195 -0.332068 0.000000 0.159038
1.56160 2.45059 4.11822 -0.031543 0.081452 0.018535
1.56160 13.60501 4.11822 -0.031543 -0.081452 0.018535
0.74805 1.92832 2.86450 -0.037638 -0.018549 0.025300
0.74805 14.12728 2.86450 -0.037638 0.018549 0.025300
4.71655 13.79424 10.67579 0.110836 -0.177177 -0.152638
4.71655 2.26136 10.67579 0.110836 0.177177 -0.152638
6.06535 14.41527 10.14276 0.160425 0.068607 0.006975
6.06535 1.64033 10.14276 0.160425 -0.068607 0.006975
9.23240 10.26866 10.28194 0.081273 0.100808 -0.059167
9.23240 5.78694 10.28194 0.081273 -0.100808 -0.059167
1.07774 9.62543 10.16063 0.089061 0.030269 -0.028094
1.07774 6.43017 10.16063 0.089061 -0.030269 -0.028094
7.49883 1.99416 3.14164 0.110500 0.213618 0.001712
7.49883 14.06144 3.14164 0.110500 -0.213618 0.001712
7.16206 3.18215 2.18189 -0.065637 -0.064683 0.033772
7.16206 12.87345 2.18189 -0.065637 0.064683 0.033772
6.03190 0.00000 5.16476 0.005741 0.000000 0.358613
4.56956 0.00000 5.99286 -0.045348 0.000000 0.135755
-----------------------------------------------------------------------------------
total drift: -0.006902 -0.000000 0.000858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -659.9134970877 eV
energy without entropy= -659.8254869668 energy(sigma->0) = -659.86949203
d Force = 0.5351417E-01[ 0.255E-02, 0.104E+00] d Energy = 0.5368427E-01-0.170E-03
d Force = 0.1147249E+03[ 0.115E+03, 0.114E+03] d Ewald = 0.1147259E+03-0.957E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.9898131E-01 (-0.4213902E+01)
number of electron 559.9999850 magnetization
augmentation part 34.5472165 magnetization
free energy = -0.650589728348E+03 energy without entropy= -0.650502122506E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2816108E+00 (-0.2638284E+00)
number of electron 559.9999851 magnetization
augmentation part 34.2784464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1140
0.1140
free energy = -0.650871339112E+03 energy without entropy= -0.650832781160E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1574274E+00 (-0.3479512E+00)
number of electron 559.9999848 magnetization
augmentation part 34.5577039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
0.6714 0.0642
free energy = -0.650713911757E+03 energy without entropy= -0.650643249140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1429893E+00 (-0.2212359E+00)
number of electron 559.9999854 magnetization
augmentation part 34.8945199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3341
0.8382 0.0964 0.0677
free energy = -0.650856901030E+03 energy without entropy= -0.650824781297E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1926063E+00 (-0.7224814E-01)
number of electron 559.9999850 magnetization
augmentation part 34.5273576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4548
0.8274 0.8274 0.0670 0.0975
free energy = -0.650664294727E+03 energy without entropy= -0.650578369276E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5859842E-02 (-0.2111743E-01)
number of electron 559.9999850 magnetization
augmentation part 34.5445781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
1.4081 1.0391 0.2967 0.0670 0.0967
free energy = -0.650670154569E+03 energy without entropy= -0.650587800299E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5565175E-02 (-0.1647266E-01)
number of electron 559.9999849 magnetization
augmentation part 34.4827138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
2.0523 1.0285 0.4776 0.0670 0.0963 0.2447
free energy = -0.650664589394E+03 energy without entropy= -0.650578849797E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2488770E-02 (-0.1943014E-02)
number of electron 559.9999850 magnetization
augmentation part 34.4861856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.2304 1.0020 0.6587 0.4007 0.0670 0.0964 0.2414
free energy = -0.650662100623E+03 energy without entropy= -0.650574545137E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.8435442E-03 (-0.5992439E-03)
number of electron 559.9999850 magnetization
augmentation part 34.5264522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.3891 0.9639 0.9639 0.4705 0.0670 0.0964 0.2374 0.3220
free energy = -0.650661257079E+03 energy without entropy= -0.650573338924E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9556361E-04 (-0.1014969E-03)
number of electron 559.9999850 magnetization
augmentation part 34.5277689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
2.4461 1.1632 1.1632 0.8264 0.0670 0.0964 0.4940 0.2380 0.3515
free energy = -0.650661161516E+03 energy without entropy= -0.650573186972E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1819679E-04 (-0.2415517E-04)
number of electron 559.9999850 magnetization
augmentation part 34.5277689 magnetization
free energy = -0.650661143319E+03 energy without entropy= -0.650573291053E+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 -37.5976 2 -38.8790 3 -38.5598 4 -38.5598 5 -38.9648
6 -37.3787 7 -37.4744 8 -37.4744 9 -42.2287 10 -42.2287
11 -45.2904 12 -45.2904 13 -45.0453 14 -45.1273 15 -45.4118
16 -45.4118 17-100.3883 18-100.3883 19-100.2166 20-100.2166
21 -96.5247 22 -96.5247 23 -96.3868 24 -96.3868 25 -97.7405
26 -97.6238 27 -97.4363 28 -97.4363 29 -97.0050 30 -95.6459
31 -95.9425 32 -95.9425 33 -79.9527 34 -79.9527 35 -80.1345
36 -80.1345 37 -80.0951 38 -80.0951 39 -80.1491 40 -80.1491
41 -80.0151 42 -80.0151 43 -80.0476 44 -80.0476 45 -79.5944
46 -79.5944 47 -79.3737 48 -79.3737 49 -80.0405 50 -78.4732
51 -78.4732 52 -80.1190 53 -80.1190 54 -81.2038 55 -81.2038
56 -79.0705 57 -79.0705 58 -77.4155 59 -76.3494 60 -76.3494
61 -76.3940 62 -76.3940 63 -76.4364 64 -76.4364 65 -76.4244
66 -76.4244 67 -76.3233 68 -76.3233 69 -76.4903 70 -76.4903
71 -76.6980 72 -76.6980 73 -76.1682 74 -76.1682 75 -81.6460
76 -79.5327 77 -81.6066 78 -78.2974 79 -78.2974 80 -81.8051
81 -81.8051 82 -81.6974 83 -81.6974 84 -77.7787 85 -77.7787
86 -79.3953 87 -42.3535 88 -44.1903 89 -40.9010 90 -40.9010
91 -42.4589 92 -42.4589 93 -42.3115 94 -42.3115 95 -43.6845
96 -43.6845 97 -44.4738 98 -44.4738 99 -44.1986 100 -44.1986
101 -42.5038 102 -42.5038 103 -43.0693 104 -43.0693 105 -41.6754
106 -41.2167 107 -45.4245 108 -45.1700 109 -41.3994 110 -45.4711
111 -44.0527 112 -45.1302 113 -42.0876 114 -42.0876 115 -41.1719
116 -41.1719 117 -45.4835 118 -45.4835 119 -44.7195 120 -44.7195
121 -45.3433 122 -45.3433 123 -44.5592 124 -44.5592 125 -41.4762
126 -41.4762 127 -40.3000 128 -40.3000 129 -41.5980 130 -42.9979
E-fermi : -2.3913 XC(G=0): -4.2122 alpha+bet : -3.1975
Fermi energy: -2.3913237284
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7055 2.00000
2 -31.6246 2.00000
3 -31.3089 2.00000
4 -31.3088 2.00000
5 -30.3361 2.00000
6 -30.2199 2.00000
7 -30.2198 2.00000
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11 -28.6766 2.00000
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18 -26.1301 2.00000
19 -25.7542 2.00000
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21 -25.1409 2.00000
22 -25.1395 2.00000
23 -24.9700 2.00000
24 -24.9692 2.00000
25 -24.8383 2.00000
26 -24.8291 2.00000
27 -24.6846 2.00000
28 -24.6830 2.00000
29 -24.6512 2.00000
30 -24.6276 2.00000
31 -24.6186 2.00000
32 -24.5542 2.00000
33 -24.5244 2.00000
34 -24.4977 2.00000
35 -24.4941 2.00000
36 -24.4210 2.00000
37 -24.3931 2.00000
38 -24.3823 2.00000
39 -24.3471 2.00000
40 -24.3121 2.00000
41 -23.7973 2.00000
42 -23.7940 2.00000
43 -23.4995 2.00000
44 -23.0626 2.00000
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100 -13.7211 2.00000
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105 -13.3575 2.00000
106 -13.3094 2.00000
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116 -12.0385 2.00000
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120 -11.7305 2.00000
121 -11.6808 2.00000
122 -11.4983 2.00000
123 -11.4533 2.00000
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125 -11.4200 2.00000
126 -11.2848 2.00000
127 -11.2707 2.00000
128 -11.0785 2.00000
129 -11.0604 2.00000
130 -11.0598 2.00000
131 -11.0318 2.00000
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133 -10.8681 2.00000
134 -10.7807 2.00000
135 -10.7172 2.00000
136 -10.7088 2.00000
137 -10.6544 2.00000
138 -10.5646 2.00000
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144 -10.1787 2.00000
145 -10.1781 2.00000
146 -10.1131 2.00000
147 -9.8283 2.00000
148 -9.7733 2.00000
149 -9.3884 2.00000
150 -9.3568 2.00000
151 -9.2581 2.00000
152 -9.2030 2.00000
153 -9.0823 2.00000
154 -8.9833 2.00000
155 -8.9357 2.00000
156 -8.8652 2.00000
157 -8.8422 2.00000
158 -8.7876 2.00000
159 -8.7063 2.00000
160 -8.6746 2.00000
161 -8.6067 2.00000
162 -8.5755 2.00000
163 -8.5608 2.00000
164 -8.5419 2.00000
165 -8.5251 2.00000
166 -8.4886 2.00000
167 -8.4240 2.00000
168 -8.3948 2.00000
169 -8.3906 2.00000
170 -8.3399 2.00000
171 -8.3121 2.00000
172 -8.3074 2.00000
173 -8.2611 2.00000
174 -8.2544 2.00000
175 -8.2221 2.00000
176 -8.2151 2.00000
177 -8.1889 2.00000
178 -8.1380 2.00000
179 -8.0945 2.00000
180 -8.0394 2.00000
181 -7.9793 2.00000
182 -7.9751 2.00000
183 -7.9613 2.00000
184 -7.8402 2.00000
185 -7.8085 2.00000
186 -7.7716 2.00000
187 -7.7667 2.00000
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190 -7.7168 2.00000
191 -7.6263 2.00000
192 -7.5189 2.00000
193 -7.5177 2.00000
194 -7.4931 2.00000
195 -7.4505 2.00000
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197 -7.3780 2.00000
198 -7.3442 2.00000
199 -7.3417 2.00000
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202 -6.8700 2.00000
203 -6.6729 2.00000
204 -6.5492 2.00000
205 -6.4440 2.00000
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208 -6.3933 2.00000
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215 -6.1195 2.00000
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220 -5.6103 2.00000
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235 -4.9970 2.00000
236 -4.9871 2.00000
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238 -4.9160 2.00000
239 -4.8857 2.00000
240 -4.8297 2.00000
241 -4.7564 2.00000
242 -4.7243 2.00000
243 -4.6943 2.00000
244 -4.6655 2.00000
245 -4.6264 2.00000
246 -4.6121 2.00000
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248 -4.5326 2.00000
249 -4.5103 2.00000
250 -4.4954 2.00000
251 -4.4581 2.00000
252 -4.4421 2.00000
253 -4.4076 2.00000
254 -4.3460 2.00000
255 -4.2804 2.00000
256 -4.2619 2.00000
257 -4.2453 2.00000
258 -4.2383 2.00000
259 -4.2194 2.00000
260 -4.0104 2.00000
261 -3.8391 2.00000
262 -3.7292 2.00000
263 -3.6454 2.00000
264 -3.6334 2.00000
265 -3.5747 2.00000
266 -3.3571 2.00000
267 -3.3400 2.00000
268 -3.2632 2.00000
269 -2.8671 2.00000
270 -2.8070 2.00000
271 -2.7604 2.00000
272 -2.7422 2.00000
273 -2.6982 2.00000
274 -2.5895 2.00000
275 -2.5863 2.00000
276 -2.5697 2.00000
277 -2.5339 1.99994
278 -2.5287 1.99990
279 -2.4485 1.89429
280 -2.3858 0.87575
281 -2.3775 0.69617
282 -2.3173 0.03617
283 -1.6858 0.00000
284 -0.9574 0.00000
285 -0.7810 0.00000
286 -0.7576 0.00000
287 -0.4162 0.00000
288 -0.3408 0.00000
289 -0.1283 0.00000
290 -0.0898 0.00000
291 0.1168 0.00000
292 0.2268 0.00000
293 0.4502 0.00000
294 0.7305 0.00000
295 0.8861 0.00000
296 1.0262 0.00000
297 1.0529 0.00000
298 1.1989 0.00000
299 1.3712 0.00000
300 1.4012 0.00000
301 1.6699 0.00000
302 1.7332 0.00000
303 1.8558 0.00000
304 1.9109 0.00000
305 1.9268 0.00000
306 1.9569 0.00000
307 1.9762 0.00000
308 2.0830 0.00000
309 2.2111 0.00000
310 2.3163 0.00000
311 2.3987 0.00000
312 2.4661 0.00000
313 2.5187 0.00000
314 2.5869 0.00000
315 2.5933 0.00000
316 2.6271 0.00000
317 2.6575 0.00000
318 2.7595 0.00000
319 2.7878 0.00000
320 2.8050 0.00000
321 2.8830 0.00000
322 2.9084 0.00000
323 2.9378 0.00000
324 2.9766 0.00000
325 2.9977 0.00000
326 3.0579 0.00000
327 3.0902 0.00000
328 3.0962 0.00000
329 3.1405 0.00000
330 3.1877 0.00000
331 3.2163 0.00000
332 3.2867 0.00000
333 3.2940 0.00000
334 3.3085 0.00000
335 3.3378 0.00000
336 3.3643 0.00000
337 3.4050 0.00000
338 3.4240 0.00000
339 3.5514 0.00000
340 3.5728 0.00000
341 3.5867 0.00000
342 3.6248 0.00000
343 3.6890 0.00000
344 3.7293 0.00000
345 3.7366 0.00000
346 3.7554 0.00000
347 3.8267 0.00000
348 3.8853 0.00000
349 3.9303 0.00000
350 3.9624 0.00000
351 4.0022 0.00000
352 4.0840 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.7055 2.00000
2 -31.6246 2.00000
3 -31.3089 2.00000
4 -31.3088 2.00000
5 -30.3361 2.00000
6 -30.2199 2.00000
7 -30.2198 2.00000
8 -30.1331 2.00000
9 -28.8318 2.00000
10 -28.8260 2.00000
11 -28.6769 2.00000
12 -28.6717 2.00000
13 -26.2803 2.00000
14 -26.2740 2.00000
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Number of pair interactions contributing to vdW energy: 1193196
Edisp (eV): -9.41615
FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 468.64792 468.64792 468.64792
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.347E+02 0.304E-10 -.315E+03 0.284E-13 0.382E-13 -.144E-11 0.346E+02 0.000E+00 0.321E+03 0.568E-01 0.199E-11 -.545E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.32905 8.02780 2.66133 -0.226685 0.000000 -0.102747
4.74651 8.02780 5.05418 0.012934 0.000000 0.226539
5.56782 12.96666 4.87162 -0.043422 -0.063079 0.154464
5.56782 3.08894 4.87162 -0.043422 0.063079 0.154464
0.07306 0.00000 4.98731 0.063962 0.000000 0.360742
3.70515 0.00000 2.67818 -0.017140 0.000000 0.033947
2.80015 5.00690 2.74234 0.016227 0.081813 0.021975
2.80015 11.04870 2.74234 0.016227 -0.081813 0.021975
8.98269 11.95428 3.95142 0.036964 0.253126 -0.075680
8.98269 4.10132 3.95142 0.036964 -0.253126 -0.075680
1.24201 11.92987 8.73931 -0.110865 -0.183003 -0.317251
1.24201 4.12573 8.73931 -0.110865 0.183003 -0.317251
8.31481 0.00000 9.00437 0.143298 0.000000 -0.368440
3.52026 8.02780 8.96518 0.108270 0.000000 -0.361466
6.02939 12.16135 8.80657 -0.128512 0.236757 -0.438548
6.02939 3.89425 8.80657 -0.128512 -0.236757 -0.438548
8.46351 13.35269 7.20359 0.086912 0.076305 -0.025737
8.46351 2.70291 7.20359 0.086912 -0.076305 -0.025737
3.73690 10.74100 7.18591 0.007370 -0.035516 0.368565
3.73690 5.31460 7.18591 0.007370 0.035516 0.368565
9.51203 5.35336 1.12910 -0.078053 -0.067439 -0.480410
9.51203 10.70224 1.12910 -0.078053 0.067439 -0.480410
4.68700 2.74760 1.21555 -0.068407 0.091178 0.114020
4.68700 13.30800 1.21555 -0.068407 -0.091178 0.114020
1.51129 8.02780 5.31399 -0.007266 0.000000 -0.427996
7.63112 8.02780 6.71805 0.026541 0.000000 0.174004
2.78845 14.23421 5.87190 0.069696 0.063810 -0.230601
2.78845 1.82139 5.87190 0.069696 -0.063810 -0.230601
6.89233 0.00000 3.66083 -0.041781 0.000000 -0.054475
0.71527 0.00000 2.25984 0.021489 0.000000 -0.397962
5.69307 6.16305 3.01402 -0.001160 -0.064548 -0.136372
5.69307 9.89255 3.01402 -0.001160 0.064548 -0.136372
4.40655 11.92936 7.80582 0.011800 0.045057 0.110939
4.40655 4.12624 7.80582 0.011800 -0.045057 0.110939
9.14973 12.14932 7.78943 -0.037230 0.066298 0.094857
9.14973 3.90628 7.78943 -0.037230 -0.066298 0.094857
7.05042 13.31211 7.65739 -0.123413 -0.103768 -0.071037
7.05042 2.74349 7.65739 -0.123413 0.103768 -0.071037
9.09178 14.58390 7.82574 -0.073812 0.106046 0.089271
9.09178 1.47170 7.82574 -0.073812 -0.106046 0.089271
4.35185 9.51606 7.84197 -0.089669 -0.239584 0.047025
4.35185 6.53954 7.84197 -0.089669 0.239584 0.047025
2.30346 10.78462 7.62455 0.037837 0.062841 -0.107757
2.30346 5.27098 7.62455 0.037837 -0.062841 -0.107757
8.56533 13.42085 5.76305 0.053358 0.025070 0.082650
8.56533 2.63475 5.76305 0.053358 -0.025070 0.082650
3.87703 10.70604 5.75730 0.027321 -0.000678 -0.143666
3.87703 5.34956 5.75730 0.027321 0.000678 -0.143666
1.71339 8.02780 8.13418 0.062877 0.000000 0.081952
7.50727 10.84605 4.97194 0.022504 0.012406 0.058156
7.50727 5.20955 4.97194 0.022504 -0.012406 0.058156
1.95556 13.77406 8.50583 -0.106951 0.092331 0.277107
1.95556 2.28154 8.50583 -0.106951 -0.092331 0.277107
6.82990 10.33033 8.60040 0.038622 -0.074740 -0.026657
6.82990 5.72527 8.60040 0.038622 0.074740 -0.026657
0.76421 11.03569 5.21454 0.063273 0.000564 -0.008983
0.76421 5.01991 5.21454 0.063273 -0.000564 -0.008983
2.86620 8.02780 2.34440 0.040835 0.000000 -0.224747
3.92574 3.87813 0.64872 0.060368 0.118660 -0.106418
3.92574 12.17747 0.64872 0.060368 -0.118660 -0.106418
8.71711 4.18642 0.74754 -0.343403 -0.409015 0.120909
8.71711 11.86918 0.74754 -0.343403 0.409015 0.120909
1.29305 5.15858 0.67219 0.270932 0.123300 0.119769
1.29305 10.89702 0.67219 0.270932 -0.123300 0.119769
8.95299 6.58102 0.54803 -0.127194 0.160398 0.207416
8.95299 9.47458 0.54803 -0.127194 -0.160398 0.207416
4.21393 1.48926 0.60803 0.044556 -0.089655 -0.196881
4.21393 14.56634 0.60803 0.044556 0.089655 -0.196881
6.13468 2.92922 0.92397 0.078861 0.010282 0.076777
6.13468 13.12638 0.92397 0.078861 -0.010282 0.076777
9.50050 5.48709 2.68009 0.122220 0.257085 -0.383852
9.50050 10.56851 2.68009 0.122220 -0.257085 -0.383852
4.45558 2.68750 2.71466 -0.108619 -0.021916 -0.227229
4.45558 13.36810 2.71466 -0.108619 0.021916 -0.227229
5.36721 8.02780 10.07443 -0.017875 0.000000 -0.097048
6.46809 0.00000 8.34658 -0.044462 0.000000 -0.201539
0.65518 0.00000 9.92797 -0.018947 0.000000 -0.211596
0.81655 2.68718 3.52459 0.156407 0.006696 -0.025487
0.81655 13.36842 3.52459 0.156407 -0.006696 -0.025487
5.44562 13.64419 10.04075 0.227091 -0.058292 0.224637
5.44562 2.41141 10.04075 0.227091 0.058292 0.224637
0.52685 10.41840 9.90375 0.154408 -0.009126 0.287412
0.52685 5.63720 9.90375 0.154408 0.009126 0.287412
7.54926 2.98205 3.09694 0.077138 -0.072521 -0.100119
7.54926 13.07355 3.09694 0.077138 0.072521 -0.100119
5.54140 0.00000 6.11124 -0.003636 0.000000 -0.020056
1.58399 8.02780 7.10002 0.099788 0.000000 0.110641
0.82608 8.02780 8.52075 -0.183257 0.000000 0.087638
6.83761 10.51550 4.24121 -0.021382 0.028483 0.035239
6.83761 5.54010 4.24121 -0.021382 -0.028483 0.035239
7.76127 10.01027 5.41248 0.124062 -0.001275 0.130067
7.76127 6.04533 5.41248 0.124062 0.001275 0.130067
2.47265 13.88683 7.58830 -0.029610 -0.113257 0.102139
2.47265 2.16877 7.58830 -0.029610 0.113257 0.102139
1.12467 14.27468 8.25777 0.063828 -0.174001 0.170569
1.12467 1.78092 8.25777 0.063828 0.174001 0.170569
7.60781 10.18395 8.00841 -0.102297 0.024007 0.096962
7.60781 5.87165 8.00841 -0.102297 -0.024007 0.096962
6.12585 9.74602 8.18705 0.031438 0.214328 0.133706
6.12585 6.30958 8.18705 0.031438 -0.214328 0.133706
0.89876 10.06582 5.09446 0.001920 -0.089070 -0.079362
0.89876 5.98978 5.09446 0.001920 0.089070 -0.079362
1.20026 11.22909 6.06162 0.015455 0.056051 -0.055484
1.20026 4.82651 6.06162 0.015455 -0.056051 -0.055484
2.55228 8.02780 3.26480 0.104573 0.000000 0.203365
3.84817 8.02780 2.33570 -0.172695 0.000000 0.075643
5.49320 8.02780 11.03790 -0.066684 0.000000 0.112021
6.25897 8.02780 9.65753 -0.160991 0.000000 0.015102
6.04448 0.00000 7.26962 0.158198 0.000000 0.114317
0.90070 0.00000 10.86350 -0.052025 0.000000 0.321244
5.68165 0.00000 8.90764 -0.165684 0.000000 0.197214
1.49692 0.00000 9.41610 -0.203730 0.000000 0.141936
1.56246 2.45145 4.11881 -0.044639 0.103658 0.016643
1.56246 13.60415 4.11881 -0.044639 -0.103658 0.016643
0.74938 1.92695 2.86609 -0.045087 0.061162 0.079115
0.74938 14.12865 2.86609 -0.045087 -0.061162 0.079115
4.71657 13.78637 10.67465 -0.035382 -0.112329 0.005987
4.71657 2.26923 10.67465 -0.035382 0.112329 0.005987
6.06876 14.42124 10.14661 0.038124 -0.051595 0.024879
6.06876 1.63436 10.14661 0.038124 0.051595 0.024879
9.23560 10.27442 10.28088 0.052080 0.082030 -0.038376
9.23560 5.78118 10.28088 0.052080 -0.082030 -0.038376
1.08118 9.62056 10.16134 0.015593 0.124752 -0.045621
1.08118 6.43504 10.16134 0.015593 -0.124752 -0.045621
7.50174 1.99639 3.13777 0.120111 0.127512 0.020565
7.50174 14.05921 3.13777 0.120111 -0.127512 0.020565
7.15583 3.17789 2.17818 -0.058260 -0.046694 0.027947
7.15583 12.87771 2.17818 -0.058260 0.046694 0.027947
6.03795 0.00000 5.17889 0.001568 0.000000 0.186145
4.56887 0.00000 5.99925 -0.159698 0.000000 0.069144
-----------------------------------------------------------------------------------
total drift: 0.002023 0.000000 0.013715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.0772925751 eV
energy without entropy= -659.9894403095 energy(sigma->0) = -660.03336644
d Force = 0.1639652E+00[ 0.119E+00, 0.209E+00] d Energy = 0.1637955E+00 0.170E-03
d Force = 0.1571174E+03[ 0.158E+03, 0.156E+03] d Ewald = 0.1571189E+03-0.150E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.163795 1 .order -0.163965 -0.209426 -0.118504
(g-gl).g = 0.572E+00 g.g = 0.621E+00 gl.gl = 0.968E+00
g(Force) = 0.621E+00 g(Stress)= 0.000E+00 ortho = 0.107E-01
gamma = 0.59067
trial = 0.33380
opt step = 0.76886 (harmonic = 0.76886) maximal distance =0.05057167
next E = -660.154688 (d E = -0.24119)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3984459E-01 (-0.7160150E+01)
number of electron 559.9999823 magnetization
augmentation part 34.5392299 magnetization
free energy = -0.650621316927E+03 energy without entropy= -0.650533707451E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3244808E+00 (-0.3114261E+00)
number of electron 559.9999821 magnetization
augmentation part 34.3013921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.1407
free energy = -0.650945797744E+03 energy without entropy= -0.650907921833E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9151451E-01 (-0.5046253E+00)
number of electron 559.9999822 magnetization
augmentation part 34.6237695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
0.8209 0.0738
free energy = -0.650854283230E+03 energy without entropy= -0.650788093835E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1267577E-01 (-0.1493699E+00)
number of electron 559.9999827 magnetization
augmentation part 34.8399568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3447
0.8570 0.0796 0.0975
free energy = -0.650866958997E+03 energy without entropy= -0.650823889111E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1046328E+00 (-0.9051227E-01)
number of electron 559.9999822 magnetization
augmentation part 34.4793244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4757
0.8731 0.8731 0.0736 0.0830
free energy = -0.650762326195E+03 energy without entropy= -0.650682110292E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2424517E-02 (-0.4697232E-01)
number of electron 559.9999823 magnetization
augmentation part 34.5581539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
1.6070 0.9842 0.2813 0.0825 0.0725
free energy = -0.650759901679E+03 energy without entropy= -0.650681708933E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7830225E-02 (-0.2918852E-01)
number of electron 559.9999822 magnetization
augmentation part 34.4559357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.0989 1.0133 0.4897 0.2530 0.0820 0.0726
free energy = -0.650752071454E+03 energy without entropy= -0.650667825991E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6347085E-02 (-0.2515153E-02)
number of electron 559.9999823 magnetization
augmentation part 34.4736103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
2.2427 0.9272 0.8570 0.4165 0.2512 0.0726 0.0821
free energy = -0.650745724368E+03 energy without entropy= -0.650658800828E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1592727E-02 (-0.1939311E-02)
number of electron 559.9999823 magnetization
augmentation part 34.5223134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.3824 1.0338 1.0338 0.0726 0.0821 0.4428 0.2488 0.3616
free energy = -0.650744131641E+03 energy without entropy= -0.650656361851E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.7808196E-04 (-0.1448122E-03)
number of electron 559.9999823 magnetization
augmentation part 34.5249076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7564
2.4351 1.1558 1.1558 0.7671 0.0821 0.0726 0.2496 0.4796 0.4098
free energy = -0.650744209723E+03 energy without entropy= -0.650656363145E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.2149852E-03 (-0.1740783E-03)
number of electron 559.9999823 magnetization
augmentation part 34.5142533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
2.4937 1.3657 1.3657 0.8045 0.7475 0.0821 0.0726 0.2497 0.4876 0.4126
free energy = -0.650743994738E+03 energy without entropy= -0.650656086186E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7146595E-04 (-0.1075631E-04)
number of electron 559.9999823 magnetization
augmentation part 34.5142533 magnetization
free energy = -0.650744066204E+03 energy without entropy= -0.650656161217E+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 -37.5873 2 -38.9513 3 -38.6225 4 -38.6225 5 -39.0121
6 -37.3790 7 -37.4995 8 -37.4995 9 -42.3102 10 -42.3102
11 -45.2921 12 -45.2921 13 -45.0228 14 -45.0971 15 -45.3850
16 -45.3850 17-100.4438 18-100.4438 19-100.3117 20-100.3117
21 -96.5228 22 -96.5228 23 -96.3874 24 -96.3874 25 -97.8323
26 -97.6735 27 -97.4819 28 -97.4819 29 -97.0196 30 -95.6849
31 -95.9478 32 -95.9478 33 -79.9726 34 -79.9726 35 -80.1659
36 -80.1659 37 -80.1704 38 -80.1704 39 -80.1328 40 -80.1328
41 -79.9953 42 -79.9953 43 -80.1365 44 -80.1365 45 -79.6966
46 -79.6966 47 -79.6095 48 -79.6095 49 -80.0727 50 -78.6111
51 -78.6111 52 -80.1243 53 -80.1243 54 -81.1951 55 -81.1951
56 -79.1569 57 -79.1569 58 -77.4693 59 -76.3263 60 -76.3263
61 -76.3766 62 -76.3766 63 -76.4206 64 -76.4206 65 -76.3962
66 -76.3962 67 -76.2822 68 -76.2822 69 -76.4812 70 -76.4812
71 -76.7544 72 -76.7544 73 -76.2265 74 -76.2265 75 -81.6100
76 -79.5032 77 -81.5714 78 -78.3511 79 -78.3511 80 -81.7473
81 -81.7473 82 -81.6596 83 -81.6596 84 -77.8025 85 -77.8025
86 -79.5052 87 -42.3174 88 -44.2563 89 -41.2064 90 -41.2064
91 -42.6177 92 -42.6177 93 -42.3279 94 -42.3279 95 -43.6846
96 -43.6846 97 -44.4829 98 -44.4829 99 -44.1510 100 -44.1510
101 -42.5746 102 -42.5746 103 -43.1716 104 -43.1716 105 -41.7177
106 -41.2867 107 -45.3546 108 -45.1551 109 -41.4181 110 -45.3710
111 -44.0437 112 -45.1541 113 -42.1355 114 -42.1355 115 -41.1737
116 -41.1737 117 -45.5121 118 -45.5121 119 -44.5945 120 -44.5945
121 -45.3144 122 -45.3144 123 -44.4550 124 -44.4550 125 -41.5373
126 -41.5373 127 -40.2689 128 -40.2689 129 -41.7545 130 -43.1287
E-fermi : -2.3695 XC(G=0): -4.2070 alpha+bet : -3.1975
Fermi energy: -2.3694822928
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7522 2.00000
2 -31.6968 2.00000
3 -31.3727 2.00000
4 -31.3726 2.00000
5 -30.3279 2.00000
6 -30.2460 2.00000
7 -30.2458 2.00000
8 -30.1348 2.00000
9 -28.8378 2.00000
10 -28.8322 2.00000
11 -28.7028 2.00000
12 -28.6981 2.00000
13 -26.2129 2.00000
14 -26.2067 2.00000
15 -26.1884 2.00000
16 -26.1868 2.00000
17 -26.0738 2.00000
18 -26.0685 2.00000
19 -25.7440 2.00000
20 -25.7341 2.00000
21 -25.1440 2.00000
22 -25.1430 2.00000
23 -24.9860 2.00000
24 -24.9848 2.00000
25 -24.8482 2.00000
26 -24.8421 2.00000
27 -24.7823 2.00000
28 -24.7774 2.00000
29 -24.7636 2.00000
30 -24.7520 2.00000
31 -24.6455 2.00000
32 -24.6320 2.00000
33 -24.6069 2.00000
34 -24.5220 2.00000
35 -24.5085 2.00000
36 -24.4102 2.00000
37 -24.3798 2.00000
38 -24.3647 2.00000
39 -24.3041 2.00000
40 -24.2599 2.00000
41 -23.8719 2.00000
42 -23.8684 2.00000
43 -23.5461 2.00000
44 -23.2672 2.00000
45 -23.2655 2.00000
46 -22.9303 2.00000
47 -22.9270 2.00000
48 -22.4266 2.00000
49 -22.4229 2.00000
50 -22.2043 2.00000
51 -20.9760 2.00000
52 -20.9698 2.00000
53 -20.9321 2.00000
54 -20.9098 2.00000
55 -20.9075 2.00000
56 -20.8876 2.00000
57 -20.8036 2.00000
58 -20.8035 2.00000
59 -20.7616 2.00000
60 -20.7514 2.00000
61 -20.6735 2.00000
62 -20.6577 2.00000
63 -17.5489 2.00000
64 -17.2092 2.00000
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66 -17.1085 2.00000
67 -16.8040 2.00000
68 -15.8804 2.00000
69 -15.7875 2.00000
70 -15.7454 2.00000
71 -15.3172 2.00000
72 -15.2621 2.00000
73 -15.2329 2.00000
74 -15.0820 2.00000
75 -15.0766 2.00000
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77 -14.9691 2.00000
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80 -14.9010 2.00000
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84 -14.7248 2.00000
85 -14.7003 2.00000
86 -14.5331 2.00000
87 -14.1462 2.00000
88 -14.1362 2.00000
89 -14.0803 2.00000
90 -14.0746 2.00000
91 -13.9410 2.00000
92 -13.9050 2.00000
93 -13.8737 2.00000
94 -13.8460 2.00000
95 -13.8312 2.00000
96 -13.7958 2.00000
97 -13.7886 2.00000
98 -13.7816 2.00000
99 -13.7737 2.00000
100 -13.7459 2.00000
101 -13.7448 2.00000
102 -13.6833 2.00000
103 -13.6464 2.00000
104 -13.6397 2.00000
105 -13.3465 2.00000
106 -13.2962 2.00000
107 -12.7335 2.00000
108 -12.7152 2.00000
109 -12.6230 2.00000
110 -12.4903 2.00000
111 -12.4597 2.00000
112 -12.4321 2.00000
113 -12.4119 2.00000
114 -12.2082 2.00000
115 -12.2042 2.00000
116 -12.0895 2.00000
117 -11.9498 2.00000
118 -11.8973 2.00000
119 -11.8622 2.00000
120 -11.8331 2.00000
121 -11.7777 2.00000
122 -11.5528 2.00000
123 -11.5030 2.00000
124 -11.3918 2.00000
125 -11.3586 2.00000
126 -11.2626 2.00000
127 -11.2470 2.00000
128 -11.1332 2.00000
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131 -11.0119 2.00000
132 -10.9913 2.00000
133 -10.9634 2.00000
134 -10.8720 2.00000
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138 -10.5743 2.00000
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143 -10.3285 2.00000
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146 -10.1445 2.00000
147 -9.8296 2.00000
148 -9.7774 2.00000
149 -9.4377 2.00000
150 -9.3985 2.00000
151 -9.2820 2.00000
152 -9.2312 2.00000
153 -9.1015 2.00000
154 -9.0026 2.00000
155 -8.9490 2.00000
156 -8.9195 2.00000
157 -8.8810 2.00000
158 -8.8090 2.00000
159 -8.7144 2.00000
160 -8.7004 2.00000
161 -8.6233 2.00000
162 -8.5885 2.00000
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168 -8.4210 2.00000
169 -8.4132 2.00000
170 -8.3585 2.00000
171 -8.3334 2.00000
172 -8.3009 2.00000
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174 -8.2695 2.00000
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176 -8.2349 2.00000
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181 -8.0358 2.00000
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192 -7.5343 2.00000
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196 -7.4359 2.00000
197 -7.3916 2.00000
198 -7.3670 2.00000
199 -7.3606 2.00000
200 -7.0038 2.00000
201 -6.9186 2.00000
202 -6.9020 2.00000
203 -6.7208 2.00000
204 -6.5971 2.00000
205 -6.5245 2.00000
206 -6.5146 2.00000
207 -6.4774 2.00000
208 -6.4598 2.00000
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210 -6.3887 2.00000
211 -6.3606 2.00000
212 -6.3520 2.00000
213 -6.2853 2.00000
214 -6.2250 2.00000
215 -6.1992 2.00000
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218 -5.7951 2.00000
219 -5.7610 2.00000
220 -5.6880 2.00000
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248 -4.5336 2.00000
249 -4.5230 2.00000
250 -4.5001 2.00000
251 -4.4684 2.00000
252 -4.4476 2.00000
253 -4.4208 2.00000
254 -4.3609 2.00000
255 -4.2966 2.00000
256 -4.2713 2.00000
257 -4.2539 2.00000
258 -4.2526 2.00000
259 -4.2210 2.00000
260 -4.0261 2.00000
261 -3.8455 2.00000
262 -3.7453 2.00000
263 -3.6874 2.00000
264 -3.6515 2.00000
265 -3.5958 2.00000
266 -3.3783 2.00000
267 -3.3752 2.00000
268 -3.2954 2.00000
269 -2.8618 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193240
Edisp (eV): -9.40759
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 468.64792 468.64792 468.64792
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Hartree120799.07683120664.49814************ 0.00000 -0.00000 231.56374
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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-------------------------------------------------------------------------------------
Total 14.24536 6.55122 7.14136 0.00000 0.00000 -0.68150
in kB 6.19449 2.84875 3.10537 0.00000 0.00000 -0.29634
external pressure = 4.05 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
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length of vectors
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-----------------------------------------------------------------------------------------------
-.263E+02 0.910E-10 -.315E+03 0.122E-11 0.771E-12 0.279E-11 0.263E+02 0.000E+00 0.317E+03 0.992E-03 -.160E-11 -.213E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.32031 8.02780 2.63404 -0.247060 0.000000 -0.096410
4.74801 8.02780 5.05148 0.049328 0.000000 0.212010
5.56310 12.96362 4.85542 -0.028787 -0.047272 0.167530
5.56310 3.09198 4.85542 -0.028787 0.047272 0.167530
0.07734 0.00000 4.98878 0.074621 0.000000 0.338029
3.70535 0.00000 2.66222 -0.017929 0.000000 0.041767
2.79987 5.01471 2.72487 0.013953 0.084217 0.007868
2.79987 11.04089 2.72487 0.013953 -0.084217 0.007868
8.98346 11.95700 3.94478 0.051315 0.172648 -0.125998
8.98346 4.09860 3.94478 0.051315 -0.172648 -0.125998
1.23996 11.91987 8.72084 -0.162181 -0.111908 -0.180381
1.23996 4.13573 8.72084 -0.162181 0.111908 -0.180381
8.31063 0.00000 8.99689 0.153881 0.000000 -0.337401
3.51673 8.02780 8.95216 0.171549 0.000000 -0.269568
6.02444 12.16648 8.78273 -0.082318 0.300449 -0.227338
6.02444 3.88912 8.78273 -0.082318 -0.300449 -0.227338
8.45843 13.35539 7.19647 0.347135 0.232445 0.334988
8.45843 2.70021 7.19647 0.347135 -0.232445 0.334988
3.73483 10.73851 7.17330 0.264524 -0.121690 1.593852
3.73483 5.31709 7.17330 0.264524 0.121690 1.593852
9.50788 5.35386 1.13048 -0.189027 0.088147 -0.817377
9.50788 10.70174 1.13048 -0.189027 -0.088147 -0.817377
4.68540 2.75056 1.22195 -0.068755 -0.029650 -0.253200
4.68540 13.30504 1.22195 -0.068755 0.029650 -0.253200
1.51550 8.02780 5.31079 -0.013160 0.000000 -0.376459
7.62713 8.02780 6.74667 0.052376 0.000000 0.147630
2.79145 14.23415 5.88010 0.059728 0.052082 -0.235843
2.79145 1.82145 5.88010 0.059728 -0.052082 -0.235843
6.89100 0.00000 3.66986 -0.013434 0.000000 -0.067472
0.71581 0.00000 2.25146 0.013961 0.000000 -0.347208
5.69394 6.15617 3.01328 -0.054667 -0.043344 -0.149526
5.69394 9.89943 3.01328 -0.054667 0.043344 -0.149526
4.39788 11.93261 7.81417 -0.246354 -0.238295 -0.225767
4.39788 4.12299 7.81417 -0.246354 0.238295 -0.225767
9.13644 12.14731 7.79239 -0.114231 0.134985 -0.016082
9.13644 3.90829 7.79239 -0.114231 -0.134985 -0.016082
7.04384 13.32884 7.65008 -0.026899 -0.098000 -0.206679
7.04384 2.72676 7.65008 -0.026899 0.098000 -0.206679
9.10090 14.58404 7.83019 -0.246478 -0.104397 -0.072898
9.10090 1.47156 7.83019 -0.246478 0.104397 -0.072898
4.36292 9.51101 7.84908 -0.295947 0.170458 -0.305705
4.36292 6.54459 7.84908 -0.295947 -0.170458 -0.305705
2.30231 10.77096 7.62513 0.190572 0.016874 -0.343036
2.30231 5.28464 7.62513 0.190572 -0.016874 -0.343036
8.57629 13.42635 5.75811 -0.018415 -0.010842 0.072860
8.57629 2.62925 5.75811 -0.018415 0.010842 0.072860
3.88432 10.70409 5.75515 0.028804 0.000366 -0.597807
3.88432 5.35151 5.75515 0.028804 -0.000366 -0.597807
1.71271 8.02780 8.13874 0.067214 0.000000 -0.298159
7.50342 10.84043 4.96916 0.405239 0.419916 0.402423
7.50342 5.21517 4.96916 0.405239 -0.419916 0.402423
1.95659 13.76873 8.51654 -0.082863 0.054069 0.209505
1.95659 2.28687 8.51654 -0.082863 -0.054069 0.209505
6.83166 10.34158 8.60277 -0.050526 -0.155132 -0.068965
6.83166 5.71402 8.60277 -0.050526 0.155132 -0.068965
0.76404 11.03485 5.21164 0.023473 -0.016054 -0.056693
0.76404 5.02075 5.21164 0.023473 0.016054 -0.056693
2.86182 8.02780 2.34247 -0.036191 0.000000 -0.105945
3.93470 3.88176 0.64495 0.008637 0.138598 -0.053641
3.93470 12.17384 0.64495 0.008637 -0.138598 -0.053641
8.71534 4.18339 0.75434 -0.325171 -0.348702 0.202553
8.71534 11.87221 0.75434 -0.325171 0.348702 0.202553
1.28429 5.16808 0.66552 0.424295 0.063732 0.117214
1.28429 10.88752 0.66552 0.424295 -0.063732 0.117214
8.94884 6.58054 0.53530 -0.118936 0.001308 0.344302
8.94884 9.47506 0.53530 -0.118936 -0.001308 0.344302
4.21995 1.49184 0.60258 0.044115 -0.014414 -0.127408
4.21995 14.56376 0.60258 0.044115 0.014414 -0.127408
6.13385 2.92868 0.93611 0.179281 0.027587 0.099864
6.13385 13.12692 0.93611 0.179281 -0.027587 0.099864
9.50672 5.49983 2.67676 0.047635 0.181263 -0.213256
9.50672 10.55577 2.67676 0.047635 -0.181263 -0.213256
4.44636 2.68422 2.71370 -0.161583 0.001021 -0.046640
4.44636 13.37138 2.71370 -0.161583 -0.001021 -0.046640
5.36060 8.02780 10.07659 -0.091055 0.000000 0.056921
6.46203 0.00000 8.34166 0.042526 0.000000 -0.180908
0.65307 0.00000 9.93351 -0.183530 0.000000 0.106185
0.81625 2.69086 3.52725 0.210279 -0.165125 -0.117448
0.81625 13.36474 3.52725 0.210279 0.165125 -0.117448
5.46230 13.63071 10.06908 0.610025 -0.009499 -0.049506
5.46230 2.42489 10.06908 0.610025 0.009499 -0.049506
0.54008 10.43316 9.92869 0.284519 -0.141823 0.266862
0.54008 5.62244 9.92869 0.284519 0.141823 0.266862
7.55571 2.98209 3.09010 0.029619 -0.002359 -0.091094
7.55571 13.07351 3.09010 0.029619 0.002359 -0.091094
5.53766 0.00000 6.11225 0.091607 0.000000 0.241796
1.57861 8.02780 7.09513 0.173330 0.000000 0.311167
0.82429 8.02780 8.51526 -0.322905 0.000000 0.199447
6.84140 10.52670 4.25467 -0.309359 -0.217024 -0.289600
6.84140 5.52890 4.25467 -0.309359 0.217024 -0.289600
7.77182 10.01696 5.41675 0.103676 -0.145865 0.141166
7.77182 6.03864 5.41675 0.103676 0.145865 0.141166
2.46926 13.88666 7.59631 -0.024133 -0.119455 0.143377
2.46926 2.16894 7.59631 -0.024133 0.119455 0.143377
1.12495 14.26890 8.27140 0.026241 -0.154740 0.174455
1.12495 1.78670 8.27140 0.026241 0.154740 0.174455
7.60739 10.18096 8.01267 -0.075502 0.031304 0.093016
7.60739 5.87464 8.01267 -0.075502 -0.031304 0.093016
6.12431 9.75071 8.19631 0.070774 0.270574 0.178228
6.12431 6.30489 8.19631 0.070774 -0.270574 0.178228
0.89634 10.06405 5.08687 0.019467 -0.028709 -0.032018
0.89634 5.99155 5.08687 0.019467 0.028709 -0.032018
1.20071 11.23457 6.05664 0.013115 0.007848 -0.062853
1.20071 4.82103 6.05664 0.013115 -0.007848 -0.062853
2.56205 8.02780 3.26865 0.051561 0.000000 0.140735
3.84140 8.02780 2.33486 -0.034403 0.000000 0.007608
5.48458 8.02780 11.04373 -0.044182 0.000000 -0.072189
6.24829 8.02780 9.65343 -0.110943 0.000000 0.048004
6.03700 0.00000 7.25902 0.136419 0.000000 0.158384
0.88928 0.00000 10.87708 -0.067366 0.000000 0.026264
5.68108 0.00000 8.90902 -0.206666 0.000000 0.213181
1.49001 0.00000 9.42150 -0.036607 0.000000 0.116885
1.56359 2.45258 4.11958 -0.062072 0.132237 0.014249
1.56359 13.60302 4.11958 -0.062072 -0.132237 0.014249
0.75112 1.92516 2.86816 -0.055499 0.161556 0.145258
0.75112 14.13044 2.86816 -0.055499 -0.161556 0.145258
4.71660 13.77611 10.67316 -0.216548 -0.033125 0.174991
4.71660 2.27949 10.67316 -0.216548 0.033125 0.174991
6.07321 14.42902 10.15162 -0.138212 -0.244553 0.045231
6.07321 1.62658 10.15162 -0.138212 0.244553 0.045231
9.23976 10.28193 10.27949 0.040974 0.066336 -0.027101
9.23976 5.77367 10.27949 0.040974 -0.066336 -0.027101
1.08566 9.61421 10.16227 -0.101506 0.291332 -0.074766
1.08566 6.44139 10.16227 -0.101506 -0.291332 -0.074766
7.50554 1.99929 3.13274 0.132861 0.015559 0.044815
7.50554 14.05631 3.13274 0.132861 -0.015559 0.044815
7.14770 3.17233 2.17333 -0.048169 -0.023704 0.019034
7.14770 12.88327 2.17333 -0.048169 0.023704 0.019034
6.04583 0.00000 5.19730 0.005990 0.000000 -0.048156
4.56795 0.00000 6.00756 -0.311170 0.000000 -0.016177
-----------------------------------------------------------------------------------
total drift: -0.000458 0.000000 0.004211
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.1516522128 eV
energy without entropy= -660.0637472252 energy(sigma->0) = -660.10769972
d Force = 0.7505963E-01[-0.433E-02, 0.154E+00] d Energy = 0.7435964E-01 0.700E-03
d Force = 0.2067632E+03[ 0.208E+03, 0.206E+03] d Ewald = 0.2067671E+03-0.386E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8360823E-01 (-0.2922499E+01)
number of electron 559.9999815 magnetization
augmentation part 34.5634864 magnetization
free energy = -0.650827602969E+03 energy without entropy= -0.650740616593E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3395918E+00 (-0.3594360E+00)
number of electron 559.9999813 magnetization
augmentation part 34.2183195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1762
0.1762
free energy = -0.651167194798E+03 energy without entropy= -0.651123423329E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1999072E+00 (-0.2539487E+00)
number of electron 559.9999812 magnetization
augmentation part 34.4339901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1961
0.3177 0.0746
free energy = -0.650967287572E+03 energy without entropy= -0.650901463073E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1979771E-01 (-0.2175832E+00)
number of electron 559.9999817 magnetization
augmentation part 34.7811813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
1.0288 0.1061 0.0716
free energy = -0.650947489858E+03 energy without entropy= -0.650891696609E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.5793835E-01 (-0.1022170E+00)
number of electron 559.9999814 magnetization
augmentation part 34.3964392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5726
1.0601 1.0601 0.0973 0.0729
free energy = -0.650889551511E+03 energy without entropy= -0.650808853574E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3275378E-02 (-0.2867561E-01)
number of electron 559.9999815 magnetization
augmentation part 34.5773759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
1.8509 1.0328 0.3324 0.0960 0.0730
free energy = -0.650886276133E+03 energy without entropy= -0.650803800091E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7662020E-02 (-0.1473164E-01)
number of electron 559.9999816 magnetization
augmentation part 34.6437678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
2.0717 0.9893 0.4851 0.0730 0.0963 0.2079
free energy = -0.650893938153E+03 energy without entropy= -0.650814866316E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1585412E-01 (-0.6370634E-02)
number of electron 559.9999815 magnetization
augmentation part 34.5273544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.2429 0.8926 0.8926 0.5345 0.0730 0.0963 0.2144
free energy = -0.650878084029E+03 energy without entropy= -0.650789909863E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2383748E-03 (-0.3633218E-03)
number of electron 559.9999815 magnetization
augmentation part 34.4996245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.3674 1.0744 1.0744 0.5504 0.5504 0.0730 0.0962 0.2141
free energy = -0.650878322404E+03 energy without entropy= -0.650790260542E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6028012E-04 (-0.3512589E-04)
number of electron 559.9999815 magnetization
augmentation part 34.4996245 magnetization
free energy = -0.650878382684E+03 energy without entropy= -0.650790182432E+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 -37.5476 2 -38.9563 3 -38.6280 4 -38.6280 5 -39.0368
6 -37.3701 7 -37.4798 8 -37.4798 9 -42.3162 10 -42.3162
11 -45.3162 12 -45.3162 13 -45.0381 14 -45.1155 15 -45.3900
16 -45.3900 17-100.4782 18-100.4782 19-100.3511 20-100.3511
21 -96.5040 22 -96.5040 23 -96.3897 24 -96.3897 25 -97.8346
26 -97.6951 27 -97.5005 28 -97.5005 29 -97.0132 30 -95.6777
31 -95.9394 32 -95.9394 33 -80.0567 34 -80.0567 35 -80.2058
36 -80.2058 37 -80.1930 38 -80.1930 39 -80.1789 40 -80.1789
41 -80.0662 42 -80.0662 43 -80.2009 44 -80.2009 45 -79.7186
46 -79.7186 47 -79.5412 48 -79.5412 49 -80.1147 50 -78.6279
51 -78.6279 52 -80.1569 53 -80.1569 54 -81.2141 55 -81.2141
56 -79.1648 57 -79.1648 58 -77.4677 59 -76.3218 60 -76.3218
61 -76.3691 62 -76.3691 63 -76.4029 64 -76.4029 65 -76.3882
66 -76.3882 67 -76.2741 68 -76.2741 69 -76.4865 70 -76.4865
71 -76.6968 72 -76.6968 73 -76.2402 74 -76.2402 75 -81.6104
76 -79.4917 77 -81.5730 78 -78.3687 79 -78.3687 80 -81.7332
81 -81.7332 82 -81.6638 83 -81.6638 84 -77.7931 85 -77.7931
86 -79.5411 87 -42.3450 88 -44.2505 89 -41.2430 90 -41.2430
91 -42.6300 92 -42.6300 93 -42.3510 94 -42.3510 95 -43.7375
96 -43.7375 97 -44.5166 98 -44.5166 99 -44.1965 100 -44.1965
101 -42.5687 102 -42.5687 103 -43.1991 104 -43.1991 105 -41.6794
106 -41.3006 107 -45.3436 108 -45.1650 109 -41.4380 110 -45.3369
111 -43.9968 112 -45.1775 113 -42.1686 114 -42.1686 115 -41.1940
116 -41.1940 117 -45.4510 118 -45.4510 119 -44.5965 120 -44.5965
121 -45.3048 122 -45.3048 123 -44.4749 124 -44.4749 125 -41.5550
126 -41.5550 127 -40.2380 128 -40.2380 129 -41.8089 130 -43.1371
E-fermi : -2.3664 XC(G=0): -4.2081 alpha+bet : -3.1975
Fermi energy: -2.3663995097
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.7759 2.00000
2 -31.7014 2.00000
3 -31.3787 2.00000
4 -31.3786 2.00000
5 -30.2898 2.00000
6 -30.2271 2.00000
7 -30.2269 2.00000
8 -30.1266 2.00000
9 -28.8578 2.00000
10 -28.8521 2.00000
11 -28.7124 2.00000
12 -28.7073 2.00000
13 -26.1861 2.00000
14 -26.1791 2.00000
15 -26.1778 2.00000
16 -26.1735 2.00000
17 -26.0767 2.00000
18 -26.0714 2.00000
19 -25.7784 2.00000
20 -25.7674 2.00000
21 -25.1123 2.00000
22 -25.1113 2.00000
23 -24.9874 2.00000
24 -24.9860 2.00000
25 -24.8777 2.00000
26 -24.8717 2.00000
27 -24.7856 2.00000
28 -24.7840 2.00000
29 -24.7375 2.00000
30 -24.7018 2.00000
31 -24.6723 2.00000
32 -24.6609 2.00000
33 -24.6119 2.00000
34 -24.5771 2.00000
35 -24.5653 2.00000
36 -24.4476 2.00000
37 -24.4082 2.00000
38 -24.4077 2.00000
39 -24.3848 2.00000
40 -24.3407 2.00000
41 -23.8760 2.00000
42 -23.8726 2.00000
43 -23.5366 2.00000
44 -23.2816 2.00000
45 -23.2800 2.00000
46 -22.9567 2.00000
47 -22.9535 2.00000
48 -22.4275 2.00000
49 -22.4239 2.00000
50 -22.2037 2.00000
51 -20.9371 2.00000
52 -20.9192 2.00000
53 -20.9140 2.00000
54 -20.9046 2.00000
55 -20.8746 2.00000
56 -20.8667 2.00000
57 -20.7978 2.00000
58 -20.7966 2.00000
59 -20.7610 2.00000
60 -20.7567 2.00000
61 -20.6883 2.00000
62 -20.6660 2.00000
63 -17.5484 2.00000
64 -17.2242 2.00000
65 -17.1599 2.00000
66 -17.1231 2.00000
67 -16.7971 2.00000
68 -15.8706 2.00000
69 -15.7791 2.00000
70 -15.7407 2.00000
71 -15.3414 2.00000
72 -15.2682 2.00000
73 -15.2552 2.00000
74 -15.0905 2.00000
75 -15.0861 2.00000
76 -15.0166 2.00000
77 -14.9765 2.00000
78 -14.9529 2.00000
79 -14.9481 2.00000
80 -14.9121 2.00000
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83 -14.8292 2.00000
84 -14.7583 2.00000
85 -14.7445 2.00000
86 -14.5819 2.00000
87 -14.1635 2.00000
88 -14.1370 2.00000
89 -14.0801 2.00000
90 -14.0706 2.00000
91 -13.9564 2.00000
92 -13.9205 2.00000
93 -13.8399 2.00000
94 -13.8114 2.00000
95 -13.7986 2.00000
96 -13.7756 2.00000
97 -13.7711 2.00000
98 -13.7629 2.00000
99 -13.7542 2.00000
100 -13.7257 2.00000
101 -13.7245 2.00000
102 -13.6750 2.00000
103 -13.6393 2.00000
104 -13.6315 2.00000
105 -13.3888 2.00000
106 -13.3375 2.00000
107 -12.7627 2.00000
108 -12.7440 2.00000
109 -12.6543 2.00000
110 -12.5230 2.00000
111 -12.4786 2.00000
112 -12.4657 2.00000
113 -12.4450 2.00000
114 -12.2490 2.00000
115 -12.2450 2.00000
116 -12.1286 2.00000
117 -12.0082 2.00000
118 -11.9285 2.00000
119 -11.8912 2.00000
120 -11.8574 2.00000
121 -11.8017 2.00000
122 -11.5803 2.00000
123 -11.5303 2.00000
124 -11.3798 2.00000
125 -11.3463 2.00000
126 -11.2642 2.00000
127 -11.2488 2.00000
128 -11.1724 2.00000
129 -11.1625 2.00000
130 -11.0517 2.00000
131 -11.0179 2.00000
132 -10.9995 2.00000
133 -10.9737 2.00000
134 -10.8937 2.00000
135 -10.8753 2.00000
136 -10.8145 2.00000
137 -10.6929 2.00000
138 -10.5706 2.00000
139 -10.5619 2.00000
140 -10.5485 2.00000
141 -10.3827 2.00000
142 -10.3595 2.00000
143 -10.3514 2.00000
144 -10.2014 2.00000
145 -10.1984 2.00000
146 -10.1303 2.00000
147 -9.8210 2.00000
148 -9.7695 2.00000
149 -9.4499 2.00000
150 -9.4212 2.00000
151 -9.3128 2.00000
152 -9.2534 2.00000
153 -9.1464 2.00000
154 -9.0369 2.00000
155 -8.9917 2.00000
156 -8.9427 2.00000
157 -8.9119 2.00000
158 -8.8546 2.00000
159 -8.7544 2.00000
160 -8.7324 2.00000
161 -8.6407 2.00000
162 -8.6052 2.00000
163 -8.5713 2.00000
164 -8.5577 2.00000
165 -8.5384 2.00000
166 -8.5271 2.00000
167 -8.4583 2.00000
168 -8.4208 2.00000
169 -8.4132 2.00000
170 -8.3608 2.00000
171 -8.3421 2.00000
172 -8.3083 2.00000
173 -8.2837 2.00000
174 -8.2754 2.00000
175 -8.2626 2.00000
176 -8.2404 2.00000
177 -8.2316 2.00000
178 -8.1852 2.00000
179 -8.1638 2.00000
180 -8.1202 2.00000
181 -8.0346 2.00000
182 -8.0196 2.00000
183 -8.0135 2.00000
184 -7.8770 2.00000
185 -7.8479 2.00000
186 -7.8248 2.00000
187 -7.7749 2.00000
188 -7.7424 2.00000
189 -7.7326 2.00000
190 -7.7169 2.00000
191 -7.6276 2.00000
192 -7.5688 2.00000
193 -7.5109 2.00000
194 -7.4991 2.00000
195 -7.4481 2.00000
196 -7.4332 2.00000
197 -7.4230 2.00000
198 -7.3661 2.00000
199 -7.3596 2.00000
200 -7.0531 2.00000
201 -6.9680 2.00000
202 -6.9420 2.00000
203 -6.7831 2.00000
204 -6.6268 2.00000
205 -6.5447 2.00000
206 -6.5359 2.00000
207 -6.5160 2.00000
208 -6.4853 2.00000
209 -6.4650 2.00000
210 -6.4107 2.00000
211 -6.3810 2.00000
212 -6.3618 2.00000
213 -6.2973 2.00000
214 -6.2358 2.00000
215 -6.2119 2.00000
216 -6.2006 2.00000
217 -6.1981 2.00000
218 -5.8021 2.00000
219 -5.7652 2.00000
220 -5.6887 2.00000
221 -5.6058 2.00000
222 -5.5813 2.00000
223 -5.5627 2.00000
224 -5.5237 2.00000
225 -5.5099 2.00000
226 -5.4675 2.00000
227 -5.4600 2.00000
228 -5.4355 2.00000
229 -5.3897 2.00000
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193223
Edisp (eV): -9.40071
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 468.64792 468.64792 468.64792
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Hartree120637.76133120524.02653************ -0.00000 -0.00000 236.97280
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.34867 -11.06381 -8.26265 0.00000 0.00000 0.05678
-------------------------------------------------------------------------------------
Total 14.14794 6.82112 4.73687 0.00000 0.00000 0.07945
in kB 6.15213 2.96611 2.05979 0.00000 0.00000 0.03455
external pressure = 3.73 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.226E+02 0.266E-10 -.304E+03 0.355E-12 -.312E-12 0.186E-11 0.226E+02 0.000E+00 0.308E+03 0.194E-01 0.525E-11 -.476E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.31294 8.02780 2.61704 -0.251365 0.000000 -0.067013
4.74933 8.02780 5.05177 0.058417 0.000000 0.196599
5.56006 12.96140 4.84733 -0.021250 -0.050884 0.171324
5.56006 3.09420 4.84733 -0.021250 0.050884 0.171324
0.08054 0.00000 4.99266 0.081860 0.000000 0.295032
3.70531 0.00000 2.65315 -0.020667 0.000000 0.045097
2.79983 5.02008 2.71461 0.007948 0.090191 0.024402
2.79983 11.03552 2.71461 0.007948 -0.090191 0.024402
8.98437 11.96015 3.93973 0.073700 0.077271 -0.170866
8.98437 4.09545 3.93973 0.073700 -0.077271 -0.170866
1.23730 11.91296 8.70831 -0.180832 -0.088541 -0.099977
1.23730 4.14264 8.70831 -0.180832 0.088541 -0.099977
8.30952 0.00000 8.98946 0.135596 0.000000 -0.296764
3.51618 8.02780 8.94206 0.181329 0.000000 -0.168667
6.02078 12.17219 8.76661 -0.024971 0.320284 -0.108555
6.02078 3.88341 8.76661 -0.024971 -0.320284 -0.108555
8.45852 13.35906 7.19525 0.249695 0.196647 0.244896
8.45852 2.69654 7.19525 0.249695 -0.196647 0.244896
3.73597 10.73595 7.18006 0.321465 -0.187796 0.588227
3.73597 5.31965 7.18006 0.321465 0.187796 0.588227
9.50374 5.35495 1.12401 -0.115421 0.018094 -0.611292
9.50374 10.70065 1.12401 -0.115421 -0.018094 -0.611292
4.68384 2.75204 1.22348 -0.018575 -0.071499 -0.364594
4.68384 13.30356 1.22348 -0.018575 0.071499 -0.364594
1.51788 8.02780 5.30555 -0.020760 0.000000 -0.335265
7.62524 8.02780 6.76491 0.064700 0.000000 0.142800
2.79375 14.23458 5.88284 0.045264 0.044044 -0.199727
2.79375 1.82102 5.88284 0.045264 -0.044044 -0.199727
6.89009 0.00000 3.67459 -0.000216 0.000000 -0.062763
0.71625 0.00000 2.24340 0.004360 0.000000 -0.298692
5.69397 6.15172 3.01151 -0.052695 -0.040692 -0.135124
5.69397 9.90388 3.01151 -0.052695 0.040692 -0.135124
4.39056 11.93240 7.81710 -0.224244 -0.178263 -0.169309
4.39056 4.12320 7.81710 -0.224244 0.178263 -0.169309
9.12756 12.14732 7.79399 -0.088274 0.125201 -0.015548
9.12756 3.90828 7.79399 -0.088274 -0.125201 -0.015548
7.03971 13.33785 7.64392 0.089190 -0.077845 -0.265445
7.03971 2.71775 7.64392 0.089190 0.077845 -0.265445
9.10409 14.58320 7.83218 -0.254353 -0.089956 -0.079006
9.10409 1.47240 7.83218 -0.254353 0.089956 -0.079006
4.36682 9.50955 7.85057 -0.286271 0.184207 -0.277494
4.36682 6.54605 7.85057 -0.286271 -0.184207 -0.277494
2.30333 10.76303 7.62242 0.120116 0.005603 -0.289031
2.30333 5.29257 7.62242 0.120116 -0.005603 -0.289031
8.58261 13.42951 5.75584 -0.033451 -0.011372 0.175237
8.58261 2.62609 5.75584 -0.033451 0.011372 0.175237
3.88888 10.70295 5.74856 -0.031693 0.014308 0.180749
3.88888 5.35265 5.74856 -0.031693 -0.014308 0.180749
1.71291 8.02780 8.13878 -0.123688 0.000000 -0.297362
7.50475 10.84085 4.97110 0.463628 0.447418 0.466964
7.50475 5.21475 4.97110 0.463628 -0.447418 0.466964
1.95646 13.76605 8.52474 -0.022238 -0.008441 0.157726
1.95646 2.28955 8.52474 -0.022238 0.008441 0.157726
6.83225 10.34685 8.60356 -0.089410 -0.087447 -0.000143
6.83225 5.70875 8.60356 -0.089410 0.087447 -0.000143
0.76415 11.03421 5.20943 -0.003026 -0.018136 -0.072889
0.76415 5.02139 5.20943 -0.003026 0.018136 -0.072889
2.85891 8.02780 2.34038 -0.095868 0.000000 0.051978
3.94008 3.88515 0.64225 -0.002915 0.129899 -0.033149
3.94008 12.17045 0.64225 -0.002915 -0.129899 -0.033149
8.71140 4.17849 0.76017 -0.245892 -0.253591 0.180375
8.71140 11.87711 0.76017 -0.245892 0.253591 0.180375
1.28289 5.17426 0.66262 0.374778 0.021892 0.046082
1.28289 10.88134 0.66262 0.374778 -0.021892 0.046082
8.94533 6.58027 0.53085 -0.174423 0.033845 0.249519
8.94533 9.47533 0.53085 -0.174423 -0.033845 0.249519
4.22391 1.49323 0.59822 0.045040 0.030630 -0.097828
4.22391 14.56237 0.59822 0.045040 -0.030630 -0.097828
6.13495 2.92861 0.94419 0.159255 0.028599 0.100596
6.13495 13.12699 0.94419 0.159255 -0.028599 0.100596
9.51081 5.50898 2.67288 -0.007512 0.095298 -0.209005
9.51081 10.54662 2.67288 -0.007512 -0.095298 -0.209005
4.43947 2.68230 2.71272 -0.183100 0.010558 -0.014556
4.43947 13.37330 2.71272 -0.183100 -0.010558 -0.014556
5.35588 8.02780 10.07838 -0.141073 0.000000 0.083918
6.45883 0.00000 8.33714 -0.025298 0.000000 0.010246
0.65019 0.00000 9.93773 -0.244281 0.000000 0.239520
0.81794 2.69156 3.52777 0.172813 -0.146013 -0.133474
0.81794 13.36404 3.52777 0.172813 0.146013 -0.133474
5.47760 13.62266 10.08539 0.444856 -0.050335 0.008079
5.47760 2.43294 10.08539 0.444856 0.050335 0.008079
0.55044 10.44062 9.94582 0.215993 -0.075608 0.216501
0.55044 5.61498 9.94582 0.215993 0.075608 0.216501
7.55979 2.98209 3.08525 0.007191 0.031705 -0.058940
7.55979 13.07351 3.08525 0.007191 -0.031705 -0.058940
5.53627 0.00000 6.11500 -0.019829 0.000000 0.295460
1.57698 8.02780 7.09501 0.186995 0.000000 0.294010
0.82035 8.02780 8.51379 -0.178761 0.000000 0.158883
6.84088 10.53139 4.26004 -0.334188 -0.271768 -0.326138
6.84088 5.52421 4.26004 -0.334188 0.271768 -0.326138
7.77899 10.01963 5.42053 0.073938 -0.121184 0.097768
7.77899 6.03597 5.42053 0.073938 0.121184 0.097768
2.46705 13.88550 7.60233 -0.025437 -0.112627 0.158573
2.46705 2.17010 7.60233 -0.025437 0.112627 0.158573
1.12535 14.26410 8.28102 -0.023208 -0.109509 0.166559
1.12535 1.79150 8.28102 -0.023208 0.109509 0.166559
7.60647 10.17947 8.01603 -0.026837 0.018031 0.046485
7.60647 5.87613 8.01603 -0.026837 -0.018031 0.046485
6.12403 9.75589 8.20337 0.049838 0.220662 0.150614
6.12403 6.29971 8.20337 0.049838 -0.220662 0.150614
0.89508 10.06275 5.08209 0.033967 0.007488 -0.008366
0.89508 5.99285 5.08209 0.033967 -0.007488 -0.008366
1.20110 11.23788 6.05314 0.023472 -0.024261 -0.087512
1.20110 4.81772 6.05314 0.023472 0.024261 -0.087512
2.56829 8.02780 3.27218 0.034945 0.000000 0.020609
3.83709 8.02780 2.33443 0.047465 0.000000 -0.038188
5.47910 8.02780 11.04653 -0.031958 0.000000 -0.124995
6.24098 8.02780 9.65143 -0.069213 0.000000 0.061364
6.03380 0.00000 7.25417 0.106197 0.000000 0.158572
0.88192 0.00000 10.88535 -0.075609 0.000000 -0.118855
5.67890 0.00000 8.91173 -0.075481 0.000000 0.106258
1.48560 0.00000 9.42573 0.026145 0.000000 0.118398
1.56370 2.45442 4.12016 -0.014046 0.120197 0.044620
1.56370 13.60118 4.12016 -0.014046 -0.120197 0.044620
0.75166 1.92554 2.87068 -0.053788 0.133894 0.114123
0.75166 14.13006 2.87068 -0.053788 -0.133894 0.114123
4.71469 13.76975 10.67383 -0.062582 -0.038014 0.055583
4.71469 2.28585 10.67383 -0.062582 0.038014 0.055583
6.07460 14.43145 10.15499 -0.130429 -0.226593 0.064953
6.07460 1.62415 10.15499 -0.130429 0.226593 0.064953
9.24259 10.28697 10.27843 0.084172 0.056435 -0.035599
9.24259 5.76863 10.27843 0.084172 -0.056435 -0.035599
1.08740 9.61305 10.16215 -0.077703 0.249281 -0.046271
1.08740 6.44255 10.16215 -0.077703 -0.249281 -0.046271
7.50897 2.00114 3.13016 0.135410 -0.054270 0.055236
7.50897 14.05446 3.13016 0.135410 0.054270 0.055236
7.14246 3.16883 2.17064 -0.045981 -0.009528 0.006005
7.14246 12.88677 2.17064 -0.045981 0.009528 0.006005
6.05054 0.00000 5.20776 0.000564 0.000000 -0.152817
4.56464 0.00000 6.01234 -0.228473 0.000000 -0.040075
-----------------------------------------------------------------------------------
total drift: 0.004105 0.000000 0.028173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.2790944163 eV
energy without entropy= -660.1908941640 energy(sigma->0) = -660.23499429
d Force = 0.1273845E+00[ 0.998E-01, 0.155E+00] d Energy = 0.1274422E+00-0.577E-04
d Force = 0.1433041E+03[ 0.144E+03, 0.143E+03] d Ewald = 0.1433046E+03-0.500E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.127442 1 .order -0.127385 -0.154980 -0.099789
(g-gl).g = 0.865E+00 g.g = 0.853E+00 gl.gl = 0.621E+00
g(Force) = 0.853E+00 g(Stress)= 0.000E+00 ortho =-0.996E-02
gamma = 1.39234
trial = 0.18479
opt step = 0.51890 (harmonic = 0.51890) maximal distance =0.05121661
next E = -660.369250 (d E = -0.21760)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6672989E-01 (-0.9548124E+01)
number of electron 559.9999885 magnetization
augmentation part 34.5840711 magnetization
free energy = -0.650811592512E+03 energy without entropy= -0.650727114138E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7124613E+00 (-0.8384054E+00)
number of electron 559.9999891 magnetization
augmentation part 34.1952878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2373
0.2373
free energy = -0.651524053815E+03 energy without entropy= -0.651486810153E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1480807E+00 (-0.7297402E+00)
number of electron 559.9999872 magnetization
augmentation part 34.2639341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2339
0.3807 0.0871
free energy = -0.651375973106E+03 energy without entropy= -0.651358402700E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2293817E+00 (-0.5929902E+00)
number of electron 559.9999887 magnetization
augmentation part 34.8617506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3981
0.9766 0.1128 0.1049
free energy = -0.651146591420E+03 energy without entropy= -0.651114906242E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1241587E+00 (-0.2211211E+00)
number of electron 559.9999883 magnetization
augmentation part 34.2918350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
1.1651 1.1651 0.1041 0.1041
free energy = -0.651022432690E+03 energy without entropy= -0.650953745584E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3576592E-01 (-0.1968859E+00)
number of electron 559.9999888 magnetization
augmentation part 34.7634339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
1.9739 0.9961 0.5213 0.1033 0.1033
free energy = -0.651058198607E+03 energy without entropy= -0.651005795002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.6256190E-01 (-0.1802144E-01)
number of electron 559.9999887 magnetization
augmentation part 34.5854070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.0885 0.9869 0.1033 0.1033 0.4302 0.4302
free energy = -0.650995636705E+03 energy without entropy= -0.650915389263E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6784492E-02 (-0.7603313E-02)
number of electron 559.9999886 magnetization
augmentation part 34.5584220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
2.2257 0.8371 0.7503 0.7503 0.1033 0.1033 0.2020
free energy = -0.650988852214E+03 energy without entropy= -0.650903360775E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3667838E-02 (-0.2819241E-02)
number of electron 559.9999885 magnetization
augmentation part 34.5365752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7550
2.2717 0.9543 0.9543 0.8167 0.6332 0.1033 0.1033 0.2033
free energy = -0.650985184375E+03 energy without entropy= -0.650897466864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4136771E-03 (-0.3835074E-02)
number of electron 559.9999885 magnetization
augmentation part 34.4498047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7901
2.3686 1.2260 1.2260 0.7531 0.7531 0.3766 0.1033 0.1033 0.2007
free energy = -0.650985598052E+03 energy without entropy= -0.650898261849E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1150904E-02 (-0.1719754E-03)
number of electron 559.9999885 magnetization
augmentation part 34.4801360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
2.4116 1.3833 1.3833 0.8625 0.6901 0.6901 0.4674 0.1033 0.1033 0.2014
free energy = -0.650984447148E+03 energy without entropy= -0.650896114112E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1386219E-03 (-0.1548520E-03)
number of electron 559.9999885 magnetization
augmentation part 34.4958698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
2.4709 1.6277 1.2345 0.9276 0.9276 0.6962 0.6068 0.4447 0.1033 0.1033
0.2014
free energy = -0.650984308526E+03 energy without entropy= -0.650895814165E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.9269186E-04 (-0.1602637E-04)
number of electron 559.9999885 magnetization
augmentation part 34.4958698 magnetization
free energy = -0.650984401218E+03 energy without entropy= -0.650895914351E+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 -37.4728 2 -38.9577 3 -38.6352 4 -38.6352 5 -39.0810
6 -37.3563 7 -37.4412 8 -37.4412 9 -42.3225 10 -42.3225
11 -45.3644 12 -45.3644 13 -45.0722 14 -45.1533 15 -45.4023
16 -45.4023 17-100.5406 18-100.5406 19-100.4210 20-100.4210
21 -96.4754 22 -96.4754 23 -96.3996 24 -96.3996 25 -97.8343
26 -97.7322 27 -97.5333 28 -97.5333 29 -97.0002 30 -95.6650
31 -95.9193 32 -95.9193 33 -80.2081 34 -80.2081 35 -80.2771
36 -80.2771 37 -80.2344 38 -80.2344 39 -80.2645 40 -80.2645
41 -80.1934 42 -80.1934 43 -80.3151 44 -80.3151 45 -79.7581
46 -79.7581 47 -79.4174 48 -79.4174 49 -80.1851 50 -78.6524
51 -78.6524 52 -80.2149 53 -80.2149 54 -81.2469 55 -81.2469
56 -79.1753 57 -79.1753 58 -77.4581 59 -76.3214 60 -76.3214
61 -76.3584 62 -76.3584 63 -76.3783 64 -76.3783 65 -76.3807
66 -76.3807 67 -76.2605 68 -76.2605 69 -76.4907 70 -76.4907
71 -76.5958 72 -76.5958 73 -76.2784 74 -76.2784 75 -81.6117
76 -79.4759 77 -81.5784 78 -78.3987 79 -78.3987 80 -81.7020
81 -81.7020 82 -81.6650 83 -81.6650 84 -77.7724 85 -77.7724
86 -79.6052 87 -42.3921 88 -44.2393 89 -41.3030 90 -41.3030
91 -42.6449 92 -42.6449 93 -42.3911 94 -42.3911 95 -43.8342
96 -43.8342 97 -44.5760 98 -44.5760 99 -44.2774 100 -44.2774
101 -42.5532 102 -42.5532 103 -43.2423 104 -43.2423 105 -41.6023
106 -41.3187 107 -45.3286 108 -45.1845 109 -41.4819 110 -45.2808
111 -43.9150 112 -45.2209 113 -42.2276 114 -42.2276 115 -41.2292
116 -41.2292 117 -45.3196 118 -45.3196 119 -44.5862 120 -44.5862
121 -45.2708 122 -45.2708 123 -44.4968 124 -44.4968 125 -41.5833
126 -41.5833 127 -40.1787 128 -40.1787 129 -41.9067 130 -43.1528
E-fermi : -2.3641 XC(G=0): -4.2028 alpha+bet : -3.1975
Fermi energy: -2.3640596795
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8187 2.00000
2 -31.7021 2.00000
3 -31.3866 2.00000
4 -31.3865 2.00000
5 -30.2176 2.00000
6 -30.1898 2.00000
7 -30.1896 2.00000
8 -30.1140 2.00000
9 -28.8938 2.00000
10 -28.8879 2.00000
11 -28.7519 2.00000
12 -28.7462 2.00000
13 -26.1827 2.00000
14 -26.1644 2.00000
15 -26.1048 2.00000
16 -26.0990 2.00000
17 -26.0694 2.00000
18 -26.0644 2.00000
19 -25.8390 2.00000
20 -25.8254 2.00000
21 -25.0594 2.00000
22 -25.0584 2.00000
23 -24.9931 2.00000
24 -24.9914 2.00000
25 -24.9382 2.00000
26 -24.9322 2.00000
27 -24.8352 2.00000
28 -24.8101 2.00000
29 -24.8062 2.00000
30 -24.8038 2.00000
31 -24.7237 2.00000
32 -24.7061 2.00000
33 -24.6607 2.00000
34 -24.6034 2.00000
35 -24.5879 2.00000
36 -24.5047 2.00000
37 -24.4689 2.00000
38 -24.4605 2.00000
39 -24.3732 2.00000
40 -24.3583 2.00000
41 -23.8775 2.00000
42 -23.8742 2.00000
43 -23.5160 2.00000
44 -23.3007 2.00000
45 -23.2992 2.00000
46 -23.0027 2.00000
47 -22.9997 2.00000
48 -22.4255 2.00000
49 -22.4220 2.00000
50 -22.1946 2.00000
51 -20.9486 2.00000
52 -20.9142 2.00000
53 -20.8774 2.00000
54 -20.8763 2.00000
55 -20.7982 2.00000
56 -20.7929 2.00000
57 -20.7767 2.00000
58 -20.7759 2.00000
59 -20.7553 2.00000
60 -20.7531 2.00000
61 -20.7040 2.00000
62 -20.6720 2.00000
63 -17.5417 2.00000
64 -17.2512 2.00000
65 -17.1960 2.00000
66 -17.1492 2.00000
67 -16.7835 2.00000
68 -15.8474 2.00000
69 -15.7585 2.00000
70 -15.7346 2.00000
71 -15.3854 2.00000
72 -15.2953 2.00000
73 -15.2715 2.00000
74 -15.1247 2.00000
75 -15.0905 2.00000
76 -15.0548 2.00000
77 -14.9927 2.00000
78 -14.9671 2.00000
79 -14.9637 2.00000
80 -14.9291 2.00000
81 -14.9176 2.00000
82 -14.8970 2.00000
83 -14.8567 2.00000
84 -14.8134 2.00000
85 -14.8131 2.00000
86 -14.6656 2.00000
87 -14.1973 2.00000
88 -14.1493 2.00000
89 -14.0535 2.00000
90 -14.0270 2.00000
91 -13.9638 2.00000
92 -13.9274 2.00000
93 -13.7768 2.00000
94 -13.7518 2.00000
95 -13.7507 2.00000
96 -13.7364 2.00000
97 -13.7354 2.00000
98 -13.7152 2.00000
99 -13.7126 2.00000
100 -13.6835 2.00000
101 -13.6831 2.00000
102 -13.6613 2.00000
103 -13.6285 2.00000
104 -13.6185 2.00000
105 -13.4633 2.00000
106 -13.4103 2.00000
107 -12.8167 2.00000
108 -12.7975 2.00000
109 -12.7147 2.00000
110 -12.5916 2.00000
111 -12.5289 2.00000
112 -12.5160 2.00000
113 -12.4949 2.00000
114 -12.3258 2.00000
115 -12.3205 2.00000
116 -12.2023 2.00000
117 -12.1162 2.00000
118 -11.9796 2.00000
119 -11.9428 2.00000
120 -11.8988 2.00000
121 -11.8431 2.00000
122 -11.6304 2.00000
123 -11.5797 2.00000
124 -11.3495 2.00000
125 -11.3207 2.00000
126 -11.2577 2.00000
127 -11.2446 2.00000
128 -11.2422 2.00000
129 -11.2230 2.00000
130 -11.1168 2.00000
131 -11.0811 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193338
Edisp (eV): -9.38814
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 111264.60846110842.17298************ -0.00000 0.00000 280.27568
Hartree120343.69928120267.49897************ -0.00000 -0.00000 247.03581
E(xc) -2502.64327 -2504.70442 -2500.69441 0.00000 -0.00000 0.77660
Local ************************224694.12693 0.00000 0.00000 -523.56146
n-local -661.27960 -666.48178 -678.73162 -0.00000 -0.00000 -2.91244
augment 149.25665 159.94137 157.98032 0.00000 -0.00000 -0.11159
Kinetic 10157.44826 10304.14720 10232.68229 0.00000 -0.00000 -0.11036
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.25844 -10.89608 -8.22457 0.00000 0.00000 0.02884
-------------------------------------------------------------------------------------
Total 13.89863 7.25396 0.69396 0.00000 0.00000 1.42110
in kB 6.04372 3.15433 0.30176 0.00000 0.00000 0.61795
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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.765E+02 -.165E+02 -.175E+03 -.838E+02 0.177E+02 0.177E+03 0.754E+01 -.119E+01 -.242E+01 -.100E-01 -.591E-02 -.526E-02
-.352E+02 0.637E+02 -.168E+03 0.389E+02 -.694E+02 0.169E+03 -.380E+01 0.590E+01 -.129E+01 -.564E-02 0.905E-02 -.603E-02
-.352E+02 -.637E+02 -.168E+03 0.389E+02 0.694E+02 0.169E+03 -.380E+01 -.590E+01 -.129E+01 -.564E-02 -.905E-02 -.603E-02
-.756E+01 0.867E+02 0.769E+02 0.728E+01 -.950E+02 -.765E+02 0.420E+00 0.804E+01 -.355E+00 -.508E-02 0.543E-03 -.198E-01
-.756E+01 -.867E+02 0.769E+02 0.728E+01 0.950E+02 -.765E+02 0.420E+00 -.804E+01 -.355E+00 -.508E-02 -.543E-03 -.198E-01
0.661E+01 -.808E+01 0.149E+03 -.929E+01 0.937E+01 -.155E+03 0.264E+01 -.129E+01 0.585E+01 -.114E-01 -.346E-02 -.234E-01
0.661E+01 0.808E+01 0.149E+03 -.929E+01 -.937E+01 -.155E+03 0.264E+01 0.129E+01 0.585E+01 -.114E-01 0.346E-02 -.234E-01
-.199E+02 -.392E-12 0.407E+02 0.228E+02 -.180E-13 -.456E+02 -.291E+01 0.000E+00 0.469E+01 -.125E-02 -.110E-12 -.218E-01
0.838E+02 0.446E-12 -.292E+02 -.921E+02 -.194E-13 0.284E+02 0.815E+01 0.000E+00 0.741E+00 -.244E-02 -.822E-13 -.210E-01
-----------------------------------------------------------------------------------------------
-.160E+02 0.650E-11 -.284E+03 0.131E-11 0.941E-13 -.572E-12 0.160E+02 0.000E+00 0.293E+03 0.973E-02 0.104E-11 -.907E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.29960 8.02780 2.58630 -0.259017 0.000000 -0.022111
4.75173 8.02780 5.05230 0.076148 0.000000 0.168709
5.55455 12.95738 4.83271 -0.006978 -0.056767 0.177205
5.55455 3.09822 4.83271 -0.006978 0.056767 0.177205
0.08633 0.00000 4.99967 0.094187 0.000000 0.221176
3.70524 0.00000 2.63676 -0.026783 0.000000 0.059008
2.79976 5.02978 2.69605 -0.006908 0.103186 0.051132
2.79976 11.02582 2.69605 -0.006908 -0.103186 0.051132
8.98601 11.96585 3.93060 0.111793 -0.092574 -0.244278
8.98601 4.08975 3.93060 0.111793 0.092574 -0.244278
1.23250 11.90046 8.68565 -0.216939 -0.043585 0.045651
1.23250 4.15514 8.68565 -0.216939 0.043585 0.045651
8.30753 0.00000 8.97603 0.094797 0.000000 -0.214237
3.51518 8.02780 8.92380 0.205549 0.000000 0.001543
6.01416 12.18251 8.73747 0.082920 0.355338 0.109745
6.01416 3.87309 8.73747 0.082920 -0.355338 0.109745
8.45867 13.36568 7.19304 0.078620 0.126406 0.080922
8.45867 2.68992 7.19304 0.078620 -0.126406 0.080922
3.73802 10.73133 7.19227 0.411990 -0.300874 -1.067464
3.73802 5.32427 7.19227 0.411990 0.300874 -1.067464
9.49625 5.35691 1.11232 0.015581 -0.117231 -0.261132
9.49625 10.69869 1.11232 0.015581 0.117231 -0.261132
4.68101 2.75472 1.22625 0.066516 -0.139483 -0.537769
4.68101 13.30088 1.22625 0.066516 0.139483 -0.537769
1.52217 8.02780 5.29606 -0.035334 0.000000 -0.259393
7.62182 8.02780 6.79789 0.087076 0.000000 0.135506
2.79792 14.23536 5.88781 0.019645 0.031221 -0.136407
2.79792 1.82024 5.88781 0.019645 -0.031221 -0.136407
6.88846 0.00000 3.68316 0.021655 0.000000 -0.054795
0.71705 0.00000 2.22884 -0.011241 0.000000 -0.214897
5.69403 6.14366 3.00830 -0.048807 -0.037626 -0.110253
5.69403 9.91194 3.00830 -0.048807 0.037626 -0.110253
4.37732 11.93203 7.82239 -0.188023 -0.067601 -0.062305
4.37732 4.12357 7.82239 -0.188023 0.067601 -0.062305
9.11150 12.14735 7.79689 -0.044152 0.115179 -0.015673
9.11150 3.90825 7.79689 -0.044152 -0.115179 -0.015673
7.03225 13.35416 7.63277 0.300769 -0.039840 -0.371165
7.03225 2.70144 7.63277 0.300769 0.039840 -0.371165
9.10987 14.58168 7.83576 -0.268621 -0.064475 -0.089481
9.10987 1.47392 7.83576 -0.268621 0.064475 -0.089481
4.37388 9.50689 7.85325 -0.266569 0.207848 -0.221735
4.37388 6.54871 7.85325 -0.266569 -0.207848 -0.221735
2.30518 10.74869 7.61752 -0.005204 -0.016596 -0.189973
2.30518 5.30691 7.61752 -0.005204 0.016596 -0.189973
8.59403 13.43521 5.75172 -0.061363 -0.010603 0.363833
8.59403 2.62039 5.75172 -0.061363 0.010603 0.363833
3.89713 10.70087 5.73663 -0.127077 0.033085 1.420956
3.89713 5.35473 5.73663 -0.127077 -0.033085 1.420956
1.71327 8.02780 8.13886 -0.456862 0.000000 -0.288454
7.50716 10.84160 4.97462 0.575789 0.498193 0.588413
7.50716 5.21400 4.97462 0.575789 -0.498193 0.588413
1.95621 13.76122 8.53956 0.085900 -0.124074 0.066050
1.95621 2.29438 8.53956 0.085900 0.124074 0.066050
6.83332 10.35638 8.60498 -0.156812 0.037320 0.119064
6.83332 5.69922 8.60498 -0.156812 -0.037320 0.119064
0.76435 11.03305 5.20542 -0.052719 -0.018808 -0.102750
0.76435 5.02255 5.20542 -0.052719 0.018808 -0.102750
2.85364 8.02780 2.33661 -0.202432 0.000000 0.341019
3.94980 3.89127 0.63735 -0.027476 0.120364 -0.007962
3.94980 12.16433 0.63735 -0.027476 -0.120364 -0.007962
8.70427 4.16962 0.77071 -0.086396 -0.052964 0.148997
8.70427 11.88598 0.77071 -0.086396 0.052964 0.148997
1.28037 5.18544 0.65738 0.267589 -0.051894 -0.067769
1.28037 10.87016 0.65738 0.267589 0.051894 -0.067769
8.93898 6.57978 0.52279 -0.269247 0.076250 0.093139
8.93898 9.47582 0.52279 -0.269247 -0.076250 0.093139
4.23106 1.49575 0.59034 0.041660 0.094382 -0.061361
4.23106 14.55985 0.59034 0.041660 -0.094382 -0.061361
6.13696 2.92848 0.95878 0.128240 0.029515 0.082233
6.13696 13.12712 0.95878 0.128240 -0.029515 0.082233
9.51822 5.52553 2.66588 -0.107537 -0.058842 -0.214252
9.51822 10.53007 2.66588 -0.107537 0.058842 -0.214252
4.42701 2.67882 2.71095 -0.224355 0.027668 0.035610
4.42701 13.37678 2.71095 -0.224355 -0.027668 0.035610
5.34735 8.02780 10.08161 -0.232736 0.000000 0.136438
6.45304 0.00000 8.32896 -0.139908 0.000000 0.354865
0.64498 0.00000 9.94537 -0.357522 0.000000 0.481766
0.82101 2.69283 3.52872 0.104321 -0.112168 -0.165288
0.82101 13.36277 3.52872 0.104321 0.112168 -0.165288
5.50527 13.60809 10.11488 0.124694 -0.092589 0.126186
5.50527 2.44751 10.11488 0.124694 0.092589 0.126186
0.56917 10.45411 9.97678 0.076263 0.001263 0.146851
0.56917 5.60149 9.97678 0.076263 -0.001263 0.146851
7.56716 2.98210 3.07647 -0.032377 0.096231 -0.006380
7.56716 13.07350 3.07647 -0.032377 -0.096231 -0.006380
5.53375 0.00000 6.11998 -0.224679 0.000000 0.386997
1.57402 8.02780 7.09480 0.211865 0.000000 0.258163
0.81323 8.02780 8.51113 0.068945 0.000000 0.090056
6.83994 10.53987 4.26977 -0.382179 -0.371359 -0.393771
6.83994 5.51573 4.26977 -0.382179 0.371359 -0.393771
7.79195 10.02444 5.42737 0.018211 -0.074057 0.017456
7.79195 6.03116 5.42737 0.018211 0.074057 0.017456
2.46304 13.88339 7.61321 -0.026950 -0.100344 0.187217
2.46304 2.17221 7.61321 -0.026950 0.100344 0.187217
1.12607 14.25542 8.29840 -0.114364 -0.028055 0.153694
1.12607 1.80018 8.29840 -0.114364 0.028055 0.153694
7.60480 10.17678 8.02208 0.057822 -0.007911 -0.034413
7.60480 5.87882 8.02208 0.057822 0.007911 -0.034413
6.12352 9.76527 8.21615 0.012210 0.131175 0.103805
6.12352 6.29033 8.21615 0.012210 -0.131175 0.103805
0.89281 10.06040 5.07345 0.060578 0.071635 0.034327
0.89281 5.99520 5.07345 0.060578 -0.071635 0.034327
1.20179 11.24386 6.04680 0.042514 -0.081545 -0.132562
1.20179 4.81174 6.04680 0.042514 0.081545 -0.132562
2.57957 8.02780 3.27856 0.000585 0.000000 -0.202012
3.82930 8.02780 2.33365 0.198524 0.000000 -0.120181
5.46918 8.02780 11.05160 -0.008156 0.000000 -0.219147
6.22777 8.02780 9.64782 0.004781 0.000000 0.084697
6.02800 0.00000 7.24540 0.053521 0.000000 0.164001
0.86862 0.00000 10.90029 -0.087211 0.000000 -0.376988
5.67497 0.00000 8.91663 0.156247 0.000000 -0.082284
1.47763 0.00000 9.43339 0.141676 0.000000 0.119628
1.56390 2.45775 4.12121 0.073832 0.098555 0.101115
1.56390 13.59785 4.12121 0.073832 -0.098555 0.101115
0.75262 1.92624 2.87523 -0.050796 0.084176 0.058901
0.75262 14.12936 2.87523 -0.050796 -0.084176 0.058901
4.71123 13.75824 10.67506 0.257213 -0.058632 -0.166604
4.71123 2.29736 10.67506 0.257213 0.058632 -0.166604
6.07713 14.43583 10.16108 -0.131175 -0.216688 0.092562
6.07713 1.61977 10.16108 -0.131175 0.216688 0.092562
9.24770 10.29607 10.27651 0.198699 0.050689 -0.059776
9.24770 5.75953 10.27651 0.198699 -0.050689 -0.059776
1.09055 9.61096 10.16193 -0.056735 0.208350 -0.010873
1.09055 6.44464 10.16193 -0.056735 -0.208350 -0.010873
7.51516 2.00450 3.12550 0.140091 -0.183089 0.075063
7.51516 14.05110 3.12550 0.140091 0.183089 0.075063
7.13299 3.16251 2.16576 -0.037753 0.015325 -0.009205
7.13299 12.89309 2.16576 -0.037753 -0.015325 -0.009205
6.05906 0.00000 5.22667 -0.004143 0.000000 -0.344918
4.55865 0.00000 6.02097 -0.081426 0.000000 -0.083208
-----------------------------------------------------------------------------------
total drift: -0.004678 0.000000 0.009248
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.3725368082 eV
energy without entropy= -660.2840499416 energy(sigma->0) = -660.32829337
d Force = 0.9361401E-01[ 0.680E-02, 0.180E+00] d Energy = 0.9344239E-01 0.172E-03
d Force = 0.2612672E+03[ 0.263E+03, 0.260E+03] d Ewald = 0.2612714E+03-0.420E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8635735E-01 (-0.5075977E+01)
number of electron 559.9999821 magnetization
augmentation part 34.6005076 magnetization
free energy = -0.651070665874E+03 energy without entropy= -0.650986641391E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.6976007E+00 (-0.8065350E+00)
number of electron 559.9999808 magnetization
augmentation part 34.1838724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1600
0.1600
free energy = -0.651768266548E+03 energy without entropy= -0.651740616126E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2185416E+00 (-0.6462141E+00)
number of electron 559.9999837 magnetization
augmentation part 34.2175011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1719
0.2740 0.0697
free energy = -0.651549724929E+03 energy without entropy= -0.651544100375E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3774078E+00 (-0.2948638E+00)
number of electron 559.9999821 magnetization
augmentation part 34.6933642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3904
0.9597 0.1375 0.0741
free energy = -0.651172317091E+03 energy without entropy= -0.651098938326E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2986164E-01 (-0.1181370E+00)
number of electron 559.9999821 magnetization
augmentation part 34.2786392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5761
1.0535 1.0535 0.1237 0.0738
free energy = -0.651202178733E+03 energy without entropy= -0.651136798194E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1007213E-01 (-0.1777274E+00)
number of electron 559.9999820 magnetization
augmentation part 34.7623454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7423
2.0797 0.9783 0.4598 0.1202 0.0739
free energy = -0.651212250865E+03 energy without entropy= -0.651157229495E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.5094552E-01 (-0.8011190E-02)
number of electron 559.9999820 magnetization
augmentation part 34.5857204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.1389 0.9730 0.5138 0.5138 0.0739 0.1203
free energy = -0.651161305345E+03 energy without entropy= -0.651077618683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9902074E-03 (-0.3377322E-02)
number of electron 559.9999820 magnetization
augmentation part 34.5765381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
2.2370 0.9392 0.9392 0.5517 0.0739 0.1203 0.1968
free energy = -0.651160315137E+03 energy without entropy= -0.651074867112E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4158322E-02 (-0.1406407E-02)
number of electron 559.9999821 magnetization
augmentation part 34.5210579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
2.3610 1.1303 1.1303 0.6540 0.6245 0.0739 0.1203 0.1966
free energy = -0.651156156816E+03 energy without entropy= -0.651067538294E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1005114E-02 (-0.1021099E-02)
number of electron 559.9999820 magnetization
augmentation part 34.4679892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
2.4835 1.2263 1.2263 0.6694 0.6694 0.4289 0.0739 0.1203 0.1948
free energy = -0.651157161929E+03 energy without entropy= -0.651068714520E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.8564770E-03 (-0.2618842E-03)
number of electron 559.9999820 magnetization
augmentation part 34.4969941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
2.5800 1.2688 1.2688 0.9087 0.9087 0.5583 0.5091 0.0739 0.1203 0.1954
free energy = -0.651156305452E+03 energy without entropy= -0.651067441098E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4970371E-04 (-0.1063920E-04)
number of electron 559.9999820 magnetization
augmentation part 34.4969941 magnetization
free energy = -0.651156355156E+03 energy without entropy= -0.651067433477E+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 -37.4254 2 -39.0177 3 -38.6387 4 -38.6387 5 -39.1070
6 -37.3291 7 -37.4193 8 -37.4193 9 -42.3004 10 -42.3004
11 -45.3691 12 -45.3691 13 -45.1082 14 -45.1930 15 -45.4029
16 -45.4029 17-100.5596 18-100.5596 19-100.4420 20-100.4420
21 -96.4499 22 -96.4499 23 -96.3904 24 -96.3904 25 -97.8161
26 -97.7560 27 -97.5389 28 -97.5389 29 -97.0072 30 -95.6299
31 -95.9647 32 -95.9647 33 -80.2113 34 -80.2113 35 -80.2999
36 -80.2999 37 -80.2480 38 -80.2480 39 -80.3341 40 -80.3341
41 -80.2570 42 -80.2570 43 -80.2572 44 -80.2572 45 -79.7549
46 -79.7549 47 -79.5245 48 -79.5245 49 -80.2319 50 -78.6170
51 -78.6170 52 -80.2535 53 -80.2535 54 -81.2572 55 -81.2572
56 -79.1646 57 -79.1646 58 -77.4657 59 -76.3118 60 -76.3118
61 -76.3477 62 -76.3477 63 -76.3557 64 -76.3557 65 -76.3689
66 -76.3689 67 -76.2557 68 -76.2557 69 -76.4922 70 -76.4922
71 -76.5067 72 -76.5067 73 -76.2317 74 -76.2317 75 -81.6255
76 -79.4761 77 -81.5981 78 -78.4046 79 -78.4046 80 -81.7068
81 -81.7068 82 -81.6759 83 -81.6759 84 -77.7392 85 -77.7392
86 -79.6179 87 -42.4857 88 -44.2804 89 -41.1309 90 -41.1309
91 -42.6098 92 -42.6098 93 -42.4278 94 -42.4278 95 -43.8773
96 -43.8773 97 -44.5645 98 -44.5645 99 -44.3445 100 -44.3445
101 -42.5420 102 -42.5420 103 -43.2423 104 -43.2423 105 -41.6435
106 -41.2941 107 -45.3752 108 -45.1698 109 -41.5075 110 -45.3667
111 -43.9482 112 -45.1722 113 -42.2372 114 -42.2372 115 -41.2724
116 -41.2724 117 -45.2841 118 -45.2841 119 -44.6282 120 -44.6282
121 -45.2753 122 -45.2753 123 -44.5510 124 -44.5510 125 -41.5483
126 -41.5483 127 -40.1259 128 -40.1259 129 -41.8675 130 -43.1533
E-fermi : -2.3617 XC(G=0): -4.1952 alpha+bet : -3.1975
Fermi energy: -2.3616592269
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8433 2.00000
2 -31.7611 2.00000
3 -31.3901 2.00000
4 -31.3900 2.00000
5 -30.1722 2.00000
6 -30.1685 2.00000
7 -30.1685 2.00000
8 -30.0872 2.00000
9 -28.9537 2.00000
10 -28.9476 2.00000
11 -28.8299 2.00000
12 -28.8241 2.00000
13 -26.1981 2.00000
14 -26.1817 2.00000
15 -26.1043 2.00000
16 -26.0987 2.00000
17 -26.0928 2.00000
18 -26.0878 2.00000
19 -25.8605 2.00000
20 -25.8471 2.00000
21 -25.0037 2.00000
22 -25.0027 2.00000
23 -24.9891 2.00000
24 -24.9799 2.00000
25 -24.9703 2.00000
26 -24.9686 2.00000
27 -24.8276 2.00000
28 -24.8250 2.00000
29 -24.8202 2.00000
30 -24.7790 2.00000
31 -24.7613 2.00000
32 -24.7201 2.00000
33 -24.7031 2.00000
34 -24.6689 2.00000
35 -24.6640 2.00000
36 -24.5692 2.00000
37 -24.5573 2.00000
38 -24.5454 2.00000
39 -24.5351 2.00000
40 -24.4762 2.00000
41 -23.8652 2.00000
42 -23.8620 2.00000
43 -23.5135 2.00000
44 -23.2029 2.00000
45 -23.2015 2.00000
46 -23.0235 2.00000
47 -23.0206 2.00000
48 -22.3905 2.00000
49 -22.3871 2.00000
50 -22.2115 2.00000
51 -20.9441 2.00000
52 -20.9117 2.00000
53 -20.8510 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193369
Edisp (eV): -9.37907
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 111061.16384110686.70075************ -0.00000 0.00000 295.60900
Hartree120147.29100120092.92794************ -0.00000 -0.00000 254.05961
E(xc) -2502.83785 -2504.82775 -2500.94716 0.00000 -0.00000 0.81447
Local ************************224300.65412 -0.00000 -0.00000 -544.43917
n-local -661.78079 -666.27651 -678.94238 -0.00000 -0.00000 -2.80533
augment 149.26512 159.77059 158.37424 0.00000 0.00000 -0.15427
Kinetic 10157.70753 10300.99126 10237.99637 -0.00000 -0.00000 -1.47938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.22721 -10.81988 -8.22434 0.00000 0.00000 0.02119
-------------------------------------------------------------------------------------
Total 12.39082 8.16907 2.54044 0.00000 0.00000 1.62613
in kB 5.38806 3.55226 1.10469 0.00000 0.00000 0.70711
external pressure = 3.35 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
-----------------------------------------------------------------------------------------------
0.120E+03 -.765E-12 0.657E+03 -.120E+03 0.173E-11 -.661E+03 -.421E+00 0.000E+00 0.412E+01 0.300E-01 0.469E-12 -.214E+00
-.667E+02 0.538E-12 0.954E+02 0.679E+02 0.470E-11 -.982E+02 -.108E+01 0.000E+00 0.296E+01 0.956E-02 -.836E-13 -.185E+00
0.583E+02 -.471E+02 0.272E+02 -.589E+02 0.471E+02 -.312E+02 0.617E+00 0.658E-03 0.431E+01 -.604E-02 -.192E-01 -.194E+00
0.583E+02 0.471E+02 0.272E+02 -.589E+02 -.471E+02 -.312E+02 0.617E+00 -.658E-03 0.431E+01 -.604E-02 0.192E-01 -.194E+00
-.720E+02 -.340E-12 0.894E+02 0.722E+02 0.471E-12 -.926E+02 -.156E+00 0.000E+00 0.347E+01 0.836E-02 -.199E-12 -.177E+00
0.969E+02 0.160E-11 0.654E+03 -.968E+02 0.243E-11 -.658E+03 -.131E+00 0.000E+00 0.447E+01 0.258E-01 -.647E-12 -.182E+00
-.529E+02 -.822E+02 0.691E+03 0.532E+02 0.818E+02 -.695E+03 -.187E+00 0.458E+00 0.425E+01 -.170E-01 -.696E-02 -.195E+00
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0.106E+02 -.412E-12 -.305E+03 -.117E+02 -.804E-15 0.303E+03 0.118E+01 0.000E+00 0.200E+01 0.147E-01 0.130E-12 -.370E-01
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0.163E+02 0.760E+01 0.785E+03 -.164E+02 -.849E+01 -.791E+03 0.289E+00 0.780E+00 0.599E+01 -.158E-01 0.916E-02 -.111E+00
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0.784E+02 0.417E-12 0.599E+00 -.787E+02 0.131E-11 -.120E+01 0.201E+00 0.000E+00 0.542E+00 -.280E-02 -.181E-12 -.161E+00
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0.164E+02 0.169E-12 -.685E+02 -.166E+02 0.433E-12 0.677E+02 0.159E+00 0.000E+00 0.929E+00 -.373E-02 0.356E-13 -.277E-01
-.216E+02 -.584E-13 -.231E+03 0.233E+02 -.163E-13 0.239E+03 -.169E+01 0.000E+00 -.817E+01 0.905E-02 0.667E-13 0.240E-02
0.787E+02 -.132E-12 -.175E+03 -.851E+02 0.475E-13 0.180E+03 0.647E+01 0.000E+00 -.492E+01 -.156E-01 0.385E-13 -.231E-01
-.816E+02 -.170E-12 -.102E+03 0.884E+02 -.157E-13 0.979E+02 -.681E+01 0.000E+00 0.440E+01 0.551E-02 0.653E-13 -.118E-01
-.613E+02 0.239E+02 -.460E+01 0.676E+02 -.256E+02 0.970E+01 -.618E+01 0.179E+01 -.498E+01 0.102E-02 0.258E-02 -.198E-01
-.613E+02 -.239E+02 -.460E+01 0.676E+02 0.256E+02 0.970E+01 -.618E+01 -.179E+01 -.498E+01 0.102E-02 -.258E-02 -.198E-01
0.399E+01 0.553E+02 0.136E+03 -.462E+01 -.608E+02 -.141E+03 0.608E+00 0.537E+01 0.481E+01 0.449E-03 0.497E-02 -.176E-01
0.399E+01 -.553E+02 0.136E+03 -.462E+01 0.608E+02 -.141E+03 0.608E+00 -.537E+01 0.481E+01 0.449E-03 -.497E-02 -.176E-01
0.716E+02 -.136E+02 -.192E+03 -.778E+02 0.147E+02 0.196E+03 0.657E+01 -.113E+01 -.432E+01 -.105E-01 -.644E-02 0.413E-03
0.716E+02 0.136E+02 -.192E+03 -.778E+02 -.147E+02 0.196E+03 0.657E+01 0.113E+01 -.432E+01 -.105E-01 0.644E-02 0.413E-03
-.362E+02 -.616E+02 -.159E+03 0.402E+02 0.674E+02 0.159E+03 -.410E+01 -.598E+01 -.146E+00 -.623E-02 -.100E-01 -.650E-02
-.362E+02 0.616E+02 -.159E+03 0.402E+02 -.674E+02 0.159E+03 -.410E+01 0.598E+01 -.146E+00 -.623E-02 0.100E-01 -.650E-02
0.771E+02 0.167E+02 -.173E+03 -.844E+02 -.179E+02 0.175E+03 0.759E+01 0.120E+01 -.224E+01 -.814E-02 0.315E-02 -.431E-02
0.771E+02 -.167E+02 -.173E+03 -.844E+02 0.179E+02 0.175E+03 0.759E+01 -.120E+01 -.224E+01 -.814E-02 -.315E-02 -.431E-02
-.346E+02 0.648E+02 -.166E+03 0.384E+02 -.708E+02 0.167E+03 -.379E+01 0.605E+01 -.116E+01 -.418E-02 0.675E-02 -.518E-02
-.346E+02 -.648E+02 -.166E+03 0.384E+02 0.708E+02 0.167E+03 -.379E+01 -.605E+01 -.116E+01 -.418E-02 -.675E-02 -.518E-02
-.766E+01 0.867E+02 0.764E+02 0.739E+01 -.949E+02 -.760E+02 0.405E+00 0.800E+01 -.379E+00 -.144E-02 0.458E-02 -.196E-01
-.766E+01 -.867E+02 0.764E+02 0.739E+01 0.949E+02 -.760E+02 0.405E+00 -.800E+01 -.379E+00 -.144E-02 -.458E-02 -.196E-01
0.667E+01 -.768E+01 0.148E+03 -.938E+01 0.893E+01 -.153E+03 0.266E+01 -.125E+01 0.575E+01 0.386E-05 0.582E-02 -.207E-01
0.667E+01 0.768E+01 0.148E+03 -.938E+01 -.893E+01 -.153E+03 0.266E+01 0.125E+01 0.575E+01 0.386E-05 -.582E-02 -.207E-01
-.201E+02 -.239E-12 0.398E+02 0.229E+02 0.178E-11 -.446E+02 -.288E+01 0.000E+00 0.455E+01 -.709E-03 -.718E-14 -.229E-01
0.837E+02 -.181E-12 -.290E+02 -.918E+02 0.102E-11 0.282E+02 0.812E+01 0.000E+00 0.770E+00 -.315E-02 -.954E-14 -.219E-01
-----------------------------------------------------------------------------------------------
-.134E+02 0.493E-10 -.279E+03 0.483E-12 0.342E-12 -.382E-11 0.135E+02 0.000E+00 0.289E+03 -.597E-01 0.337E-11 -.982E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.28787 8.02780 2.56624 -0.246031 0.000000 0.014397
4.75419 8.02780 5.05469 0.090485 0.000000 0.141384
5.55092 12.95410 4.82545 0.008717 -0.045871 0.160617
5.55092 3.10150 4.82545 0.008717 0.045871 0.160617
0.09120 0.00000 5.00688 0.105440 0.000000 0.157373
3.70487 0.00000 2.62693 -0.031462 0.000000 0.060592
2.79963 5.03728 2.68472 -0.019963 0.091602 0.058879
2.79963 11.01832 2.68472 -0.019963 -0.091602 0.058879
8.98843 11.96839 3.92175 0.131975 -0.188659 -0.273741
8.98843 4.08721 3.92175 0.131975 0.188659 -0.273741
1.22677 11.89189 8.67161 -0.165006 -0.060739 0.080466
1.22677 4.16371 8.67161 -0.165006 0.060739 0.080466
8.30740 0.00000 8.96478 0.055485 0.000000 -0.152552
3.51703 8.02780 8.91205 0.166365 0.000000 0.053787
6.01090 12.19347 8.72003 0.098125 0.339300 0.173569
6.01090 3.86213 8.72003 0.098125 -0.339300 0.173569
8.45973 13.37149 7.19259 -0.029768 -0.051161 -0.047714
8.45973 2.68411 7.19259 -0.029768 0.051161 -0.047714
3.74434 10.72469 7.18718 -0.060916 -0.044958 -0.341840
3.74434 5.33091 7.18718 -0.060916 0.044958 -0.341840
9.49162 5.35675 1.10162 0.152440 -0.124216 0.035834
9.49162 10.69885 1.10162 0.152440 0.124216 0.035834
4.68000 2.75476 1.22150 0.089170 -0.041379 -0.278113
4.68000 13.30084 1.22150 0.089170 0.041379 -0.278113
1.52451 8.02780 5.28680 -0.023605 0.000000 -0.219533
7.62067 8.02780 6.82077 0.092476 0.000000 0.130780
2.80084 14.23623 5.88935 -0.004576 0.017811 -0.090312
2.80084 1.81937 5.88935 -0.004576 -0.017811 -0.090312
6.88766 0.00000 3.68801 0.019147 0.000000 -0.012961
0.71743 0.00000 2.21686 -0.028734 0.000000 -0.149777
5.69347 6.13802 3.00490 -0.003839 -0.050779 -0.034938
5.69347 9.91758 3.00490 -0.003839 0.050779 -0.034938
4.36652 11.93097 7.82505 -0.094270 -0.068767 -0.068854
4.36652 4.12463 7.82505 -0.094270 0.068767 -0.068854
9.10062 12.14876 7.79857 0.016880 0.086435 0.026405
9.10062 3.90684 7.79857 0.016880 -0.086435 0.026405
7.03109 13.36417 7.62109 0.241115 -0.021716 -0.330096
7.03109 2.69143 7.62109 0.241115 0.021716 -0.330096
9.11033 14.57992 7.83699 -0.173111 0.086911 -0.001878
9.11033 1.47568 7.83699 -0.173111 -0.086911 -0.001878
4.37519 9.50771 7.85228 -0.148531 0.059612 -0.187527
4.37519 6.54789 7.85228 -0.148531 -0.059612 -0.187527
2.30631 10.73926 7.61205 0.088281 -0.031813 -0.235465
2.30631 5.31634 7.61205 0.088281 0.031813 -0.235465
8.60065 13.43876 5.75349 -0.024547 0.014096 0.283781
8.60065 2.61684 5.75349 -0.024547 -0.014096 0.283781
3.90090 10.69994 5.74620 -0.002026 -0.009591 0.707754
3.90090 5.35566 5.74620 -0.002026 0.009591 0.707754
1.70796 8.02780 8.13540 -0.366211 0.000000 -0.148831
7.51570 10.84814 4.98402 0.224318 0.275358 0.268719
7.51570 5.20746 4.98402 0.224318 -0.275358 0.268719
1.95710 13.75660 8.54991 0.044945 -0.133397 0.007315
1.95710 2.29900 8.54991 0.044945 0.133397 0.007315
6.83211 10.36297 8.60734 -0.034733 0.142146 0.140351
6.83211 5.69263 8.60734 -0.034733 -0.142146 0.140351
0.76384 11.03208 5.20159 -0.055737 0.016515 -0.115240
0.76384 5.02352 5.20159 -0.055737 -0.016515 -0.115240
2.84779 8.02780 2.33833 0.056477 0.000000 0.197469
3.95573 3.89668 0.63411 -0.007931 0.089423 -0.016053
3.95573 12.15892 0.63411 -0.007931 -0.089423 -0.016053
8.69864 4.16327 0.77930 0.014201 0.048182 0.065309
8.69864 11.89233 0.77930 0.014201 -0.048182 0.065309
1.28199 5.19201 0.65318 0.086311 -0.079583 -0.145507
1.28199 10.86359 0.65318 0.086311 0.079583 -0.145507
8.93162 6.58039 0.51873 -0.283346 0.039159 -0.034203
8.93162 9.47521 0.51873 -0.283346 -0.039159 -0.034203
4.23617 1.49851 0.58452 0.009082 0.024725 -0.117567
4.23617 14.55709 0.58452 0.009082 -0.024725 -0.117567
6.13980 2.92875 0.96917 0.079430 0.029553 0.040923
6.13980 13.12685 0.96917 0.079430 -0.029553 0.040923
9.52169 5.53547 2.65877 -0.148031 -0.146899 -0.219043
9.52169 10.52013 2.65877 -0.148031 0.146899 -0.219043
4.41626 2.67691 2.71024 -0.198417 0.041288 -0.135826
4.41626 13.37869 2.71024 -0.198417 -0.041288 -0.135826
5.33903 8.02780 10.08535 -0.180310 0.000000 -0.067909
6.44761 0.00000 8.32800 0.037977 0.000000 0.418944
0.63728 0.00000 9.95614 -0.213578 0.000000 0.022320
0.82425 2.69228 3.52732 0.080027 0.015859 -0.068523
0.82425 13.36332 3.52732 0.080027 -0.015859 -0.068523
5.52460 13.59759 10.13540 -0.041035 -0.156873 0.142196
5.52460 2.45801 10.13540 -0.041035 0.156873 0.142196
0.58216 10.46281 9.99850 -0.000111 0.118464 0.073231
0.58216 5.59279 9.99850 -0.000111 -0.118464 0.073231
7.57151 2.98327 3.07074 -0.057229 -0.011816 0.050181
7.57151 13.07233 3.07074 -0.057229 0.011816 0.050181
5.52940 0.00000 6.12788 -0.167137 0.000000 0.204318
1.57469 8.02780 7.09779 0.156228 0.000000 0.120693
0.80948 8.02780 8.51051 0.040833 0.000000 0.078859
6.83470 10.54082 4.27125 -0.084989 -0.240867 -0.111355
6.83470 5.51478 4.27125 -0.084989 0.240867 -0.111355
7.80051 10.02663 5.43198 0.011311 -0.004195 -0.018910
7.80051 6.02897 5.43198 0.011311 0.004195 -0.018910
2.46013 13.88082 7.62249 -0.014741 -0.095547 0.183514
2.46013 2.17478 7.62249 -0.014741 0.095547 0.183514
1.12515 14.24948 8.31146 -0.085881 -0.021333 0.161555
1.12515 1.80612 8.31146 -0.085881 0.021333 0.161555
7.60443 10.17494 8.02557 -0.001532 0.001597 -0.005795
7.60443 5.88066 8.02557 -0.001532 -0.001597 -0.005795
6.12335 9.77290 8.22563 -0.062415 0.037313 0.051338
6.12335 6.28270 8.22563 -0.062415 -0.037313 0.051338
0.89208 10.05975 5.06831 0.068333 0.066239 0.043590
0.89208 5.99585 5.06831 0.068333 -0.066239 0.043590
1.20276 11.24672 6.04111 0.055934 -0.107458 -0.134290
1.20276 4.80888 6.04111 0.055934 0.107458 -0.134290
2.58684 8.02780 3.28022 -0.098743 0.000000 -0.038015
3.82669 8.02780 2.33169 0.048805 0.000000 -0.156211
5.46269 8.02780 11.05220 0.013326 0.000000 -0.088242
6.21933 8.02780 9.64652 -0.064597 0.000000 0.137232
6.02491 0.00000 7.24174 -0.018279 0.000000 0.159308
0.85899 0.00000 10.90534 -0.016111 0.000000 -0.101509
5.67433 0.00000 8.91879 0.076375 0.000000 -0.037007
1.47422 0.00000 9.43977 -0.076150 0.000000 0.276702
1.56492 2.46110 4.12311 0.096891 0.078232 0.095759
1.56492 13.59450 4.12311 0.096891 -0.078232 0.095759
0.75263 1.92771 2.87888 -0.039167 -0.037283 -0.045617
0.75263 14.12789 2.87888 -0.039167 0.037283 -0.045617
4.71213 13.75012 10.67383 0.371288 -0.068643 -0.236501
4.71213 2.30548 10.67383 0.371288 0.068643 -0.236501
6.07716 14.43602 10.16612 -0.087072 -0.158213 0.100874
6.07716 1.61958 10.16612 -0.087072 0.158213 0.100874
9.25341 10.30254 10.27455 0.209921 0.037276 -0.050775
9.25341 5.75306 10.27455 0.209921 -0.037276 -0.050775
1.09189 9.61214 10.16166 -0.005324 0.122515 0.018193
1.09189 6.44346 10.16166 -0.005324 -0.122515 0.018193
7.52086 2.00443 3.12341 0.143823 -0.113263 0.073871
7.52086 14.05117 3.12341 0.143823 0.113263 0.073871
7.12643 3.15862 2.16251 -0.037325 0.024261 -0.014061
7.12643 12.89698 2.16251 -0.037325 -0.024261 -0.014061
6.06450 0.00000 5.23465 -0.084898 0.000000 -0.290033
4.55381 0.00000 6.02552 -0.045476 0.000000 -0.080542
-----------------------------------------------------------------------------------
total drift: -0.002793 0.000000 0.026784
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.5354226433 eV
energy without entropy= -660.4465009648 energy(sigma->0) = -660.49096180
d Force = 0.1622129E+00[ 0.113E+00, 0.212E+00] d Energy = 0.1628858E+00-0.673E-03
d Force = 0.1688713E+03[ 0.169E+03, 0.168E+03] d Ewald = 0.1688723E+03-0.109E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.162886 1 .order -0.162213 -0.211519 -0.112907
(g-gl).g = 0.729E+00 g.g = 0.823E+00 gl.gl = 0.853E+00
g(Force) = 0.823E+00 g(Stress)= 0.000E+00 ortho = 0.204E-01
gamma = 0.85506
trial = 0.25161
opt step = 0.51732 (harmonic = 0.53969) maximal distance =0.04704181
next E = -660.595832 (d E = -0.22330)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2350548E-01 (-0.5659066E+01)
number of electron 559.9999770 magnetization
augmentation part 34.6019925 magnetization
free energy = -0.651132799975E+03 energy without entropy= -0.651048947297E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.7126182E+00 (-0.7930421E+00)
number of electron 559.9999755 magnetization
augmentation part 34.1886726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1516
0.1516
free energy = -0.651845418196E+03 energy without entropy= -0.651825140436E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2668824E+00 (-0.6681828E+00)
number of electron 559.9999786 magnetization
augmentation part 34.2215529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1743
0.2798 0.0688
free energy = -0.651578535799E+03 energy without entropy= -0.651569726641E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3008414E+00 (-0.3826698E+00)
number of electron 559.9999768 magnetization
augmentation part 34.7748675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3829
0.9573 0.1185 0.0728
free energy = -0.651277694410E+03 energy without entropy= -0.651222407682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7124862E-02 (-0.1590593E+00)
number of electron 559.9999770 magnetization
augmentation part 34.2948619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5409
0.9911 0.9911 0.1090 0.0724
free energy = -0.651270569548E+03 energy without entropy= -0.651201452606E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1241171E-01 (-0.1159302E+00)
number of electron 559.9999769 magnetization
augmentation part 34.7049172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.1183 0.9726 0.4788 0.1069 0.0724
free energy = -0.651258157839E+03 energy without entropy= -0.651189725003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2407537E-01 (-0.2965404E-02)
number of electron 559.9999768 magnetization
augmentation part 34.5803726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7317
2.1716 0.9648 0.5372 0.5372 0.0724 0.1070
free energy = -0.651234082470E+03 energy without entropy= -0.651149643332E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1479030E-02 (-0.3964378E-02)
number of electron 559.9999769 magnetization
augmentation part 34.5604790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.2475 0.9341 0.9341 0.5453 0.0724 0.1070 0.2024
free energy = -0.651232603440E+03 energy without entropy= -0.651146055109E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2520729E-02 (-0.1227231E-02)
number of electron 559.9999769 magnetization
augmentation part 34.5180938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
2.3490 1.0490 1.0490 0.5437 0.5437 0.0724 0.1070 0.1983
free energy = -0.651230082711E+03 energy without entropy= -0.651141356404E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2077054E-03 (-0.1570669E-03)
number of electron 559.9999769 magnetization
augmentation part 34.5006788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7830
2.4981 1.1909 1.1909 0.7364 0.5950 0.4601 0.0724 0.1070 0.1961
free energy = -0.651230290416E+03 energy without entropy= -0.651141145722E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6840125E-04 (-0.2122695E-04)
number of electron 559.9999769 magnetization
augmentation part 34.5006788 magnetization
free energy = -0.651230222015E+03 energy without entropy= -0.651141213474E+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 -37.3781 2 -39.0825 3 -38.6416 4 -38.6416 5 -39.1319
6 -37.3007 7 -37.3977 8 -37.3977 9 -42.2770 10 -42.2770
11 -45.3734 12 -45.3734 13 -45.1465 14 -45.2348 15 -45.4022
16 -45.4022 17-100.5765 18-100.5765 19-100.4615 20-100.4615
21 -96.4276 22 -96.4276 23 -96.3823 24 -96.3823 25 -97.7967
26 -97.7810 27 -97.5426 28 -97.5426 29 -97.0139 30 -95.5915
31 -96.0149 32 -96.0149 33 -80.2099 34 -80.2099 35 -80.3204
36 -80.3204 37 -80.2593 38 -80.2593 39 -80.4053 40 -80.4053
41 -80.3227 42 -80.3227 43 -80.1940 44 -80.1940 45 -79.7493
46 -79.7493 47 -79.6383 48 -79.6383 49 -80.2802 50 -78.5801
51 -78.5801 52 -80.2910 53 -80.2910 54 -81.2653 55 -81.2653
56 -79.1524 57 -79.1524 58 -77.4758 59 -76.3053 60 -76.3053
61 -76.3418 62 -76.3418 63 -76.3311 64 -76.3311 65 -76.3592
66 -76.3592 67 -76.2519 68 -76.2519 69 -76.4885 70 -76.4885
71 -76.4165 72 -76.4165 73 -76.1858 74 -76.1858 75 -81.6398
76 -79.4744 77 -81.6176 78 -78.4095 79 -78.4095 80 -81.7063
81 -81.7063 82 -81.6839 83 -81.6839 84 -77.7032 85 -77.7032
86 -79.6294 87 -42.5866 88 -44.3212 89 -40.9666 90 -40.9666
91 -42.5716 92 -42.5716 93 -42.4640 94 -42.4640 95 -43.9194
96 -43.9194 97 -44.5491 98 -44.5491 99 -44.4136 100 -44.4136
101 -42.5292 102 -42.5292 103 -43.2409 104 -43.2409 105 -41.6885
106 -41.2722 107 -45.4244 108 -45.1544 109 -41.5355 110 -45.4590
111 -43.9802 112 -45.1226 113 -42.2455 114 -42.2455 115 -41.3184
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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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193350
Edisp (eV): -9.36969
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 110844.99709110520.90759************ 0.00000 -0.00000 312.55376
Hartree119940.98278119909.51130************ 0.00000 -0.00000 261.85542
E(xc) -2503.01580 -2504.92937 -2501.18145 0.00000 -0.00000 0.85618
Local ************************223884.85096 0.00000 -0.00000 -567.56977
n-local -662.34328 -666.12530 -679.07048 0.00000 -0.00000 -2.74647
augment 149.29902 159.61124 158.76242 0.00000 0.00000 -0.20202
Kinetic 10158.36761 10298.03901 10243.36675 -0.00000 -0.00000 -2.96063
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.19276 -10.73780 -8.22208 0.00000 0.00000 0.01209
-------------------------------------------------------------------------------------
Total 11.07079 9.33498 5.04189 0.00000 0.00000 1.79856
in kB 4.81405 4.05925 2.19243 0.00000 0.00000 0.78209
external pressure = 3.69 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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.674E+02 -.268E+02 -.615E+02 0.737E+02 0.285E+02 0.568E+02 -.634E+01 -.163E+01 0.468E+01 -.110E-02 0.143E-02 -.115E-01
0.236E+02 0.458E+02 -.864E+02 -.293E+02 -.505E+02 0.835E+02 0.551E+01 0.462E+01 0.287E+01 -.157E-02 -.140E-02 -.109E-01
0.236E+02 -.458E+02 -.864E+02 -.293E+02 0.505E+02 0.835E+02 0.551E+01 -.462E+01 0.287E+01 -.157E-02 0.140E-02 -.109E-01
-.174E+01 0.790E+02 0.108E+02 0.274E+01 -.866E+02 -.120E+02 -.912E+00 0.764E+01 0.126E+01 0.163E-03 -.951E-03 -.120E-01
-.174E+01 -.790E+02 0.108E+02 0.274E+01 0.866E+02 -.120E+02 -.912E+00 -.764E+01 0.126E+01 0.163E-03 0.951E-03 -.120E-01
-.253E+02 -.159E+02 -.860E+02 0.292E+02 0.178E+02 0.931E+02 -.382E+01 -.201E+01 -.717E+01 0.917E-03 -.149E-02 -.111E-01
-.253E+02 0.159E+02 -.860E+02 0.292E+02 -.178E+02 0.931E+02 -.382E+01 0.201E+01 -.717E+01 0.917E-03 0.149E-02 -.111E-01
0.185E+02 0.354E-13 0.132E+01 -.212E+02 -.151E-15 0.660E+01 0.242E+01 0.000E+00 -.778E+01 -.226E-03 0.744E-14 -.108E-01
-.812E+02 0.266E-12 0.115E+03 0.892E+02 0.632E-15 -.116E+03 -.808E+01 0.000E+00 0.447E+00 0.598E-04 -.315E-14 -.752E-02
-.112E+02 0.103E-12 -.232E+03 0.121E+02 -.251E-14 0.240E+03 -.867E+00 0.000E+00 -.840E+01 0.749E-03 0.352E-13 -.194E-03
-.803E+02 -.156E-12 -.114E+03 0.872E+02 0.149E-14 0.110E+03 -.706E+01 0.000E+00 0.379E+01 -.895E-04 0.816E-13 -.701E-02
0.157E+02 -.146E-12 -.693E+02 -.159E+02 -.167E-14 0.686E+02 0.640E-01 0.000E+00 0.771E+00 -.270E-02 -.267E-13 -.160E-01
-.217E+02 -.296E-12 -.232E+03 0.235E+02 0.183E-14 0.240E+03 -.172E+01 0.000E+00 -.836E+01 0.502E-02 -.196E-13 0.780E-03
0.788E+02 -.628E-13 -.176E+03 -.853E+02 -.847E-15 0.181E+03 0.648E+01 0.000E+00 -.499E+01 -.100E-01 0.157E-13 -.151E-01
-.810E+02 0.127E-12 -.102E+03 0.874E+02 0.155E-14 0.983E+02 -.664E+01 0.000E+00 0.432E+01 0.365E-02 -.230E-13 -.734E-02
-.612E+02 0.236E+02 -.514E+01 0.675E+02 -.253E+02 0.103E+02 -.618E+01 0.176E+01 -.503E+01 0.430E-03 0.279E-02 -.989E-02
-.612E+02 -.236E+02 -.514E+01 0.675E+02 0.253E+02 0.103E+02 -.618E+01 -.176E+01 -.503E+01 0.430E-03 -.279E-02 -.989E-02
0.426E+01 0.561E+02 0.135E+03 -.491E+01 -.618E+02 -.141E+03 0.649E+00 0.549E+01 0.489E+01 -.312E-03 0.438E-02 -.927E-02
0.426E+01 -.561E+02 0.135E+03 -.491E+01 0.618E+02 -.141E+03 0.649E+00 -.549E+01 0.489E+01 -.312E-03 -.438E-02 -.927E-02
0.724E+02 -.137E+02 -.190E+03 -.785E+02 0.147E+02 0.194E+03 0.659E+01 -.111E+01 -.406E+01 -.639E-02 -.466E-02 -.276E-03
0.724E+02 0.137E+02 -.190E+03 -.785E+02 -.147E+02 0.194E+03 0.659E+01 0.111E+01 -.406E+01 -.639E-02 0.466E-02 -.276E-03
-.349E+02 -.628E+02 -.157E+03 0.388E+02 0.688E+02 0.157E+03 -.399E+01 -.612E+01 -.407E-01 -.365E-02 -.653E-02 -.427E-02
-.349E+02 0.628E+02 -.157E+03 0.388E+02 -.688E+02 0.157E+03 -.399E+01 0.612E+01 -.407E-01 -.365E-02 0.653E-02 -.427E-02
0.775E+02 0.169E+02 -.171E+03 -.849E+02 -.181E+02 0.173E+03 0.762E+01 0.121E+01 -.203E+01 -.293E-02 -.383E-04 -.322E-02
0.775E+02 -.169E+02 -.171E+03 -.849E+02 0.181E+02 0.173E+03 0.762E+01 -.121E+01 -.203E+01 -.293E-02 0.383E-04 -.322E-02
-.340E+02 0.660E+02 -.164E+03 0.378E+02 -.721E+02 0.165E+03 -.376E+01 0.620E+01 -.102E+01 0.205E-03 0.181E-02 -.352E-02
-.340E+02 -.660E+02 -.164E+03 0.378E+02 0.721E+02 0.165E+03 -.376E+01 -.620E+01 -.102E+01 0.205E-03 -.181E-02 -.352E-02
-.775E+01 0.867E+02 0.759E+02 0.750E+01 -.948E+02 -.755E+02 0.390E+00 0.795E+01 -.404E+00 -.744E-03 0.382E-02 -.110E-01
-.775E+01 -.867E+02 0.759E+02 0.750E+01 0.948E+02 -.755E+02 0.390E+00 -.795E+01 -.404E+00 -.744E-03 -.382E-02 -.110E-01
0.670E+01 -.724E+01 0.146E+03 -.943E+01 0.846E+01 -.152E+03 0.268E+01 -.121E+01 0.564E+01 -.264E-03 0.534E-02 -.131E-01
0.670E+01 0.724E+01 0.146E+03 -.943E+01 -.846E+01 -.152E+03 0.268E+01 0.121E+01 0.564E+01 -.264E-03 -.534E-02 -.131E-01
-.202E+02 0.788E-13 0.388E+02 0.229E+02 0.556E-15 -.434E+02 -.285E+01 0.000E+00 0.441E+01 -.590E-04 -.359E-13 -.117E-01
0.835E+02 -.248E-12 -.288E+02 -.916E+02 0.194E-14 0.279E+02 0.809E+01 0.000E+00 0.801E+00 -.181E-02 0.169E-13 -.108E-01
-----------------------------------------------------------------------------------------------
-.110E+02 0.542E-10 -.279E+03 0.142E-13 -.881E-13 0.419E-11 0.109E+02 0.000E+00 0.285E+03 0.851E-01 0.276E-12 -.546E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.27549 8.02780 2.54505 -0.231865 0.000000 0.048360
4.75680 8.02780 5.05721 0.105799 0.000000 0.112263
5.54709 12.95065 4.81778 0.024697 -0.034798 0.143257
5.54709 3.10495 4.81778 0.024697 0.034798 0.143257
0.09634 0.00000 5.01449 0.116891 0.000000 0.093296
3.70448 0.00000 2.61654 -0.035562 0.000000 0.061019
2.79949 5.04521 2.67276 -0.035297 0.079724 0.064952
2.79949 11.01039 2.67276 -0.035297 -0.079724 0.064952
8.99098 11.97108 3.91241 0.152957 -0.288065 -0.301473
8.99098 4.08452 3.91241 0.152957 0.288065 -0.301473
1.22073 11.88283 8.65679 -0.109880 -0.076996 0.117889
1.22073 4.17277 8.65679 -0.109880 0.076996 0.117889
8.30726 0.00000 8.95290 0.019329 0.000000 -0.097863
3.51898 8.02780 8.89965 0.127028 0.000000 0.103815
6.00746 12.20505 8.70161 0.111545 0.320734 0.241007
6.00746 3.85055 8.70161 0.111545 -0.320734 0.241007
8.46085 13.37762 7.19213 -0.148045 -0.247141 -0.183536
8.46085 2.67798 7.19213 -0.148045 0.247141 -0.183536
3.75102 10.71769 7.18180 -0.563541 0.235769 0.504362
3.75102 5.33791 7.18180 -0.563541 -0.235769 0.504362
9.48673 5.35658 1.09032 0.288528 -0.135907 0.327315
9.48673 10.69902 1.09032 0.288528 0.135907 0.327315
4.67894 2.75479 1.21649 0.108226 0.065702 -0.009682
4.67894 13.30081 1.21649 0.108226 -0.065702 -0.009682
1.52698 8.02780 5.27703 -0.010190 0.000000 -0.180016
7.61946 8.02780 6.84493 0.097733 0.000000 0.125583
2.80393 14.23716 5.89098 -0.028750 0.003899 -0.045322
2.80393 1.81844 5.89098 -0.028750 -0.003899 -0.045322
6.88683 0.00000 3.69313 0.015959 0.000000 0.028854
0.71784 0.00000 2.20420 -0.046020 0.000000 -0.084905
5.69288 6.13206 3.00131 0.042810 -0.063804 0.043572
5.69288 9.92354 3.00131 0.042810 0.063804 0.043572
4.35510 11.92986 7.82785 0.005338 -0.076468 -0.078026
4.35510 4.12574 7.82785 0.005338 0.076468 -0.078026
9.08913 12.15026 7.80034 0.079731 0.058790 0.069914
9.08913 3.90534 7.80034 0.079731 -0.058790 0.069914
7.02987 13.37475 7.60875 0.181354 -0.000467 -0.288099
7.02987 2.68085 7.60875 0.181354 0.000467 -0.288099
9.11081 14.57805 7.83828 -0.069657 0.252163 0.095982
9.11081 1.47755 7.83828 -0.069657 -0.252163 0.095982
4.37657 9.50857 7.85126 -0.019721 -0.103466 -0.146680
4.37657 6.54703 7.85126 -0.019721 0.103466 -0.146680
2.30750 10.72930 7.60628 0.179069 -0.047523 -0.280409
2.30750 5.32630 7.60628 0.179069 0.047523 -0.280409
8.60763 13.44251 5.75536 0.015570 0.039265 0.198537
8.60763 2.61309 5.75536 0.015570 -0.039265 0.198537
3.90489 10.69895 5.75630 0.140665 -0.051776 -0.128994
3.90489 5.35665 5.75630 0.140665 0.051776 -0.128994
1.70235 8.02780 8.13175 -0.268176 0.000000 0.014715
7.52472 10.85504 4.99396 -0.108949 0.057143 -0.023194
7.52472 5.20056 4.99396 -0.108949 -0.057143 -0.023194
1.95804 13.75172 8.56083 0.000800 -0.142886 -0.055761
1.95804 2.30388 8.56083 0.000800 0.142886 -0.055761
6.83082 10.36993 8.60983 0.099340 0.253235 0.161869
6.83082 5.68567 8.60983 0.099340 -0.253235 0.161869
0.76330 11.03105 5.19755 -0.058541 0.053079 -0.128710
0.76330 5.02455 5.19755 -0.058541 -0.053079 -0.128710
2.84162 8.02780 2.34013 0.322631 0.000000 0.045341
3.96199 3.90238 0.63068 0.014609 0.054052 -0.021381
3.96199 12.15322 0.63068 0.014609 -0.054052 -0.021381
8.69268 4.15656 0.78838 0.133487 0.176537 -0.014180
8.69268 11.89904 0.78838 0.133487 -0.176537 -0.014180
1.28370 5.19894 0.64875 -0.115889 -0.109710 -0.218142
1.28370 10.85666 0.64875 -0.115889 0.109710 -0.218142
8.92386 6.58103 0.51444 -0.291963 -0.013225 -0.155416
8.92386 9.47457 0.51444 -0.291963 0.013225 -0.155416
4.24156 1.50144 0.57838 -0.022243 -0.050775 -0.176733
4.24156 14.55416 0.57838 -0.022243 0.050775 -0.176733
6.14281 2.92904 0.98015 0.024960 0.028143 -0.010600
6.14281 13.12656 0.98015 0.024960 -0.028143 -0.010600
9.52535 5.54597 2.65126 -0.191765 -0.239327 -0.226620
9.52535 10.50963 2.65126 -0.191765 0.239327 -0.226620
4.40491 2.67490 2.70949 -0.170004 0.056449 -0.312647
4.40491 13.38070 2.70949 -0.170004 -0.056449 -0.312647
5.33024 8.02780 10.08929 -0.127622 0.000000 -0.286437
6.44188 0.00000 8.32699 0.228717 0.000000 0.497195
0.62916 0.00000 9.96750 -0.078562 0.000000 -0.470845
0.82767 2.69170 3.52585 0.056510 0.156196 0.035964
0.82767 13.36390 3.52585 0.056510 -0.156196 0.035964
5.54501 13.58650 10.15707 -0.228760 -0.192866 0.174956
5.54501 2.46910 10.15707 -0.228760 0.192866 0.174956
0.59587 10.47200 10.02144 -0.095412 0.216777 0.011944
0.59587 5.58360 10.02144 -0.095412 -0.216777 0.011944
7.57611 2.98451 3.06469 -0.083670 -0.126359 0.110908
7.57611 13.07109 3.06469 -0.083670 0.126359 0.110908
5.52481 0.00000 6.13622 -0.106482 0.000000 0.008767
1.57540 8.02780 7.10095 0.096722 0.000000 -0.035147
0.80552 8.02780 8.50985 0.011324 0.000000 0.065592
6.82917 10.54183 4.27281 0.191096 -0.120852 0.141646
6.82917 5.51377 4.27281 0.191096 0.120852 0.141646
7.80956 10.02896 5.43685 0.003132 0.070662 -0.057103
7.80956 6.02664 5.43685 0.003132 -0.070662 -0.057103
2.45706 13.87810 7.63228 -0.002104 -0.090770 0.181565
2.45706 2.17750 7.63228 -0.002104 0.090770 0.181565
1.12417 14.24322 8.32526 -0.055173 -0.015296 0.170497
1.12417 1.81238 8.32526 -0.055173 0.015296 0.170497
7.60404 10.17301 8.02925 -0.066003 0.013402 0.025966
7.60404 5.88259 8.02925 -0.066003 -0.013402 0.025966
6.12316 9.78096 8.23565 -0.144919 -0.063606 -0.003023
6.12316 6.27464 8.23565 -0.144919 0.063606 -0.003023
0.89131 10.05907 5.06288 0.076779 0.060717 0.053803
0.89131 5.99653 5.06288 0.076779 -0.060717 0.053803
1.20377 11.24975 6.03510 0.069710 -0.134740 -0.136707
1.20377 4.80585 6.03510 0.069710 0.134740 -0.136707
2.59452 8.02780 3.28197 -0.198871 0.000000 0.134572
3.82393 8.02780 2.32962 -0.105673 0.000000 -0.193166
5.45584 8.02780 11.05284 0.037790 0.000000 0.052561
6.21041 8.02780 9.64515 -0.137536 0.000000 0.193008
6.02166 0.00000 7.23787 -0.093811 0.000000 0.155887
0.84883 0.00000 10.91067 0.063177 0.000000 0.202443
5.67365 0.00000 8.92107 -0.010011 0.000000 0.009967
1.47061 0.00000 9.44651 -0.295911 0.000000 0.436766
1.56601 2.46463 4.12512 0.120232 0.056833 0.090218
1.56601 13.59097 4.12512 0.120232 -0.056833 0.090218
0.75264 1.92926 2.88273 -0.028223 -0.170472 -0.158527
0.75264 14.12634 2.88273 -0.028223 0.170472 -0.158527
4.71308 13.74155 10.67252 0.520974 -0.088582 -0.319436
4.71308 2.31405 10.67252 0.520974 0.088582 -0.319436
6.07719 14.43622 10.17145 -0.058535 -0.123024 0.102355
6.07719 1.61938 10.17145 -0.058535 0.123024 0.102355
9.25943 10.30938 10.27248 0.246807 0.031322 -0.047602
9.25943 5.74622 10.27248 0.246807 -0.031322 -0.047602
1.09331 9.61339 10.16137 0.037292 0.051171 0.039010
1.09331 6.44221 10.16137 0.037292 -0.051171 0.039010
7.52687 2.00437 3.12120 0.147590 -0.039438 0.072371
7.52687 14.05123 3.12120 0.147590 0.039438 0.072371
7.11951 3.15452 2.15908 -0.036102 0.033225 -0.016440
7.11951 12.90108 2.15908 -0.036102 -0.033225 -0.016440
6.07024 0.00000 5.24309 -0.169695 0.000000 -0.236217
4.54869 0.00000 6.03032 -0.008433 0.000000 -0.076240
-----------------------------------------------------------------------------------
total drift: -0.002035 0.000000 0.016969
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.5999167269 eV
energy without entropy= -660.5109081856 energy(sigma->0) = -660.55541246
d Force = 0.6386705E-01[ 0.850E-02, 0.119E+00] d Energy = 0.6449408E-01-0.627E-03
d Force = 0.1796791E+03[ 0.180E+03, 0.179E+03] d Ewald = 0.1796808E+03-0.175E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6566436E-01 (-0.2552658E+01)
number of electron 559.9999846 magnetization
augmentation part 34.5570685 magnetization
free energy = -0.651295954779E+03 energy without entropy= -0.651208478517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3048306E+00 (-0.2693549E+00)
number of electron 559.9999833 magnetization
augmentation part 34.2243342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1057
0.1057
free energy = -0.651600785330E+03 energy without entropy= -0.651573540770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2239364E+00 (-0.3359077E+00)
number of electron 559.9999851 magnetization
augmentation part 34.5458743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3824
0.6985 0.0662
free energy = -0.651376848922E+03 energy without entropy= -0.651302694535E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1562153E+00 (-0.2286456E+00)
number of electron 559.9999842 magnetization
augmentation part 34.8524820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3774
0.9530 0.0695 0.1098
free energy = -0.651533064223E+03 energy without entropy= -0.651501320406E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1789422E+00 (-0.7942388E-01)
number of electron 559.9999845 magnetization
augmentation part 34.5277216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4182
1.0395 0.4519 0.0690 0.1123
free energy = -0.651354122053E+03 energy without entropy= -0.651276633003E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1011148E-01 (-0.2196691E-01)
number of electron 559.9999845 magnetization
augmentation part 34.5490582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
1.6328 0.9458 0.2304 0.0690 0.1114
free energy = -0.651344010568E+03 energy without entropy= -0.651256735464E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1103847E-02 (-0.6878977E-02)
number of electron 559.9999845 magnetization
augmentation part 34.4757538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.0132 1.0202 0.6409 0.2269 0.0690 0.1106
free energy = -0.651342906721E+03 energy without entropy= -0.651254686938E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1720805E-02 (-0.2095631E-02)
number of electron 559.9999844 magnetization
augmentation part 34.5359708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
2.3788 0.9759 0.9759 0.5261 0.2277 0.0690 0.1105
free energy = -0.651341185916E+03 energy without entropy= -0.651252234830E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1776980E-03 (-0.4067899E-03)
number of electron 559.9999845 magnetization
augmentation part 34.5224532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
2.4558 1.0497 1.0497 0.5763 0.5763 0.0690 0.1105 0.2280
free energy = -0.651341008218E+03 energy without entropy= -0.651251784137E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3605853E-04 (-0.5731727E-04)
number of electron 559.9999845 magnetization
augmentation part 34.5224532 magnetization
free energy = -0.651341044276E+03 energy without entropy= -0.651251996498E+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 -37.3688 2 -39.0915 3 -38.6473 4 -38.6473 5 -39.1487
6 -37.2933 7 -37.3981 8 -37.3981 9 -42.2841 10 -42.2841
11 -45.4080 12 -45.4080 13 -45.1257 14 -45.2333 15 -45.4286
16 -45.4286 17-100.5837 18-100.5837 19-100.4588 20-100.4588
21 -96.4317 22 -96.4317 23 -96.3766 24 -96.3766 25 -97.7933
26 -97.7941 27 -97.5390 28 -97.5390 29 -97.0297 30 -95.5901
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193403
Edisp (eV): -9.36428
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 110731.87531110391.19697************ 0.00000 -0.00000 306.48037
Hartree119815.22491119788.33456************ -0.00000 -0.00000 264.38168
E(xc) -2503.20270 -2505.11115 -2501.45485 -0.00000 -0.00000 0.86966
Local ************************223613.34965 0.00000 -0.00000 -565.71975
n-local -662.39382 -667.18312 -679.29046 0.00000 -0.00000 -2.97736
augment 149.40806 159.68831 159.14075 0.00000 -0.00000 -0.21756
Kinetic 10158.11476 10298.91311 10248.12698 -0.00000 -0.00000 -3.03007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.16471 -10.70264 -8.20254 -0.00000 0.00000 0.00249
-------------------------------------------------------------------------------------
Total 14.38135 9.07890 6.70848 0.00000 0.00000 -0.21053
in kB 6.25362 3.94789 2.91713 0.00000 0.00000 -0.09155
external pressure = 4.37 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
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0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.344E+02 -.294E+02 0.627E+02 -.377E+02 0.310E+02 -.662E+02 0.356E+01 -.149E+01 0.371E+01 -.130E-02 0.312E-03 0.186E-01
-.239E+02 0.781E+02 -.480E+02 0.263E+02 -.847E+02 0.517E+02 -.241E+01 0.676E+01 -.370E+01 0.892E-03 0.533E-03 0.184E-01
-.239E+02 -.781E+02 -.480E+02 0.263E+02 0.847E+02 0.517E+02 -.241E+01 -.676E+01 -.370E+01 0.892E-03 -.533E-03 0.184E-01
-.402E+02 -.205E+02 -.484E+02 0.429E+02 0.211E+02 0.439E+02 -.269E+01 -.649E+00 0.454E+01 0.134E-02 0.399E-03 0.142E-01
-.402E+02 0.205E+02 -.484E+02 0.429E+02 -.211E+02 0.439E+02 -.269E+01 0.649E+00 0.454E+01 0.134E-02 -.399E-03 0.142E-01
0.265E+02 -.392E+02 -.105E+03 -.328E+02 0.429E+02 0.103E+03 0.626E+01 -.378E+01 0.170E+01 -.361E-02 0.202E-02 0.127E-01
0.265E+02 0.392E+02 -.105E+03 -.328E+02 -.429E+02 0.103E+03 0.626E+01 0.378E+01 0.170E+01 -.361E-02 -.202E-02 0.127E-01
-.671E+02 0.274E+02 -.616E+02 0.733E+02 -.291E+02 0.569E+02 -.629E+01 0.170E+01 0.467E+01 0.157E-02 0.940E-03 0.119E-01
-.671E+02 -.274E+02 -.616E+02 0.733E+02 0.291E+02 0.569E+02 -.629E+01 -.170E+01 0.467E+01 0.157E-02 -.940E-03 0.119E-01
0.233E+02 0.456E+02 -.871E+02 -.288E+02 -.501E+02 0.843E+02 0.543E+01 0.457E+01 0.281E+01 -.274E-02 -.185E-03 0.113E-01
0.233E+02 -.456E+02 -.871E+02 -.288E+02 0.501E+02 0.843E+02 0.543E+01 -.457E+01 0.281E+01 -.274E-02 0.185E-03 0.113E-01
-.180E+01 0.791E+02 0.107E+02 0.282E+01 -.867E+02 -.119E+02 -.929E+00 0.765E+01 0.125E+01 0.103E-02 -.918E-03 0.196E-01
-.180E+01 -.791E+02 0.107E+02 0.282E+01 0.867E+02 -.119E+02 -.929E+00 -.765E+01 0.125E+01 0.103E-02 0.918E-03 0.196E-01
-.255E+02 -.160E+02 -.858E+02 0.294E+02 0.178E+02 0.928E+02 -.384E+01 -.200E+01 -.715E+01 0.601E-03 -.104E-02 0.184E-01
-.255E+02 0.160E+02 -.858E+02 0.294E+02 -.178E+02 0.928E+02 -.384E+01 0.200E+01 -.715E+01 0.601E-03 0.104E-02 0.184E-01
0.184E+02 -.130E-12 0.128E+01 -.210E+02 -.204E-14 0.653E+01 0.240E+01 0.000E+00 -.775E+01 0.195E-02 -.822E-13 0.181E-01
-.818E+02 0.142E-13 0.116E+03 0.901E+02 -.329E-14 -.117E+03 -.820E+01 0.000E+00 0.500E+00 0.133E-02 -.326E-13 0.129E-01
-.114E+02 0.379E-12 -.231E+03 0.123E+02 0.280E-14 0.239E+03 -.887E+00 0.000E+00 -.829E+01 -.839E-02 -.296E-13 -.554E-02
-.806E+02 0.496E-13 -.114E+03 0.877E+02 0.191E-15 0.111E+03 -.713E+01 0.000E+00 0.379E+01 -.508E-02 -.730E-13 0.455E-02
0.153E+02 -.562E-13 -.703E+02 -.154E+02 -.114E-14 0.698E+02 -.978E-02 0.000E+00 0.605E+00 0.334E-02 0.930E-15 0.255E-01
-.216E+02 0.129E-12 -.231E+03 0.232E+02 0.218E-14 0.239E+03 -.168E+01 0.000E+00 -.817E+01 -.933E-02 -.302E-13 -.555E-02
0.793E+02 0.300E-12 -.176E+03 -.861E+02 0.278E-14 0.181E+03 0.657E+01 0.000E+00 -.501E+01 0.157E-01 -.935E-13 0.154E-01
-.820E+02 -.286E-12 -.102E+03 0.888E+02 -.665E-15 0.984E+02 -.683E+01 0.000E+00 0.435E+01 -.568E-02 -.141E-13 0.751E-02
-.610E+02 0.235E+02 -.536E+01 0.672E+02 -.251E+02 0.104E+02 -.614E+01 0.174E+01 -.502E+01 -.456E-03 -.857E-03 0.187E-01
-.610E+02 -.235E+02 -.536E+01 0.672E+02 0.251E+02 0.104E+02 -.614E+01 -.174E+01 -.502E+01 -.456E-03 0.857E-03 0.187E-01
0.445E+01 0.560E+02 0.135E+03 -.510E+01 -.616E+02 -.140E+03 0.665E+00 0.544E+01 0.483E+01 -.234E-03 -.316E-02 0.157E-01
0.445E+01 -.560E+02 0.135E+03 -.510E+01 0.616E+02 -.140E+03 0.665E+00 -.544E+01 0.483E+01 -.234E-03 0.316E-02 0.157E-01
0.741E+02 -.143E+02 -.189E+03 -.809E+02 0.154E+02 0.193E+03 0.690E+01 -.119E+01 -.409E+01 0.110E-01 0.654E-02 -.417E-02
0.741E+02 0.143E+02 -.189E+03 -.809E+02 -.154E+02 0.193E+03 0.690E+01 0.119E+01 -.409E+01 0.110E-01 -.654E-02 -.417E-02
-.341E+02 -.632E+02 -.156E+03 0.379E+02 0.691E+02 0.156E+03 -.390E+01 -.613E+01 0.289E-01 0.554E-02 0.960E-02 0.249E-02
-.341E+02 0.632E+02 -.156E+03 0.379E+02 -.691E+02 0.156E+03 -.390E+01 0.613E+01 0.289E-01 0.554E-02 -.960E-02 0.249E-02
0.782E+02 0.174E+02 -.170E+03 -.858E+02 -.187E+02 0.172E+03 0.774E+01 0.126E+01 -.195E+01 0.812E-02 -.328E-02 0.277E-03
0.782E+02 -.174E+02 -.170E+03 -.858E+02 0.187E+02 0.172E+03 0.774E+01 -.126E+01 -.195E+01 0.812E-02 0.328E-02 0.277E-03
-.334E+02 0.663E+02 -.163E+03 0.371E+02 -.724E+02 0.164E+03 -.369E+01 0.620E+01 -.927E+00 0.580E-02 -.681E-02 0.112E-02
-.334E+02 -.663E+02 -.163E+03 0.371E+02 0.724E+02 0.164E+03 -.369E+01 -.620E+01 -.927E+00 0.580E-02 0.681E-02 0.112E-02
-.802E+01 0.869E+02 0.756E+02 0.779E+01 -.950E+02 -.752E+02 0.357E+00 0.797E+01 -.421E+00 0.151E-02 -.301E-02 0.184E-01
-.802E+01 -.869E+02 0.756E+02 0.779E+01 0.950E+02 -.752E+02 0.357E+00 -.797E+01 -.421E+00 0.151E-02 0.301E-02 0.184E-01
0.650E+01 -.706E+01 0.145E+03 -.919E+01 0.825E+01 -.151E+03 0.265E+01 -.119E+01 0.553E+01 0.252E-02 -.319E-02 0.211E-01
0.650E+01 0.706E+01 0.145E+03 -.919E+01 -.825E+01 -.151E+03 0.265E+01 0.119E+01 0.553E+01 0.252E-02 0.319E-02 0.211E-01
-.199E+02 -.204E-12 0.381E+02 0.225E+02 0.350E-14 -.425E+02 -.278E+01 0.000E+00 0.427E+01 0.879E-03 0.824E-13 0.211E-01
0.835E+02 -.223E-12 -.286E+02 -.916E+02 0.332E-15 0.277E+02 0.811E+01 0.000E+00 0.838E+00 0.307E-02 0.375E-13 0.207E-01
-----------------------------------------------------------------------------------------------
-.120E+02 -.161E-11 -.290E+03 -.126E-11 -.126E-12 -.899E-12 0.120E+02 0.000E+00 0.282E+03 -.657E-01 0.269E-11 0.809E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.26484 8.02780 2.53339 -0.225378 0.000000 0.044180
4.75987 8.02780 5.06033 0.105621 0.000000 0.105839
5.54521 12.94811 4.81541 0.015672 -0.034920 0.115107
5.54521 3.10749 4.81541 0.015672 0.034920 0.115107
0.10106 0.00000 5.02030 0.122466 0.000000 0.065316
3.70373 0.00000 2.61136 -0.035034 0.000000 0.048560
2.79889 5.05101 2.66673 -0.028584 0.068467 0.059628
2.79889 11.00459 2.66673 -0.028584 -0.068467 0.059628
8.99472 11.96841 3.90252 0.116525 -0.266289 -0.286842
8.99472 4.08719 3.90252 0.116525 0.266289 -0.286842
1.21558 11.87641 8.64986 -0.074175 -0.081205 0.133135
1.21558 4.17919 8.64986 -0.074175 0.081205 0.133135
8.30746 0.00000 8.94452 0.042934 0.000000 -0.083590
3.52199 8.02780 8.89394 0.077583 0.000000 0.104199
6.00709 12.21653 8.69440 0.081564 0.262592 0.230210
6.00709 3.83907 8.69440 0.081564 -0.262592 0.230210
8.45932 13.37756 7.18915 0.076578 -0.045567 0.060163
8.45932 2.67804 7.18915 0.076578 0.045567 0.060163
3.74663 10.71707 7.18608 -0.172389 0.124528 0.120160
3.74663 5.33853 7.18608 -0.172389 -0.124528 0.120160
9.48811 5.35448 1.08853 0.111508 0.098236 0.090677
9.48811 10.70112 1.08853 0.111508 -0.098236 0.090677
4.67990 2.75578 1.21341 0.038105 0.064760 -0.012613
4.67990 13.29982 1.21341 0.038105 -0.064760 -0.012613
1.52827 8.02780 5.26867 -0.007978 0.000000 -0.153464
7.62018 8.02780 6.86089 0.101778 0.000000 0.124131
2.80531 14.23776 5.89126 -0.038912 -0.004031 -0.025755
2.80531 1.81784 5.89126 -0.038912 0.004031 -0.025755
6.88658 0.00000 3.69655 0.003976 0.000000 0.065011
0.71739 0.00000 2.19556 -0.058387 0.000000 -0.042165
5.69317 6.12764 2.99985 0.067706 -0.065724 0.078356
5.69317 9.92796 2.99985 0.067706 0.065724 0.078356
4.34851 11.92808 7.82834 0.088483 0.048975 0.059725
4.34851 4.12752 7.82834 0.088483 -0.048975 0.059725
9.08359 12.15199 7.80240 0.095912 0.010531 0.076450
9.08359 3.90361 7.80240 0.095912 -0.010531 0.076450
7.03182 13.38092 7.59731 -0.080646 -0.036036 -0.185763
7.03182 2.67468 7.59731 -0.080646 0.036036 -0.185763
9.11007 14.58067 7.84044 -0.085197 0.108046 0.044682
9.11007 1.47493 7.84044 -0.085197 -0.108046 0.044682
4.37709 9.50755 7.84851 -0.012979 -0.124591 -0.062811
4.37709 6.54805 7.84851 -0.012979 0.124591 -0.062811
2.31083 10.72278 7.59879 -0.240610 0.001879 -0.098104
2.31083 5.33282 7.59879 -0.240610 -0.001879 -0.098104
8.61194 13.44527 5.75937 0.072536 0.025584 -0.119236
8.61194 2.61033 5.75937 0.072536 -0.025584 -0.119236
3.90928 10.69762 5.76031 0.118017 -0.033660 -0.107365
3.90928 5.35798 5.76031 0.118017 0.033660 -0.107365
1.69512 8.02780 8.12984 0.014329 0.000000 0.043489
7.52839 10.85991 4.99942 -0.203059 -0.061161 -0.123627
7.52839 5.19569 4.99942 -0.203059 0.061161 -0.123627
1.95860 13.74677 8.56640 -0.055731 -0.155287 -0.041333
1.95860 2.30883 8.56640 -0.055731 0.155287 -0.041333
6.83153 10.37772 8.61367 0.004104 0.164903 0.075452
6.83153 5.67788 8.61367 0.004104 -0.164903 0.075452
0.76212 11.03123 5.19330 -0.039391 0.052446 -0.097479
0.76212 5.02437 5.19330 -0.039391 -0.052446 -0.097479
2.84275 8.02780 2.34186 0.114569 0.000000 0.076312
3.96586 3.90651 0.62836 0.044740 0.006268 -0.026652
3.96586 12.14909 0.62836 0.044740 -0.006268 -0.026652
8.69116 4.15524 0.79347 0.159932 0.183096 -0.040612
8.69116 11.90036 0.79347 0.159932 -0.183096 -0.040612
1.28300 5.20138 0.64295 -0.134466 -0.102468 -0.203363
1.28300 10.85422 0.64295 -0.134466 0.102468 -0.203363
8.91502 6.58121 0.50966 -0.154879 -0.267922 -0.056580
8.91502 9.47439 0.50966 -0.154879 0.267922 -0.056580
4.24439 1.50240 0.57219 -0.001166 0.005923 -0.162372
4.24439 14.55320 0.57219 -0.001166 -0.005923 -0.162372
6.14493 2.92962 0.98641 0.015514 0.027636 -0.028264
6.14493 13.12598 0.98641 0.015514 -0.027636 -0.028264
9.52467 5.54858 2.64354 -0.150145 -0.214655 -0.082444
9.52467 10.50702 2.64354 -0.150145 0.214655 -0.082444
4.39577 2.67455 2.70446 -0.140161 0.053102 -0.278645
4.39577 13.38105 2.70446 -0.140161 -0.053102 -0.278645
5.32323 8.02780 10.08739 -0.141222 0.000000 -0.052648
6.44189 0.00000 8.33371 0.289597 0.000000 0.380461
0.62325 0.00000 9.96722 -0.182959 0.000000 0.008842
0.83050 2.69366 3.52551 0.071406 0.071147 -0.000346
0.83050 13.36194 3.52551 0.071406 -0.071147 -0.000346
5.55357 13.57718 10.17231 0.160923 -0.175005 -0.071458
5.55357 2.47842 10.17231 0.160923 0.175005 -0.071458
0.60248 10.48056 10.03502 0.086354 0.185979 -0.051021
0.60248 5.57504 10.03502 0.086354 -0.185979 -0.051021
7.57757 2.98337 3.06278 -0.087336 -0.089201 0.112047
7.57757 13.07223 3.06278 -0.087336 0.089201 0.112047
5.52056 0.00000 6.14123 0.033445 0.000000 -0.063664
1.57724 8.02780 7.10228 0.031621 0.000000 -0.107385
0.80338 8.02780 8.51044 -0.167823 0.000000 0.105243
6.82874 10.54064 4.27581 0.267356 -0.059480 0.213631
6.82874 5.51496 4.27581 0.267356 0.059480 0.213631
7.81489 10.03135 5.43886 -0.000599 0.119496 -0.066638
7.81489 6.02425 5.43886 -0.000599 -0.119496 -0.066638
2.45524 13.87517 7.64068 0.014962 -0.079010 0.142543
2.45524 2.18043 7.64068 0.014962 0.079010 0.142543
1.12279 14.23934 8.33582 -0.035669 -0.019419 0.162077
1.12279 1.81626 8.33582 -0.035669 0.019419 0.162077
7.60284 10.17208 8.03178 -0.092550 0.030024 0.049856
7.60284 5.88352 8.03178 -0.092550 -0.030024 0.049856
6.12092 9.78474 8.24146 -0.057822 0.031798 0.055457
6.12092 6.27086 8.24146 -0.057822 -0.031798 0.055457
0.89199 10.05956 5.06049 0.074861 0.034389 0.038813
0.89199 5.99604 5.06049 0.074861 -0.034389 0.038813
1.20539 11.24953 6.02958 0.064704 -0.118246 -0.159107
1.20539 4.80607 6.02958 0.064704 0.118246 -0.159107
2.59609 8.02780 3.28498 -0.170627 0.000000 0.084094
3.82077 8.02780 2.32558 0.078187 0.000000 -0.176849
5.45240 8.02780 11.05398 -0.008768 0.000000 -0.108163
6.20317 8.02780 9.64719 -0.061669 0.000000 0.127155
6.01838 0.00000 7.23791 -0.110833 0.000000 0.145297
0.84382 0.00000 10.91676 -0.034105 0.000000 -0.089379
5.67311 0.00000 8.92255 -0.119599 0.000000 0.103516
1.46415 0.00000 9.45687 -0.087967 0.000000 0.261764
1.56841 2.46752 4.12762 0.083555 0.057908 0.047840
1.56841 13.58808 4.12762 0.083555 -0.057908 0.047840
0.75222 1.92766 2.88265 -0.002857 -0.105656 -0.092623
0.75222 14.12794 2.88265 -0.002857 0.105656 -0.092623
4.72129 13.73523 10.66707 0.152617 -0.037393 -0.094960
4.72129 2.32037 10.66707 0.152617 0.037393 -0.094960
6.07635 14.43453 10.17607 -0.083864 -0.185092 0.095366
6.07635 1.62107 10.17607 -0.083864 0.185092 0.095366
9.26658 10.31384 10.27057 0.078101 0.012670 -0.002173
9.26658 5.74176 10.27057 0.078101 -0.012670 -0.002173
1.09469 9.61487 10.16178 0.021848 0.102479 0.035681
1.09469 6.44073 10.16178 0.021848 -0.102479 0.035681
7.53255 2.00375 3.12098 0.141702 -0.050770 0.064720
7.53255 14.05185 3.12098 0.141702 0.050770 0.064720
7.11493 3.15261 2.15683 -0.021792 0.011790 0.021114
7.11493 12.90299 2.15683 -0.021792 -0.011790 0.021114
6.07110 0.00000 5.24455 -0.211961 0.000000 -0.163167
4.54558 0.00000 6.03201 -0.052405 0.000000 -0.062346
-----------------------------------------------------------------------------------
total drift: 0.001454 0.000000 0.001842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.7053283013 eV
energy without entropy= -660.6162805233 energy(sigma->0) = -660.66080441
d Force = 0.1050870E+00[ 0.738E-01, 0.136E+00] d Energy = 0.1054116E+00-0.325E-03
d Force = 0.1125470E+03[ 0.113E+03, 0.112E+03] d Ewald = 0.1125465E+03 0.434E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.105412 1 .order -0.105087 -0.136392 -0.073781
(g-gl).g = 0.419E+00 g.g = 0.431E+00 gl.gl = 0.823E+00
g(Force) = 0.431E+00 g(Stress)= 0.000E+00 ortho = 0.320E-01
gamma = 0.50941
trial = 0.30475
opt step = 0.66388 (harmonic = 0.66388) maximal distance =0.03477435
next E = -660.748476 (d E = -0.14856)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1322511E-01 (-0.3540815E+01)
number of electron 559.9999912 magnetization
augmentation part 34.5648790 magnetization
free energy = -0.651327783112E+03 energy without entropy= -0.651240548486E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4093871E+00 (-0.3811146E+00)
number of electron 559.9999902 magnetization
augmentation part 34.2443175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1195
0.1195
free energy = -0.651737170226E+03 energy without entropy= -0.651714513349E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2970701E+00 (-0.4628274E+00)
number of electron 559.9999914 magnetization
augmentation part 34.6940240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4907
0.9037 0.0777
free energy = -0.651440100148E+03 energy without entropy= -0.651373979055E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5691565E-01 (-0.1622911E+00)
number of electron 559.9999916 magnetization
augmentation part 34.2979931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3811
0.9704 0.0864 0.0864
free energy = -0.651497015797E+03 energy without entropy= -0.651437907746E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.8117163E-01 (-0.1348611E+00)
number of electron 559.9999910 magnetization
augmentation part 34.6402417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4369
1.0691 0.5284 0.0751 0.0751
free energy = -0.651415844168E+03 energy without entropy= -0.651347945261E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2118178E-01 (-0.2819166E-01)
number of electron 559.9999911 magnetization
augmentation part 34.5565095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
1.5352 0.9339 0.2616 0.0752 0.0752
free energy = -0.651394662385E+03 energy without entropy= -0.651307459332E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2192752E-02 (-0.9777242E-02)
number of electron 559.9999911 magnetization
augmentation part 34.5081868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
1.9352 1.0199 0.7359 0.2379 0.0752 0.0752
free energy = -0.651392469633E+03 energy without entropy= -0.651304545825E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1704388E-02 (-0.1889454E-02)
number of electron 559.9999911 magnetization
augmentation part 34.5344688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7388
2.3189 1.0062 1.0062 0.4544 0.2354 0.0752 0.0752
free energy = -0.651390765245E+03 energy without entropy= -0.651300814381E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7226483E-04 (-0.4125536E-03)
number of electron 559.9999911 magnetization
augmentation part 34.5496360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
2.3961 1.0303 1.0303 0.6906 0.0752 0.0752 0.2365 0.4242
free energy = -0.651390837510E+03 energy without entropy= -0.651301813000E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2391255E-03 (-0.2051815E-03)
number of electron 559.9999911 magnetization
augmentation part 34.5399553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
2.4334 1.1785 1.1785 0.8140 0.0752 0.0752 0.2364 0.5147 0.4340
free energy = -0.651390598384E+03 energy without entropy= -0.651301232010E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3795698E-04 (-0.1896601E-04)
number of electron 559.9999911 magnetization
augmentation part 34.5399553 magnetization
free energy = -0.651390636341E+03 energy without entropy= -0.651301251382E+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)
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26 -97.8102 27 -97.5368 28 -97.5368 29 -97.0501 30 -95.5907
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121 -45.3622 122 -45.3622 123 -44.5458 124 -44.5458 125 -41.5043
126 -41.5043 127 -39.9656 128 -39.9656 129 -41.7420 130 -43.1962
E-fermi : -2.3484 XC(G=0): -4.1808 alpha+bet : -3.1975
Fermi energy: -2.3484346101
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193465
Edisp (eV): -9.35797
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 110598.13918110237.82845************ 0.00000 -0.00000 299.90716
Hartree119653.70773119633.05272************ -0.00000 -0.00000 266.48714
E(xc) -2503.42220 -2505.32454 -2501.78507 0.00000 -0.00000 0.89176
Local ************************223283.53281 -0.00000 -0.00000 -562.76346
n-local -661.75464 -667.74465 -679.17206 0.00000 -0.00000 -3.25362
augment 149.28898 159.54749 159.45151 0.00000 0.00000 -0.24891
Kinetic 10155.98513 10298.14483 10253.21355 -0.00000 0.00000 -3.34002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.13046 -10.66051 -8.17757 0.00000 0.00000 -0.00968
-------------------------------------------------------------------------------------
Total 16.65392 7.10479 7.03584 0.00000 0.00000 -2.32962
in kB 7.24183 3.08947 3.05948 0.00000 0.00000 -1.01302
external pressure = 4.46 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 3684.50
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length of vectors
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0.627E+01 0.687E+01 0.144E+03 -.890E+01 -.801E+01 -.150E+03 0.262E+01 0.117E+01 0.540E+01 -.101E-01 0.539E-02 -.971E-02
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0.834E+02 -.333E-12 -.282E+02 -.917E+02 -.504E-13 0.273E+02 0.813E+01 0.000E+00 0.883E+00 0.154E-02 0.109E-12 -.456E-02
-----------------------------------------------------------------------------------------------
-.134E+02 0.213E-10 -.274E+03 0.166E-11 0.118E-12 -.252E-12 0.134E+02 0.000E+00 0.277E+03 0.460E-02 0.136E-11 -.302E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.25230 8.02780 2.51964 -0.222830 0.000000 0.053459
4.76350 8.02780 5.06401 0.105081 0.000000 0.097619
5.54300 12.94513 4.81261 0.006161 -0.034405 0.083768
5.54300 3.11047 4.81261 0.006161 0.034405 0.083768
0.10663 0.00000 5.02716 0.128534 0.000000 0.033658
3.70284 0.00000 2.60527 -0.038898 0.000000 0.046856
2.79818 5.05784 2.65962 -0.019406 0.058922 0.065627
2.79818 10.99776 2.65962 -0.019406 -0.058922 0.065627
8.99913 11.96527 3.89087 0.072291 -0.240541 -0.268946
8.99913 4.09033 3.89087 0.072291 0.240541 -0.268946
1.20951 11.86884 8.64170 -0.031940 -0.087218 0.158039
1.20951 4.18676 8.64170 -0.031940 0.087218 0.158039
8.30770 0.00000 8.93464 0.045121 0.000000 -0.029201
3.52554 8.02780 8.88720 -0.003748 0.000000 0.141516
6.00666 12.23005 8.68590 0.045892 0.195205 0.224342
6.00666 3.82555 8.68590 0.045892 -0.195205 0.224342
8.45752 13.37750 7.18565 0.344118 0.183281 0.359309
8.45752 2.67810 7.18565 0.344118 -0.183281 0.359309
3.74147 10.71633 7.19111 0.326879 -0.008830 -0.341462
3.74147 5.33927 7.19111 0.326879 0.008830 -0.341462
9.48975 5.35201 1.08642 -0.089707 0.357723 -0.146200
9.48975 10.70359 1.08642 -0.089707 -0.357723 -0.146200
4.68104 2.75695 1.20979 -0.040672 0.063218 0.028451
4.68104 13.29865 1.20979 -0.040672 -0.063218 0.028451
1.52979 8.02780 5.25882 -0.007978 0.000000 -0.126004
7.62104 8.02780 6.87970 0.107278 0.000000 0.120721
2.80693 14.23847 5.89159 -0.050938 -0.013151 -0.005020
2.80693 1.81713 5.89159 -0.050938 0.013151 -0.005020
6.88628 0.00000 3.70057 -0.009930 0.000000 0.106356
0.71687 0.00000 2.18538 -0.072337 0.000000 0.006361
5.69351 6.12243 2.99814 0.097844 -0.068846 0.118637
5.69351 9.93317 2.99814 0.097844 0.068846 0.118637
4.34075 11.92598 7.82891 0.184892 0.199998 0.223199
4.34075 4.12962 7.82891 0.184892 -0.199998 0.223199
9.07707 12.15404 7.80483 0.112390 -0.044155 0.083365
9.07707 3.90156 7.80483 0.112390 0.044155 0.083365
7.03412 13.38820 7.58382 -0.394807 -0.075902 -0.066649
7.03412 2.66740 7.58382 -0.394807 0.075902 -0.066649
9.10919 14.58376 7.84300 -0.101055 -0.061222 -0.017616
9.10919 1.47184 7.84300 -0.101055 0.061222 -0.017616
4.37770 9.50635 7.84527 -0.005546 -0.146393 0.034718
4.37770 6.54925 7.84527 -0.005546 0.146393 0.034718
2.31475 10.71510 7.58996 -0.767028 0.054292 0.119021
2.31475 5.34050 7.58996 -0.767028 -0.054292 0.119021
8.61702 13.44853 5.76409 0.146323 0.011817 -0.506377
8.61702 2.60707 5.76409 0.146323 -0.011817 -0.506377
3.91446 10.69604 5.76503 0.090151 -0.010933 -0.083761
3.91446 5.35956 5.76503 0.090151 0.010933 -0.083761
1.68661 8.02780 8.12758 0.339264 0.000000 0.050826
7.53271 10.86565 5.00586 -0.305856 -0.197959 -0.235309
7.53271 5.18995 5.00586 -0.305856 0.197959 -0.235309
1.95926 13.74094 8.57295 -0.125471 -0.171309 -0.020692
1.95926 2.31466 8.57295 -0.125471 0.171309 -0.020692
6.83237 10.38690 8.61819 -0.100916 0.063168 -0.026073
6.83237 5.66870 8.61819 -0.100916 -0.063168 -0.026073
0.76074 11.03144 5.18828 -0.016907 0.050984 -0.061498
0.76074 5.02416 5.18828 -0.016907 -0.050984 -0.061498
2.84409 8.02780 2.34389 -0.135212 0.000000 0.113762
3.97042 3.91138 0.62563 0.063898 -0.021223 -0.060249
3.97042 12.14422 0.62563 0.063898 0.021223 -0.060249
8.68938 4.15368 0.79947 0.171425 0.161288 -0.088982
8.68938 11.90192 0.79947 0.171425 -0.161288 -0.088982
1.28217 5.20426 0.63611 -0.124774 -0.098132 -0.208055
1.28217 10.85134 0.63611 -0.124774 0.098132 -0.208055
8.90462 6.58142 0.50401 -0.009916 -0.520833 0.023055
8.90462 9.47418 0.50401 -0.009916 0.520833 0.023055
4.24772 1.50353 0.56490 0.014148 0.043496 -0.172623
4.24772 14.55207 0.56490 0.014148 -0.043496 -0.172623
6.14743 2.93031 0.99378 0.024305 0.029721 -0.070693
6.14743 13.12529 0.99378 0.024305 -0.029721 -0.070693
9.52387 5.55166 2.63444 -0.099344 -0.182997 0.095934
9.52387 10.50394 2.63444 -0.099344 0.182997 0.095934
4.38501 2.67414 2.69852 -0.105408 0.049210 -0.241246
4.38501 13.38146 2.69852 -0.105408 -0.049210 -0.241246
5.31497 8.02780 10.08514 -0.152587 0.000000 0.214139
6.44191 0.00000 8.34162 0.350835 0.000000 0.221143
0.61630 0.00000 9.96689 -0.317869 0.000000 0.552016
0.83383 2.69597 3.52512 0.088581 -0.026787 -0.041054
0.83383 13.35963 3.52512 0.088581 0.026787 -0.041054
5.56366 13.56620 10.19026 0.637411 -0.175763 -0.357339
5.56366 2.48940 10.19026 0.637411 0.175763 -0.357339
0.61027 10.49064 10.05102 0.284390 0.160365 -0.123540
0.61027 5.56496 10.05102 0.284390 -0.160365 -0.123540
7.57928 2.98203 3.06054 -0.089405 -0.049447 0.117684
7.57928 13.07357 3.06054 -0.089405 0.049447 0.117684
5.51555 0.00000 6.14712 0.190539 0.000000 -0.148818
1.57940 8.02780 7.10385 -0.045294 0.000000 -0.190863
0.80085 8.02780 8.51112 -0.377823 0.000000 0.165490
6.82824 10.53924 4.27934 0.350560 0.010830 0.291133
6.82824 5.51636 4.27934 0.350560 -0.010830 0.291133
7.82117 10.03418 5.44123 -0.006026 0.177522 -0.078132
7.82117 6.02142 5.44123 -0.006026 -0.177522 -0.078132
2.45308 13.87173 7.65057 0.036316 -0.064614 0.094733
2.45308 2.18387 7.65057 0.036316 0.064614 0.094733
1.12116 14.23476 8.34827 -0.010549 -0.025350 0.152445
1.12116 1.82084 8.34827 -0.010549 0.025350 0.152445
7.60143 10.17098 8.03476 -0.126289 0.050839 0.080445
7.60143 5.88462 8.03476 -0.126289 -0.050839 0.080445
6.11828 9.78918 8.24830 0.041503 0.142280 0.121159
6.11828 6.26642 8.24830 0.041503 -0.142280 0.121159
0.89279 10.06014 5.05769 0.072525 0.003371 0.020919
0.89279 5.99546 5.05769 0.072525 -0.003371 0.020919
1.20730 11.24928 6.02308 0.059352 -0.098658 -0.185281
1.20730 4.80632 6.02308 0.059352 0.098658 -0.185281
2.59793 8.02780 3.28852 -0.137212 0.000000 0.024982
3.81704 8.02780 2.32080 0.300745 0.000000 -0.160587
5.44834 8.02780 11.05533 -0.067709 0.000000 -0.289673
6.19465 8.02780 9.64959 0.033006 0.000000 0.049553
6.01451 0.00000 7.23795 -0.128520 0.000000 0.139692
0.83792 0.00000 10.92394 -0.146828 0.000000 -0.411746
5.67247 0.00000 8.92429 -0.239975 0.000000 0.220615
1.45654 0.00000 9.46908 0.173838 0.000000 0.053691
1.57124 2.47094 4.13057 0.040879 0.059073 -0.001924
1.57124 13.58466 4.13057 0.040879 -0.059073 -0.001924
0.75174 1.92577 2.88255 0.027230 -0.030561 -0.017595
0.75174 14.12983 2.88255 0.027230 0.030561 -0.017595
4.73097 13.72780 10.66063 -0.313604 0.031357 0.165605
4.73097 2.32780 10.66063 -0.313604 -0.031357 0.165605
6.07536 14.43254 10.18151 -0.094210 -0.238250 0.095580
6.07536 1.62306 10.18151 -0.094210 0.238250 0.095580
9.27500 10.31909 10.26832 -0.118174 -0.010330 0.045414
9.27500 5.73651 10.26832 -0.118174 0.010330 0.045414
1.09631 9.61662 10.16226 0.022908 0.138324 0.039309
1.09631 6.43898 10.16226 0.022908 -0.138324 0.039309
7.53924 2.00302 3.12071 0.134965 -0.062635 0.055631
7.53924 14.05258 3.12071 0.134965 0.062635 0.055631
7.10954 3.15036 2.15419 -0.003041 -0.012611 0.066479
7.10954 12.90524 2.15419 -0.003041 0.012611 0.066479
6.07211 0.00000 5.24626 -0.259481 0.000000 -0.084331
4.54191 0.00000 6.03399 -0.102706 0.000000 -0.046603
-----------------------------------------------------------------------------------
total drift: 0.001052 0.000000 0.003434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.7486030914 eV
energy without entropy= -660.6592181322 energy(sigma->0) = -660.70391061
d Force = 0.4314093E-01[-0.663E-03, 0.869E-01] d Energy = 0.4327479E-01-0.134E-03
d Force = 0.1331912E+03[ 0.133E+03, 0.133E+03] d Ewald = 0.1331905E+03 0.709E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5914955E-01 (-0.1924593E+01)
number of electron 559.9999906 magnetization
augmentation part 34.5860088 magnetization
free energy = -0.651449747938E+03 energy without entropy= -0.651363763050E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3490232E+00 (-0.3651521E+00)
number of electron 559.9999912 magnetization
augmentation part 34.2145283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1134
0.1134
free energy = -0.651798771090E+03 energy without entropy= -0.651760026057E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2480560E+00 (-0.2249026E+00)
number of electron 559.9999903 magnetization
augmentation part 34.3757690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1220
0.1810 0.0629
free energy = -0.651550715084E+03 energy without entropy= -0.651480324484E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4906885E-01 (-0.1261508E+00)
number of electron 559.9999907 magnetization
augmentation part 34.6869327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3180
0.7981 0.0984 0.0576
free energy = -0.651501646234E+03 energy without entropy= -0.651427170454E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7373810E-02 (-0.4430365E-01)
number of electron 559.9999907 magnetization
augmentation part 34.4992612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3494
0.9012 0.3434 0.0953 0.0575
free energy = -0.651494272424E+03 energy without entropy= -0.651413057970E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1055435E-01 (-0.7717427E-02)
number of electron 559.9999907 magnetization
augmentation part 34.5096571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6126
1.6688 0.9933 0.0575 0.0957 0.2478
free energy = -0.651483718072E+03 energy without entropy= -0.651393934777E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2915913E-02 (-0.6738471E-02)
number of electron 559.9999907 magnetization
augmentation part 34.6085751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
1.8867 0.9629 0.5331 0.0575 0.0959 0.2312
free energy = -0.651486633986E+03 energy without entropy= -0.651402382878E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.4220008E-02 (-0.5971656E-03)
number of electron 559.9999907 magnetization
augmentation part 34.5416828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
2.1636 0.9219 0.9219 0.4857 0.0575 0.0959 0.2315
free energy = -0.651482413978E+03 energy without entropy= -0.651392993813E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2081020E-03 (-0.1883576E-03)
number of electron 559.9999907 magnetization
augmentation part 34.5257991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
2.3442 1.0159 1.0159 0.8285 0.4872 0.0575 0.0959 0.2319
free energy = -0.651482622080E+03 energy without entropy= -0.651392875768E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6131238E-05 (-0.2526800E-03)
number of electron 559.9999907 magnetization
augmentation part 34.5461976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
2.4394 1.2091 1.2091 0.6751 0.5699 0.5699 0.0575 0.0959 0.2320
free energy = -0.651482628211E+03 energy without entropy= -0.651393458755E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.5423102E-04 (-0.1479408E-04)
number of electron 559.9999907 magnetization
augmentation part 34.5461976 magnetization
free energy = -0.651482573980E+03 energy without entropy= -0.651393122359E+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)
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E-fermi : -2.3448 XC(G=0): -4.1760 alpha+bet : -3.1975
Fermi energy: -2.3447746822
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193457
Edisp (eV): -9.35491
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 110473.69471110123.52562************ -0.00000 0.00000 300.69173
Hartree119529.76515119513.04824************ -0.00000 -0.00000 265.56412
E(xc) -2503.39141 -2505.27757 -2501.82063 -0.00000 -0.00000 0.91306
Local ************************223026.69344 0.00000 -0.00000 -561.57352
n-local -661.52223 -667.60144 -678.89811 0.00000 0.00000 -3.37309
augment 149.25907 159.48684 159.60389 0.00000 0.00000 -0.30664
Kinetic 10154.94981 10296.83171 10255.35368 -0.00001 -0.00000 -4.10002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.10779 -10.62831 -8.15030 0.00000 0.00000 -0.01437
-------------------------------------------------------------------------------------
Total 15.85380 7.61810 7.67016 0.00000 0.00000 -2.19873
in kB 6.89391 3.31268 3.33531 0.00000 0.00000 -0.95610
external pressure = 4.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 3684.50
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length of vectors
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-----------------------------------------------------------------------------------------------
-.135E+02 0.643E-10 -.275E+03 0.995E-13 -.283E-13 0.153E-11 0.135E+02 0.000E+00 0.275E+03 0.111E-01 -.242E-12 0.256E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.24158 8.02780 2.51065 -0.217226 0.000000 0.050066
4.76698 8.02780 5.06745 0.107331 0.000000 0.082183
5.54153 12.94275 4.81146 0.006288 -0.025678 0.055931
5.54153 3.11285 4.81146 0.006288 0.025678 0.055931
0.11166 0.00000 5.03220 0.126544 0.000000 0.004890
3.70187 0.00000 2.60149 -0.036705 0.000000 0.029468
2.79751 5.06310 2.65532 -0.015981 0.048802 0.054128
2.79751 10.99250 2.65532 -0.015981 -0.048802 0.054128
9.00284 11.96087 3.88034 0.032722 -0.178062 -0.235916
9.00284 4.09473 3.88034 0.032722 0.178062 -0.235916
1.20503 11.86281 8.63753 0.007745 -0.077616 0.175910
1.20503 4.19279 8.63753 0.007745 0.077616 0.175910
8.30828 0.00000 8.92756 0.052031 0.000000 0.031256
3.52795 8.02780 8.88386 -0.046911 0.000000 0.145907
6.00678 12.24119 8.68211 0.038847 0.118540 0.208524
6.00678 3.81441 8.68211 0.038847 -0.118540 0.208524
8.45947 13.37916 7.18657 0.239143 0.196667 0.075404
8.45947 2.67644 7.18657 0.239143 -0.196667 0.075404
3.74093 10.71574 7.19142 0.273257 -0.034495 -0.257077
3.74093 5.33986 7.19142 0.273257 0.034495 -0.257077
9.49004 5.35362 1.08361 -0.129312 0.280615 -0.203980
9.49004 10.70198 1.08361 -0.129312 -0.280615 -0.203980
4.68145 2.75833 1.20756 -0.065701 0.028810 -0.058494
4.68145 13.29727 1.20756 -0.065701 -0.028810 -0.058494
1.53077 8.02780 5.25086 -0.008864 0.000000 -0.093597
7.62263 8.02780 6.89380 0.109928 0.000000 0.119658
2.80758 14.23883 5.89178 -0.054228 -0.017404 0.014224
2.80758 1.81677 5.89178 -0.054228 0.017404 0.014224
6.88598 0.00000 3.70433 -0.015406 0.000000 0.116831
0.71584 0.00000 2.17841 -0.080321 0.000000 0.038218
5.69464 6.11820 2.99805 0.090645 -0.056739 0.124351
5.69464 9.93740 2.99805 0.090645 0.056739 0.124351
4.33710 11.92639 7.83138 0.167963 0.171092 0.235974
4.33710 4.12921 7.83138 0.167963 -0.171092 0.235974
9.07361 12.15504 7.80728 0.108629 -0.048161 0.097089
9.07361 3.90056 7.80728 0.108629 0.048161 0.097089
7.03205 13.39251 7.57390 -0.349751 -0.078144 -0.038261
7.03205 2.66309 7.57390 -0.349751 0.078144 -0.038261
9.10765 14.58532 7.84459 -0.051248 -0.072940 0.005819
9.10765 1.47028 7.84459 -0.051248 0.072940 0.005819
4.37807 9.50417 7.84335 -0.020171 -0.094120 0.048921
4.37807 6.55143 7.84335 -0.020171 0.094120 0.048921
2.31035 10.71030 7.58497 -0.649270 0.069585 0.102506
2.31035 5.34530 7.58497 -0.649270 -0.069585 0.102506
8.62188 13.45089 5.76266 0.165943 -0.000906 -0.331458
8.62188 2.60471 5.76266 0.165943 0.000906 -0.331458
3.91887 10.69485 5.76751 0.087213 0.010389 -0.178742
3.91887 5.36075 5.76751 0.087213 -0.010389 -0.178742
1.68389 8.02780 8.12649 0.235166 0.000000 0.124024
7.53286 10.86778 5.00812 -0.267608 -0.185410 -0.222791
7.53286 5.18782 5.00812 -0.267608 0.185410 -0.222791
1.95855 13.73533 8.57728 -0.164671 -0.165778 0.007344
1.95855 2.32027 8.57728 -0.164671 0.165778 0.007344
6.83201 10.39382 8.62107 -0.145139 0.035168 -0.054164
6.83201 5.66178 8.62107 -0.145139 -0.035168 -0.054164
0.75962 11.03206 5.18426 -0.017027 0.003038 -0.079575
0.75962 5.02354 5.18426 -0.017027 -0.003038 -0.079575
2.84376 8.02780 2.34634 -0.112072 0.000000 0.079144
3.97416 3.91454 0.62318 0.071966 -0.031944 -0.072357
3.97416 12.14106 0.62318 0.071966 0.031944 -0.072357
8.68973 4.15410 0.80279 0.158659 0.108211 -0.122134
8.68973 11.90150 0.80279 0.158659 -0.108211 -0.122134
1.28044 5.20533 0.62947 -0.106928 -0.084236 -0.187241
1.28044 10.85027 0.62947 -0.106928 0.084236 -0.187241
8.89734 6.57674 0.50033 -0.012560 -0.436264 -0.000819
8.89734 9.47886 0.50033 -0.012560 0.436264 -0.000819
4.25015 1.50471 0.55826 0.043026 0.110674 -0.136148
4.25015 14.55089 0.55826 0.043026 -0.110674 -0.136148
6.14939 2.93106 0.99822 -0.001671 0.023955 -0.076378
6.14939 13.12454 0.99822 -0.001671 -0.023955 -0.076378
9.52239 5.55209 2.62906 -0.046628 -0.108893 0.164101
9.52239 10.50351 2.62906 -0.046628 0.108893 0.164101
4.37661 2.67432 2.69219 -0.084821 0.040437 -0.144498
4.37661 13.38128 2.69219 -0.084821 -0.040437 -0.144498
5.30786 8.02780 10.08558 -0.095845 0.000000 0.146794
6.44517 0.00000 8.34913 0.168625 0.000000 0.201465
0.60855 0.00000 9.97178 -0.244308 0.000000 0.381913
0.83696 2.69732 3.52447 0.086582 -0.080896 -0.078482
0.83696 13.35828 3.52447 0.086582 0.080896 -0.078482
5.57653 13.55700 10.19933 0.459102 -0.158797 -0.266512
5.57653 2.49860 10.19933 0.459102 0.158797 -0.266512
0.61828 10.49908 10.06092 0.209419 0.088220 -0.104908
0.61828 5.55652 10.06092 0.209419 -0.088220 -0.104908
7.57964 2.98065 3.06008 -0.087109 -0.011981 0.112144
7.57964 13.07495 3.06008 -0.087109 0.011981 0.112144
5.51386 0.00000 6.14981 0.129386 0.000000 -0.115978
1.58047 8.02780 7.10316 -0.074150 0.000000 -0.184910
0.79560 8.02780 8.51313 -0.229500 0.000000 0.080243
6.83115 10.53837 4.28447 0.315341 0.015282 0.254871
6.83115 5.51723 4.28447 0.315341 -0.015282 0.254871
7.82545 10.03777 5.44214 0.003066 0.160580 -0.060329
7.82545 6.01783 5.44214 0.003066 -0.160580 -0.060329
2.45194 13.86875 7.65827 0.044372 -0.056763 0.056047
2.45194 2.18685 7.65827 0.044372 0.056763 0.056047
1.11994 14.23137 8.35827 0.017570 -0.029245 0.141754
1.11994 1.82423 8.35827 0.017570 0.029245 0.141754
7.59928 10.17069 8.03757 -0.127099 0.059510 0.086472
7.59928 5.88491 8.03757 -0.127099 -0.059510 0.086472
6.11684 9.79357 8.25415 0.066874 0.178954 0.143120
6.11684 6.26203 8.25415 0.066874 -0.178954 0.143120
0.89402 10.06058 5.05594 0.062139 0.000745 0.002299
0.89402 5.99502 5.05594 0.062139 -0.000745 0.002299
1.20917 11.24819 6.01687 0.078632 -0.063680 -0.144928
1.20917 4.80741 6.01687 0.078632 0.063680 -0.144928
2.59793 8.02780 3.29119 -0.106654 0.000000 0.022340
3.81726 8.02780 2.31602 0.255003 0.000000 -0.128688
5.44491 8.02780 11.05358 -0.082353 0.000000 -0.203499
6.18907 8.02780 9.65170 0.006891 0.000000 0.034553
6.01065 0.00000 7.23927 -0.105976 0.000000 0.113493
0.83248 0.00000 10.92507 -0.147033 0.000000 -0.247850
5.66981 0.00000 8.92754 -0.147749 0.000000 0.183833
1.45291 0.00000 9.47800 0.109524 0.000000 0.052555
1.57357 2.47384 4.13259 0.016007 0.053216 -0.031793
1.57357 13.58176 4.13259 0.016007 -0.053216 -0.031793
0.75166 1.92419 2.88233 0.051801 0.019926 0.035118
0.75166 14.13141 2.88233 0.051801 -0.019926 0.035118
4.73473 13.72296 10.65773 -0.227813 -0.016065 0.103972
4.73473 2.33264 10.65773 -0.227813 0.016065 0.103972
6.07381 14.42895 10.18615 -0.020936 -0.176574 0.077849
6.07381 1.62665 10.18615 -0.020936 0.176574 0.077849
9.27972 10.32262 10.26719 -0.066219 0.016270 0.032901
9.27972 5.73298 10.26719 -0.066219 -0.016270 0.032901
1.09764 9.61910 10.16295 0.029554 0.170976 0.034459
1.09764 6.43650 10.16295 0.029554 -0.170976 0.034459
7.54511 2.00194 3.12105 0.128542 -0.068178 0.048937
7.54511 14.05366 3.12105 0.128542 0.068178 0.048937
7.10579 3.14869 2.15298 0.010559 -0.035346 0.099987
7.10579 12.90691 2.15298 0.010559 0.035346 0.099987
6.07041 0.00000 5.24667 -0.242391 0.000000 -0.068161
4.53842 0.00000 6.03493 -0.026391 0.000000 -0.022495
-----------------------------------------------------------------------------------
total drift: 0.010797 0.000000 -0.000051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.8374807100 eV
energy without entropy= -660.7480290890 energy(sigma->0) = -660.79275490
d Force = 0.8879719E-01[ 0.778E-01, 0.998E-01] d Energy = 0.8887762E-01-0.804E-04
d Force = 0.1133194E+03[ 0.114E+03, 0.113E+03] d Ewald = 0.1133195E+03-0.493E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.088878 1 .order -0.088797 -0.099829 -0.077766
(g-gl).g = 0.556E+00 g.g = 0.522E+00 gl.gl = 0.431E+00
g(Force) = 0.522E+00 g(Stress)= 0.000E+00 ortho =-0.185E-02
gamma = 1.28925
trial = 0.19217
opt step = 0.76870 (harmonic = 0.86953) maximal distance =0.05638837
next E = -660.974451 (d E = -0.22585)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1767097E+00 (-0.1723946E+02)
number of electron 559.9999822 magnetization
augmentation part 34.6493649 magnetization
free energy = -0.651305918500E+03 energy without entropy= -0.651232423538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1420400E+01 (-0.1673500E+01)
number of electron 559.9999834 magnetization
augmentation part 34.1999930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1950
0.1950
free energy = -0.652726318272E+03 energy without entropy= -0.652725149359E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4371284E+00 (-0.1221577E+01)
number of electron 559.9999817 magnetization
augmentation part 34.2506891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2395
0.3804 0.0985
free energy = -0.652289189912E+03 energy without entropy= -0.652270204872E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5164640E+00 (-0.6208027E+00)
number of electron 559.9999821 magnetization
augmentation part 34.8635038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
0.8411 0.1637 0.0973
free energy = -0.651772725950E+03 energy without entropy= -0.651736662898E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7646469E-01 (-0.2720745E+00)
number of electron 559.9999825 magnetization
augmentation part 34.2691615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
1.0082 1.0082 0.1371 0.0977
free energy = -0.651696261257E+03 energy without entropy= -0.651633602429E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6528452E-01 (-0.3517955E+00)
number of electron 559.9999821 magnetization
augmentation part 34.8308025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
1.6534 0.9058 0.5410 0.1320 0.0976
free energy = -0.651761545781E+03 energy without entropy= -0.651727927679E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1190076E+00 (-0.1027961E-01)
number of electron 559.9999822 magnetization
augmentation part 34.6736688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.0442 0.9109 0.6927 0.6927 0.1325 0.0977
free energy = -0.651642538145E+03 energy without entropy= -0.651569345389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1631662E-01 (-0.5818574E-02)
number of electron 559.9999823 magnetization
augmentation part 34.5606201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7406
2.1505 0.7394 0.7394 0.6624 0.6624 0.0977 0.1324
free energy = -0.651626221530E+03 energy without entropy= -0.651538024920E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8201386E-03 (-0.4866706E-02)
number of electron 559.9999823 magnetization
augmentation part 34.4790090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
2.1942 0.7906 0.7906 0.7434 0.7434 0.0977 0.1324 0.4358
free energy = -0.651627041668E+03 energy without entropy= -0.651537439127E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.5392292E-03 (-0.4129927E-02)
number of electron 559.9999823 magnetization
augmentation part 34.5613542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8014
2.2025 1.1199 1.1199 0.6930 0.6930 0.7321 0.0977 0.1324 0.4222
free energy = -0.651626502439E+03 energy without entropy= -0.651538940389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1762494E-02 (-0.5664631E-02)
number of electron 559.9999823 magnetization
augmentation part 34.4745216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
2.2538 1.2048 1.2048 0.8395 0.7091 0.7091 0.0977 0.1324 0.4182 0.2482
free energy = -0.651628264933E+03 energy without entropy= -0.651537730735E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1615512E-02 (-0.5388507E-03)
number of electron 559.9999823 magnetization
augmentation part 34.4883549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8231
2.3495 1.5516 1.0821 0.9856 0.9856 0.5947 0.5947 0.0977 0.1324 0.4050
0.2750
free energy = -0.651626649420E+03 energy without entropy= -0.651536453795E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.6143156E-03 (-0.9220065E-04)
number of electron 559.9999823 magnetization
augmentation part 34.5071732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
2.4011 1.8854 1.0634 1.0634 0.9249 0.6073 0.6073 0.0977 0.1324 0.5384
0.4346 0.2427
free energy = -0.651626035105E+03 energy without entropy= -0.651535676665E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2680486E-03 (-0.1670793E-03)
number of electron 559.9999823 magnetization
augmentation part 34.5245465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
2.4783 2.0359 1.1297 1.1297 0.8583 0.8583 0.6130 0.6130 0.0977 0.1324
0.5214 0.4198 0.2461
free energy = -0.651625767056E+03 energy without entropy= -0.651535983798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.7716229E-04 (-0.1510711E-04)
number of electron 559.9999823 magnetization
augmentation part 34.5245465 magnetization
free energy = -0.651625844219E+03 energy without entropy= -0.651536318687E+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 -37.3869 2 -39.1555 3 -38.6808 4 -38.6808 5 -39.2002
6 -37.2952 7 -37.4270 8 -37.4270 9 -42.2784 10 -42.2784
11 -45.4628 12 -45.4628 13 -45.1406 14 -45.2374 15 -45.4721
16 -45.4721 17-100.6426 18-100.6426 19-100.5108 20-100.5108
21 -96.4392 22 -96.4392 23 -96.3660 24 -96.3660 25 -97.8110
26 -97.8569 27 -97.5401 28 -97.5401 29 -97.0580 30 -95.5783
31 -96.0595 32 -96.0595 33 -80.3236 34 -80.3236 35 -80.5242
36 -80.5242 37 -80.3698 38 -80.3698 39 -80.4846 40 -80.4846
41 -80.3435 42 -80.3435 43 -80.3872 44 -80.3872 45 -79.6930
46 -79.6930 47 -79.5793 48 -79.5793 49 -80.3370 50 -78.6464
51 -78.6464 52 -80.4896 53 -80.4896 54 -81.1933 55 -81.1933
56 -79.2646 57 -79.2646 58 -77.5029 59 -76.2508 60 -76.2508
61 -76.2813 62 -76.2813 63 -76.3346 64 -76.3346 65 -76.3141
66 -76.3141 67 -76.1942 68 -76.1942 69 -76.5009 70 -76.5009
71 -76.5733 72 -76.5733 73 -76.1793 74 -76.1793 75 -81.7105
76 -79.5583 77 -81.7713 78 -78.3631 79 -78.3631 80 -81.8833
81 -81.8833 82 -81.6930 83 -81.6930 84 -77.5592 85 -77.5592
86 -79.7429 87 -42.7905 88 -44.2542 89 -41.0148 90 -41.0148
91 -42.6544 92 -42.6544 93 -42.7933 94 -42.7933 95 -44.0450
96 -44.0450 97 -44.4569 98 -44.4569 99 -44.2406 100 -44.2406
101 -42.6165 102 -42.6165 103 -43.4077 104 -43.4077 105 -41.6688
106 -41.3908 107 -45.4616 108 -45.2111 109 -41.5558 110 -45.5524
111 -44.0335 112 -45.3399 113 -42.1460 114 -42.1460 115 -41.1255
116 -41.1255 117 -45.4423 118 -45.4423 119 -44.8758 120 -44.8758
121 -45.2571 122 -45.2571 123 -44.4746 124 -44.4746 125 -41.4572
126 -41.4572 127 -39.7941 128 -39.7941 129 -41.7015 130 -43.1446
E-fermi : -2.3356 XC(G=0): -4.1731 alpha+bet : -3.1975
Fermi energy: -2.3356304835
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -31.8943 2.00000
3 -31.4271 2.00000
4 -31.4270 2.00000
5 -30.1769 2.00000
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272 -2.6439 2.00000
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275 -2.5844 2.00000
276 -2.5215 2.00000
277 -2.4795 1.99995
278 -2.4788 1.99995
279 -2.3991 1.92757
280 -2.3356 0.99869
281 -2.3329 0.93924
282 -2.2677 0.05471
283 -1.4496 0.00000
284 -0.7815 0.00000
285 -0.7328 0.00000
286 -0.6766 0.00000
287 -0.4094 0.00000
288 -0.3330 0.00000
289 0.0238 0.00000
290 0.1465 0.00000
291 0.2142 0.00000
292 0.5236 0.00000
293 0.5565 0.00000
294 0.9405 0.00000
295 0.9431 0.00000
296 1.1140 0.00000
297 1.1575 0.00000
298 1.1878 0.00000
299 1.3388 0.00000
300 1.5887 0.00000
301 1.6099 0.00000
302 1.6580 0.00000
303 1.7645 0.00000
304 1.8133 0.00000
305 1.8484 0.00000
306 1.9287 0.00000
307 1.9945 0.00000
308 2.0169 0.00000
309 2.0628 0.00000
310 2.1072 0.00000
311 2.2230 0.00000
312 2.2460 0.00000
313 2.3467 0.00000
314 2.4402 0.00000
315 2.4988 0.00000
316 2.4999 0.00000
317 2.6059 0.00000
318 2.6536 0.00000
319 2.7273 0.00000
320 2.7400 0.00000
321 2.7579 0.00000
322 2.7984 0.00000
323 2.8248 0.00000
324 2.8484 0.00000
325 2.9089 0.00000
326 2.9632 0.00000
327 2.9904 0.00000
328 3.0240 0.00000
329 3.0393 0.00000
330 3.0882 0.00000
331 3.1157 0.00000
332 3.1538 0.00000
333 3.1831 0.00000
334 3.2099 0.00000
335 3.2859 0.00000
336 3.3248 0.00000
337 3.3320 0.00000
338 3.3468 0.00000
339 3.3707 0.00000
340 3.4665 0.00000
341 3.5257 0.00000
342 3.5342 0.00000
343 3.5783 0.00000
344 3.5974 0.00000
345 3.6229 0.00000
346 3.6635 0.00000
347 3.7250 0.00000
348 3.7738 0.00000
349 3.8534 0.00000
350 3.9046 0.00000
351 3.9612 0.00000
352 4.0137 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.9303 2.00000
2 -31.8943 2.00000
3 -31.4270 2.00000
4 -31.4270 2.00000
5 -30.1769 2.00000
6 -30.1766 2.00000
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Number of pair interactions contributing to vdW energy: 1193409
Edisp (eV): -9.34596
FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.137E+02 0.292E-10 -.272E+03 -.441E-12 -.346E-13 -.970E-12 0.137E+02 0.000E+00 0.269E+03 -.120E-01 0.214E-11 0.344E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.20942 8.02780 2.48368 -0.201059 0.000000 0.033351
4.77740 8.02780 5.07779 0.113688 0.000000 0.039316
5.53712 12.93562 4.80799 0.006226 -0.002333 -0.021052
5.53712 3.11998 4.80799 0.006226 0.002333 -0.021052
0.12676 0.00000 5.04732 0.121127 0.000000 -0.075379
3.69896 0.00000 2.59018 -0.035546 0.000000 -0.008492
2.79551 5.07889 2.64243 -0.010033 0.023310 0.023942
2.79551 10.97671 2.64243 -0.010033 -0.023310 0.023942
9.01397 11.94768 3.84874 -0.087689 0.023632 -0.130498
9.01397 4.10792 3.84874 -0.087689 -0.023632 -0.130498
1.19158 11.84472 8.62504 0.129073 -0.050400 0.229499
1.19158 4.21088 8.62504 0.129073 0.050400 0.229499
8.31003 0.00000 8.90631 0.080114 0.000000 0.204230
3.53519 8.02780 8.87385 -0.196690 0.000000 0.182121
6.00716 12.27462 8.67075 0.012337 -0.108220 0.156115
6.00716 3.78098 8.67075 0.012337 0.108220 0.156115
8.46533 13.38413 7.18931 -0.085994 0.234508 -0.757223
8.46533 2.67147 7.18931 -0.085994 -0.234508 -0.757223
3.73933 10.71397 7.19235 0.111166 -0.107787 -0.005908
3.73933 5.34163 7.19235 0.111166 0.107787 -0.005908
9.49092 5.35845 1.07518 -0.249975 0.051044 -0.400528
9.49092 10.69715 1.07518 -0.249975 -0.051044 -0.400528
4.68268 2.76250 1.20086 -0.121880 -0.068722 -0.277303
4.68268 13.29310 1.20086 -0.121880 0.068722 -0.277303
1.53370 8.02780 5.22697 -0.011860 0.000000 -0.004747
7.62739 8.02780 6.93609 0.116400 0.000000 0.118085
2.80953 14.23993 5.89233 -0.061094 -0.028591 0.065303
2.80953 1.81567 5.89233 -0.061094 0.028591 0.065303
6.88509 0.00000 3.71563 -0.035980 0.000000 0.149865
0.71275 0.00000 2.15751 -0.101337 0.000000 0.127217
5.69806 6.10550 2.99779 0.069785 -0.023079 0.142086
5.69806 9.95010 2.99779 0.069785 0.023079 0.142086
4.32618 11.92762 7.83878 0.121092 0.085122 0.270952
4.32618 4.12798 7.83878 0.121092 -0.085122 0.270952
9.06322 12.15805 7.81463 0.094261 -0.057593 0.139973
9.06322 3.89755 7.81463 0.094261 0.057593 0.139973
7.02583 13.40546 7.54414 -0.199747 -0.084925 0.040555
7.02583 2.65014 7.54414 -0.199747 0.084925 0.040555
9.10304 14.59001 7.84939 0.096910 -0.112998 0.074699
9.10304 1.46559 7.84939 0.096910 0.112998 0.074699
4.37918 9.49761 7.83760 -0.061465 0.059384 0.090695
4.37918 6.55799 7.83760 -0.061465 -0.059384 0.090695
2.29713 10.69591 7.57001 -0.302090 0.116737 0.053804
2.29713 5.35969 7.57001 -0.302090 -0.116737 0.053804
8.63645 13.45796 5.75835 0.225890 -0.037248 0.174602
8.63645 2.59764 5.75835 0.225890 0.037248 0.174602
3.93210 10.69129 5.77496 0.082040 0.073541 -0.464154
3.93210 5.36431 5.77496 0.082040 -0.073541 -0.464154
1.67571 8.02780 8.12323 -0.051902 0.000000 0.322419
7.53330 10.87415 5.01490 -0.152199 -0.150107 -0.179021
7.53330 5.18145 5.01490 -0.152199 0.150107 -0.179021
1.95642 13.71849 8.59028 -0.297034 -0.150226 0.099934
1.95642 2.33711 8.59028 -0.297034 0.150226 0.099934
6.83094 10.41457 8.62970 -0.268012 -0.056305 -0.146425
6.83094 5.64103 8.62970 -0.268012 0.056305 -0.146425
0.75629 11.03391 5.17217 -0.017281 -0.141536 -0.134302
0.75629 5.02169 5.17217 -0.017281 0.141536 -0.134302
2.84277 8.02780 2.35371 -0.031555 0.000000 -0.030428
3.98538 3.92401 0.61585 0.082923 -0.039490 -0.133585
3.98538 12.13159 0.61585 0.082923 0.039490 -0.133585
8.69080 4.15536 0.81274 0.130512 -0.041491 -0.214672
8.69080 11.90024 0.81274 0.130512 0.041491 -0.214672
1.27526 5.20855 0.60954 -0.066656 -0.037669 -0.118129
1.27526 10.84705 0.60954 -0.066656 0.037669 -0.118129
8.87553 6.56270 0.48929 -0.014376 -0.202674 -0.061342
8.87553 9.49290 0.48929 -0.014376 0.202674 -0.061342
4.25744 1.50826 0.53837 0.116485 0.278882 -0.056048
4.25744 14.54734 0.53837 0.116485 -0.278882 -0.056048
6.15524 2.93330 1.01151 -0.073975 0.007782 -0.112250
6.15524 13.12230 1.01151 -0.073975 -0.007782 -0.112250
9.51797 5.55338 2.61290 0.117551 0.130243 0.369627
9.51797 10.50222 2.61290 0.117551 -0.130243 0.369627
4.35141 2.67484 2.67321 -0.033881 0.012487 0.134907
4.35141 13.38076 2.67321 -0.033881 -0.012487 0.134907
5.28652 8.02780 10.08689 0.076989 0.000000 -0.052321
6.45496 0.00000 8.37167 -0.367527 0.000000 0.189322
0.58531 0.00000 9.98645 -0.038744 0.000000 -0.129175
0.84632 2.70135 3.52252 0.082330 -0.236177 -0.184642
0.84632 13.35425 3.52252 0.082330 0.236177 -0.184642
5.61515 13.52939 10.22655 -0.088290 -0.055079 0.001214
5.61515 2.52621 10.22655 -0.088290 0.055079 0.001214
0.64232 10.52441 10.09060 -0.045991 -0.155756 -0.059040
0.64232 5.53119 10.09060 -0.045991 0.155756 -0.059040
7.58070 2.97651 3.05871 -0.075707 0.093526 0.106878
7.58070 13.07909 3.05871 -0.075707 -0.093526 0.106878
5.50880 0.00000 6.15788 -0.048651 0.000000 -0.015755
1.58369 8.02780 7.10110 -0.159933 0.000000 -0.164006
0.77986 8.02780 8.51915 0.189117 0.000000 -0.156763
6.83986 10.53577 4.29988 0.206372 0.024959 0.142786
6.83986 5.51983 4.29988 0.206372 -0.024959 0.142786
7.83829 10.04855 5.44486 0.031136 0.113979 -0.008711
7.83829 6.00705 5.44486 0.031136 -0.113979 -0.008711
2.44850 13.85983 7.68137 0.073796 -0.030704 -0.065847
2.44850 2.19577 7.68137 0.073796 0.030704 -0.065847
1.11628 14.22119 8.38828 0.110177 -0.047009 0.111257
1.11628 1.83441 8.38828 0.110177 0.047009 0.111257
7.59285 10.16983 8.04598 -0.137465 0.089159 0.111703
7.59285 5.88577 8.04598 -0.137465 -0.089159 0.111703
6.11253 9.80673 8.27168 0.144026 0.291303 0.206831
6.11253 6.24887 8.27168 0.144026 -0.291303 0.206831
0.89769 10.06187 5.05071 0.029594 -0.005134 -0.053478
0.89769 5.99373 5.05071 0.029594 0.005134 -0.053478
1.21477 11.24493 5.99825 0.136872 0.040798 -0.026388
1.21477 4.81067 5.99825 0.136872 -0.040798 -0.026388
2.59792 8.02780 3.29921 -0.017319 0.000000 0.015603
3.81791 8.02780 2.30168 0.107339 0.000000 -0.030927
5.43462 8.02780 11.04831 -0.126166 0.000000 0.057832
6.17235 8.02780 9.65805 -0.067933 0.000000 -0.013079
5.99907 0.00000 7.24324 -0.052762 0.000000 0.009359
0.81618 0.00000 10.92848 -0.138247 0.000000 0.258891
5.66182 0.00000 8.93728 0.128929 0.000000 0.072566
1.44199 0.00000 9.50476 -0.081805 0.000000 0.044615
1.58056 2.48255 4.13863 -0.059584 0.035743 -0.121542
1.58056 13.57305 4.13863 -0.059584 -0.035743 -0.121542
0.75141 1.91943 2.88164 0.126283 0.168335 0.187170
0.75141 14.13617 2.88164 0.126283 -0.168335 0.187170
4.74604 13.70843 10.64903 0.073251 -0.177500 -0.069762
4.74604 2.34717 10.64903 0.073251 0.177500 -0.069762
6.06914 14.41820 10.20007 0.172146 -0.030826 0.023725
6.06914 1.63740 10.20007 0.172146 0.030826 0.023725
9.29387 10.33320 10.26379 0.118229 0.107833 0.004501
9.29387 5.72240 10.26379 0.118229 -0.107833 0.004501
1.10163 9.62656 10.16504 0.057901 0.271768 0.027753
1.10163 6.42904 10.16504 0.057901 -0.271768 0.027753
7.56273 1.99869 3.12204 0.110335 -0.078204 0.028620
7.56273 14.05691 3.12204 0.110335 0.078204 0.028620
7.09455 3.14368 2.14934 0.054062 -0.101300 0.197692
7.09455 12.91192 2.14934 0.054062 0.101300 0.197692
6.06529 0.00000 5.24787 -0.188049 0.000000 -0.024589
4.52797 0.00000 6.03775 0.194669 0.000000 0.050920
-----------------------------------------------------------------------------------
total drift: 0.009463 0.000000 0.005939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -660.9718043865 eV
energy without entropy= -660.8822788552 energy(sigma->0) = -660.92704162
d Force = 0.1339822E+00[ 0.347E-01, 0.233E+00] d Energy = 0.1343237E+00-0.341E-03
d Force = 0.3431103E+03[ 0.345E+03, 0.341E+03] d Ewald = 0.3431132E+03-0.294E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5093440E-01 (-0.1913390E+01)
number of electron 559.9999810 magnetization
augmentation part 34.6142197 magnetization
free energy = -0.651676701458E+03 energy without entropy= -0.651593204239E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5369192E+00 (-0.6541621E+00)
number of electron 559.9999817 magnetization
augmentation part 34.1857610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2433
0.2433
free energy = -0.652213620679E+03 energy without entropy= -0.652168451306E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.4124074E+00 (-0.2481674E+00)
number of electron 559.9999806 magnetization
augmentation part 34.4340826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1997
0.3058 0.0936
free energy = -0.651801213256E+03 energy without entropy= -0.651727008258E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4792289E-01 (-0.2025133E+00)
number of electron 559.9999811 magnetization
augmentation part 34.7261618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4436
1.0968 0.1597 0.0744
free energy = -0.651753290364E+03 energy without entropy= -0.651689496347E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2924772E-01 (-0.6641325E-01)
number of electron 559.9999812 magnetization
augmentation part 34.3989418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
1.4028 0.8287 0.1460 0.0751
free energy = -0.651724042648E+03 energy without entropy= -0.651639010773E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3188716E-01 (-0.8789017E-01)
number of electron 559.9999809 magnetization
augmentation part 34.7572259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.9521 0.9602 0.4079 0.1404 0.0751
free energy = -0.651755929806E+03 energy without entropy= -0.651698784332E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4267326E-01 (-0.2071674E-01)
number of electron 559.9999811 magnetization
augmentation part 34.5330410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.1014 0.9766 0.0751 0.1406 0.3905 0.3905
free energy = -0.651713256548E+03 energy without entropy= -0.651627686445E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1011453E-02 (-0.3088392E-02)
number of electron 559.9999810 magnetization
augmentation part 34.5643564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
2.2552 0.8978 0.7026 0.5137 0.0751 0.1404 0.2164
free energy = -0.651712245095E+03 energy without entropy= -0.651623636284E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3743240E-03 (-0.3987760E-03)
number of electron 559.9999810 magnetization
augmentation part 34.5645256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
2.4241 1.0455 1.0455 0.4724 0.4724 0.0751 0.1404 0.2136
free energy = -0.651711870771E+03 energy without entropy= -0.651623850708E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2140566E-03 (-0.1273135E-02)
number of electron 559.9999811 magnetization
augmentation part 34.5030707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.4227 1.0948 1.0948 0.5742 0.5742 0.4113 0.0751 0.1404 0.2136
free energy = -0.651711656715E+03 energy without entropy= -0.651621301517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.4759389E-03 (-0.2795238E-03)
number of electron 559.9999811 magnetization
augmentation part 34.5355747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7663
2.4206 1.2791 1.2791 0.6700 0.6700 0.4573 0.4573 0.0751 0.1404 0.2138
free energy = -0.651711180776E+03 energy without entropy= -0.651621679598E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2958351E-04 (-0.1630014E-04)
number of electron 559.9999811 magnetization
augmentation part 34.5355747 magnetization
free energy = -0.651711210359E+03 energy without entropy= -0.651621313657E+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 -37.3771 2 -39.1590 3 -38.6797 4 -38.6797 5 -39.2277
6 -37.2985 7 -37.4150 8 -37.4150 9 -42.2704 10 -42.2704
11 -45.4235 12 -45.4235 13 -45.1483 14 -45.2526 15 -45.4579
16 -45.4579 17-100.6508 18-100.6508 19-100.5286 20-100.5286
21 -96.4239 22 -96.4239 23 -96.3528 24 -96.3528 25 -97.8123
26 -97.8602 27 -97.5455 28 -97.5455 29 -97.0782 30 -95.5597
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96 -44.0894 97 -44.4695 98 -44.4695 99 -44.3430 100 -44.3430
101 -42.6283 102 -42.6283 103 -43.3626 104 -43.3626 105 -41.6474
106 -41.3454 107 -45.4760 108 -45.2417 109 -41.5607 110 -45.5382
111 -44.1025 112 -45.3656 113 -42.1688 114 -42.1688 115 -41.1923
116 -41.1923 117 -45.4507 118 -45.4507 119 -44.8862 120 -44.8862
121 -45.2918 122 -45.2918 123 -44.5395 124 -44.5395 125 -41.4402
126 -41.4402 127 -39.7949 128 -39.7949 129 -41.7146 130 -43.1855
E-fermi : -2.3333 XC(G=0): -4.1725 alpha+bet : -3.1975
Fermi energy: -2.3332894203
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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306 1.9089 0.00000
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312 2.2286 0.00000
313 2.3208 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193440
Edisp (eV): -9.34687
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 468.64792 468.64792 468.64792
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Hartree119012.22282119005.45432************ -0.00000 -0.00000 260.29473
E(xc) -2503.27760 -2505.14386 -2501.95880 -0.00000 -0.00000 1.00561
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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-------------------------------------------------------------------------------------
Total 11.23564 9.68254 8.01180 0.00000 0.00000 -1.09996
in kB 4.88573 4.21038 3.48387 0.00000 0.00000 -0.47831
external pressure = 4.19 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 3684.50
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length of vectors
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-----------------------------------------------------------------------------------------------
-.125E+02 -.358E-11 -.264E+03 -.112E-11 0.141E-12 -.576E-12 0.125E+02 0.000E+00 0.272E+03 -.593E-02 -.489E-12 -.788E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.19721 8.02780 2.47645 -0.182540 0.000000 0.026654
4.78208 8.02780 5.08133 0.114049 0.000000 0.019488
5.53595 12.93354 4.80669 -0.008218 0.000952 -0.042526
5.53595 3.12206 4.80669 -0.008218 -0.000952 -0.042526
0.13288 0.00000 5.05054 0.129161 0.000000 -0.098092
3.69759 0.00000 2.58681 -0.035903 0.000000 -0.020949
2.79479 5.08376 2.63909 -0.015155 0.019051 0.014008
2.79479 10.97184 2.63909 -0.015155 -0.019051 0.014008
9.01586 11.94425 3.83774 -0.077592 0.041070 -0.126115
9.01586 4.11135 3.83774 -0.077592 -0.041070 -0.126115
1.18964 11.83879 8.62486 0.101874 -0.001127 0.220059
1.18964 4.21681 8.62486 0.101874 0.001127 0.220059
8.31172 0.00000 8.90325 0.034916 0.000000 0.222572
3.53434 8.02780 8.87368 -0.229283 0.000000 0.203079
6.00745 12.28259 8.66981 0.038743 -0.146191 0.142782
6.00745 3.77301 8.66981 0.038743 0.146191 0.142782
8.46573 13.38903 7.17887 -0.180297 -0.079085 0.205517
8.46573 2.66657 7.17887 -0.180297 0.079085 0.205517
3.74052 10.71187 7.19252 -0.091822 0.061757 -0.155299
3.74052 5.34373 7.19252 -0.091822 -0.061757 -0.155299
9.48747 5.36060 1.06682 -0.043919 -0.092381 -0.033666
9.48747 10.69500 1.06682 -0.043919 0.092381 -0.033666
4.68123 2.76268 1.19482 -0.036477 0.043205 0.001739
4.68123 13.29292 1.19482 -0.036477 -0.043205 0.001739
1.53436 8.02780 5.22005 -0.007891 0.000000 0.060831
7.63048 8.02780 6.94997 0.118334 0.000000 0.117952
2.80919 14.23982 5.89346 -0.065148 -0.034206 0.094040
2.80919 1.81578 5.89346 -0.065148 0.034206 0.094040
6.88430 0.00000 3.72108 -0.026376 0.000000 0.144863
0.71036 0.00000 2.15341 -0.105465 0.000000 0.143887
5.70008 6.10152 2.99983 0.038809 -0.002136 0.121654
5.70008 9.95408 2.99983 0.038809 0.002136 0.121654
4.32484 11.92923 7.84492 0.010764 -0.082896 0.170329
4.32484 4.12637 7.84492 0.010764 0.082896 0.170329
9.06164 12.15806 7.81881 -0.052902 0.172730 -0.047582
9.06164 3.89754 7.81881 -0.052902 -0.172730 -0.047582
7.02108 13.40791 7.53621 0.032058 -0.047258 -0.092989
7.02108 2.64769 7.53621 0.032058 0.047258 -0.092989
9.10315 14.58967 7.85187 0.050604 -0.121448 -0.023761
9.10315 1.46593 7.85187 0.050604 0.121448 -0.023761
4.37859 9.49661 7.83730 -0.078911 0.054251 0.087489
4.37859 6.55899 7.83730 -0.078911 -0.054251 0.087489
2.28886 10.69352 7.56651 0.073244 0.094084 -0.057280
2.28886 5.36208 7.56651 0.073244 -0.094084 -0.057280
8.64398 13.45944 5.75971 0.273494 -0.002316 -0.365491
8.64398 2.59616 5.75971 0.273494 0.002316 -0.365491
3.93711 10.69135 5.77021 0.031620 0.086720 -0.131282
3.93711 5.36425 5.77021 0.031620 -0.086720 -0.131282
1.67260 8.02780 8.12708 0.068565 0.000000 0.050581
7.53117 10.87375 5.01418 0.002978 -0.004604 -0.044468
7.53117 5.18185 5.01418 0.002978 0.004604 -0.044468
1.95141 13.71144 8.59549 -0.102936 -0.178043 0.058522
1.95141 2.34416 8.59549 -0.102936 0.178043 0.058522
6.82665 10.41968 8.63000 -0.094316 0.120239 -0.020523
6.82665 5.63592 8.63000 -0.094316 -0.120239 -0.020523
0.75507 11.03235 5.16671 0.034036 -0.041408 -0.008930
0.75507 5.02325 5.16671 0.034036 0.041408 -0.008930
2.84201 8.02780 2.35537 0.084063 0.000000 -0.046193
3.98983 3.92615 0.61177 0.029558 0.051469 -0.190251
3.98983 12.12945 0.61177 0.029558 -0.051469 -0.190251
8.69305 4.15510 0.81241 0.050671 -0.179878 -0.241400
8.69305 11.90050 0.81241 0.050671 0.179878 -0.241400
1.27278 5.20892 0.60208 -0.078855 -0.019767 -0.110452
1.27278 10.84668 0.60208 -0.078855 0.019767 -0.110452
8.86906 6.55567 0.48522 -0.125268 0.071592 -0.177754
8.86906 9.49993 0.48522 -0.125268 -0.071592 -0.177754
4.26125 1.51342 0.53183 0.046394 0.079092 -0.153829
4.26125 14.54218 0.53183 0.046394 -0.079092 -0.153829
6.15582 2.93406 1.01366 -0.068811 0.007360 -0.123913
6.15582 13.12154 1.01366 -0.068811 -0.007360 -0.123913
9.51845 5.55568 2.61375 0.126107 0.161672 0.112875
9.51845 10.49992 2.61375 0.126107 -0.161672 0.112875
4.34368 2.67517 2.66976 0.000803 0.008436 0.033058
4.34368 13.38043 2.66976 0.000803 -0.008436 0.033058
5.28154 8.02780 10.08649 0.031178 0.000000 -0.022425
6.45232 0.00000 8.38094 -0.189969 0.000000 -0.012650
0.57808 0.00000 9.98874 0.009350 0.000000 0.020896
0.85023 2.69901 3.51922 0.020448 -0.029582 -0.066328
0.85023 13.35659 3.51922 0.020448 0.029582 -0.066328
5.62490 13.52066 10.23437 -0.104792 0.011946 0.022448
5.62490 2.53494 10.23437 -0.104792 -0.011946 0.022448
0.64852 10.52936 10.09823 -0.071426 -0.074982 -0.071451
0.64852 5.52624 10.09823 -0.071426 0.074982 -0.071451
7.57989 2.97671 3.05990 -0.054652 -0.022607 0.143589
7.57989 13.07889 3.05990 -0.054652 0.022607 0.143589
5.50662 0.00000 6.15996 0.041124 0.000000 0.041044
1.58224 8.02780 7.09808 -0.145287 0.000000 0.004550
0.77815 8.02780 8.51856 0.057087 0.000000 -0.099209
6.84542 10.53540 4.30641 0.067093 -0.034506 0.003655
6.84542 5.52020 4.30641 0.067093 0.034506 0.003655
7.84243 10.05333 5.44551 0.053730 0.052051 0.023612
7.84243 6.00227 5.44551 0.053730 -0.052051 0.023612
2.44861 13.85681 7.68702 0.016702 -0.041837 -0.008657
2.44861 2.19879 7.68702 0.016702 0.041837 -0.008657
1.11687 14.21757 8.39853 -0.000667 0.008565 0.072081
1.11687 1.83803 8.39853 -0.000667 -0.008565 0.072081
7.58896 10.17091 8.05004 -0.104494 0.086325 0.087191
7.58896 5.88469 8.05004 -0.104494 -0.086325 0.087191
6.11343 9.81482 8.27978 -0.043092 0.115825 0.109178
6.11343 6.24078 8.27978 -0.043092 -0.115825 0.109178
0.89918 10.06217 5.04842 0.027465 -0.080251 -0.085455
0.89918 5.99343 5.04842 0.027465 0.080251 -0.085455
1.21840 11.24459 5.99253 0.082307 0.031078 -0.107425
1.21840 4.81101 5.99253 0.082307 -0.031078 -0.107425
2.59766 8.02780 3.30174 0.017311 0.000000 -0.015265
3.81969 8.02780 2.29711 -0.031270 0.000000 0.007406
5.42980 8.02780 11.04766 -0.135488 0.000000 0.075129
6.16655 8.02780 9.65967 0.004013 0.000000 -0.058605
5.99497 0.00000 7.24451 -0.052621 0.000000 0.007216
0.80946 0.00000 10.93329 -0.189192 0.000000 0.153624
5.66144 0.00000 8.94115 -0.059215 0.000000 0.222303
1.43765 0.00000 9.51310 -0.064214 0.000000 0.005500
1.58168 2.48558 4.13856 -0.016693 0.007451 -0.107635
1.58168 13.57002 4.13856 -0.016693 -0.007451 -0.107635
0.75321 1.92057 2.88422 0.127457 0.014321 0.060854
0.75321 14.13503 2.88422 0.127457 -0.014321 0.060854
4.75037 13.70164 10.64550 0.066272 -0.193215 -0.063016
4.75037 2.35396 10.64550 0.066272 0.193215 -0.063016
6.07035 14.41466 10.20441 0.185517 -0.047242 0.019836
6.07035 1.64094 10.20441 0.185517 0.047242 0.019836
9.29968 10.33783 10.26289 0.070683 0.100170 0.020929
9.29968 5.71777 10.26289 0.070683 -0.100170 0.020929
1.10363 9.63273 10.16605 0.117450 0.171667 0.041250
1.10363 6.42287 10.16605 0.117450 -0.171667 0.041250
7.56941 1.99659 3.12275 0.103998 0.022721 0.018423
7.56941 14.05901 3.12275 0.103998 -0.022721 0.018423
7.09212 3.14074 2.15124 0.036194 -0.091455 0.173966
7.09212 12.91486 2.15124 0.036194 0.091455 0.173966
6.06103 0.00000 5.24785 -0.159479 0.000000 -0.015738
4.52787 0.00000 6.03931 0.103780 0.000000 0.058338
-----------------------------------------------------------------------------------
total drift: 0.002049 -0.000000 0.013156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.0580767369 eV
energy without entropy= -660.9681800350 energy(sigma->0) = -661.01312839
d Force = 0.8579926E-01[ 0.465E-01, 0.125E+00] d Energy = 0.8627235E-01-0.473E-03
d Force = 0.1332983E+03[ 0.133E+03, 0.133E+03] d Ewald = 0.1332985E+03-0.186E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.086272 1 .order -0.085799 -0.125058 -0.046541
(g-gl).g = 0.280E+00 g.g = 0.374E+00 gl.gl = 0.522E+00
g(Force) = 0.374E+00 g(Stress)= 0.000E+00 ortho = 0.601E-01
gamma = 0.53747
trial = 0.30748
opt step = 0.48000 (harmonic = 0.48973) maximal distance =0.02165890
next E = -661.071217 (d E = -0.09941)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2442049E-02 (-0.6022915E+00)
number of electron 559.9999823 magnetization
augmentation part 34.5715979 magnetization
free energy = -0.651713622824E+03 energy without entropy= -0.651626085834E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1930513E+00 (-0.1930492E+00)
number of electron 559.9999830 magnetization
augmentation part 34.2061210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1414
0.1414
free energy = -0.651906674145E+03 energy without entropy= -0.651859281280E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1724938E+00 (-0.1353670E+00)
number of electron 559.9999821 magnetization
augmentation part 34.6143436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3598
0.6322 0.0873
free energy = -0.651734180301E+03 energy without entropy= -0.651652030400E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5937957E-01 (-0.9354444E-01)
number of electron 559.9999827 magnetization
augmentation part 34.6369416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4241
1.0861 0.1073 0.0790
free energy = -0.651793559874E+03 energy without entropy= -0.651723434441E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6915957E-01 (-0.3389350E-01)
number of electron 559.9999824 magnetization
augmentation part 34.4997715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5179
1.2912 0.5983 0.1013 0.0809
free energy = -0.651724400306E+03 energy without entropy= -0.651634554513E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1037789E-02 (-0.2747861E-02)
number of electron 559.9999824 magnetization
augmentation part 34.5460400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
1.9870 0.9723 0.3877 0.1004 0.0810
free energy = -0.651725438095E+03 energy without entropy= -0.651636539648E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8115142E-03 (-0.1917031E-02)
number of electron 559.9999823 magnetization
augmentation part 34.5548751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
2.0897 0.9804 0.0809 0.1005 0.3666 0.3146
free energy = -0.651726249609E+03 energy without entropy= -0.651636853645E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1223851E-02 (-0.1242336E-02)
number of electron 559.9999823 magnetization
augmentation part 34.5411151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6805
2.2722 0.9360 0.7418 0.4231 0.0809 0.1005 0.2089
free energy = -0.651725025758E+03 energy without entropy= -0.651635819420E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.7677302E-04 (-0.6922373E-04)
number of electron 559.9999823 magnetization
augmentation part 34.5411151 magnetization
free energy = -0.651724948985E+03 energy without entropy= -0.651635126056E+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 -37.3711 2 -39.1594 3 -38.6784 4 -38.6784 5 -39.2427
6 -37.3013 7 -37.4078 8 -37.4078 9 -42.2650 10 -42.2650
11 -45.3997 12 -45.3997 13 -45.1506 14 -45.2593 15 -45.4486
16 -45.4486 17-100.6547 18-100.6547 19-100.5387 20-100.5387
21 -96.4170 22 -96.4170 23 -96.3476 24 -96.3476 25 -97.8115
26 -97.8603 27 -97.5476 28 -97.5476 29 -97.0894 30 -95.5496
31 -96.0236 32 -96.0236 33 -80.3266 34 -80.3266 35 -80.4091
36 -80.4091 37 -80.3321 38 -80.3321 39 -80.4787 40 -80.4787
41 -80.4031 42 -80.4031 43 -80.3550 44 -80.3550 45 -79.8758
46 -79.8758 47 -79.5866 48 -79.5866 49 -80.3394 50 -78.6870
51 -78.6870 52 -80.4923 53 -80.4923 54 -81.2107 55 -81.2107
56 -79.2494 57 -79.2494 58 -77.4781 59 -76.2390 60 -76.2390
61 -76.2763 62 -76.2763 63 -76.3194 64 -76.3194 65 -76.3359
66 -76.3359 67 -76.1994 68 -76.1994 69 -76.4936 70 -76.4936
71 -76.4799 72 -76.4799 73 -76.1220 74 -76.1220 75 -81.7348
76 -79.5704 77 -81.8047 78 -78.3804 79 -78.3804 80 -81.9099
81 -81.9099 82 -81.7304 83 -81.7304 84 -77.5663 85 -77.5663
86 -79.7889 87 -42.6943 88 -44.3167 89 -41.1738 90 -41.1738
91 -42.7180 92 -42.7180 93 -42.7687 94 -42.7687 95 -44.1127
96 -44.1127 97 -44.4752 98 -44.4752 99 -44.4007 100 -44.4007
101 -42.6331 102 -42.6331 103 -43.3360 104 -43.3360 105 -41.6337
106 -41.3192 107 -45.4827 108 -45.2578 109 -41.5642 110 -45.5284
111 -44.1397 112 -45.3785 113 -42.1810 114 -42.1810 115 -41.2306
116 -41.2306 117 -45.4540 118 -45.4540 119 -44.8897 120 -44.8897
121 -45.3094 122 -45.3094 123 -44.5739 124 -44.5739 125 -41.4306
126 -41.4306 127 -39.7958 128 -39.7958 129 -41.7215 130 -43.2077
E-fermi : -2.3317 XC(G=0): -4.1726 alpha+bet : -3.1975
Fermi energy: -2.3317472058
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.9726 2.00000
2 -31.8978 2.00000
3 -31.4244 2.00000
4 -31.4243 2.00000
5 -30.1568 2.00000
6 -30.1565 2.00000
7 -30.1207 2.00000
8 -30.0556 2.00000
9 -29.1252 2.00000
10 -29.1187 2.00000
11 -28.9742 2.00000
12 -28.9677 2.00000
13 -26.4232 2.00000
14 -26.3931 2.00000
15 -26.3889 2.00000
16 -26.3396 2.00000
17 -26.1873 2.00000
18 -26.1834 2.00000
19 -25.8255 2.00000
20 -25.8201 2.00000
21 -25.1960 2.00000
22 -25.1899 2.00000
23 -25.0292 2.00000
24 -25.0282 2.00000
25 -25.0228 2.00000
26 -25.0224 2.00000
27 -24.9141 2.00000
28 -24.9140 2.00000
29 -24.9122 2.00000
30 -24.8798 2.00000
31 -24.8692 2.00000
32 -24.8490 2.00000
33 -24.8453 2.00000
34 -24.7992 2.00000
35 -24.7875 2.00000
36 -24.7534 2.00000
37 -24.7423 2.00000
38 -24.6936 2.00000
39 -24.6898 2.00000
40 -24.5263 2.00000
41 -23.9789 2.00000
42 -23.9758 2.00000
43 -23.5927 2.00000
44 -23.2608 2.00000
45 -23.2597 2.00000
46 -22.9578 2.00000
47 -22.9553 2.00000
48 -22.2027 2.00000
49 -22.1906 2.00000
50 -22.1870 2.00000
51 -20.9506 2.00000
52 -20.9186 2.00000
53 -20.8669 2.00000
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55 -20.7574 2.00000
56 -20.7449 2.00000
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63 -17.4846 2.00000
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68 -15.9252 2.00000
69 -15.8525 2.00000
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71 -15.5320 2.00000
72 -15.4565 2.00000
73 -15.4395 2.00000
74 -15.2818 2.00000
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78 -15.0411 2.00000
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84 -14.8815 2.00000
85 -14.8602 2.00000
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88 -14.1910 2.00000
89 -14.0766 2.00000
90 -14.0564 2.00000
91 -13.9128 2.00000
92 -13.8754 2.00000
93 -13.7155 2.00000
94 -13.7137 2.00000
95 -13.7091 2.00000
96 -13.7027 2.00000
97 -13.6849 2.00000
98 -13.6638 2.00000
99 -13.6574 2.00000
100 -13.6187 2.00000
101 -13.6081 2.00000
102 -13.6070 2.00000
103 -13.5598 2.00000
104 -13.5588 2.00000
105 -13.4099 2.00000
106 -13.3618 2.00000
107 -12.9742 2.00000
108 -12.9342 2.00000
109 -12.8836 2.00000
110 -12.8244 2.00000
111 -12.7407 2.00000
112 -12.7167 2.00000
113 -12.6281 2.00000
114 -12.5322 2.00000
115 -12.5120 2.00000
116 -12.3756 2.00000
117 -12.2679 2.00000
118 -12.2373 2.00000
119 -12.0292 2.00000
120 -11.9086 2.00000
121 -11.8512 2.00000
122 -11.6736 2.00000
123 -11.6348 2.00000
124 -11.6174 2.00000
125 -11.5795 2.00000
126 -11.3726 2.00000
127 -11.3515 2.00000
128 -11.3192 2.00000
129 -11.2974 2.00000
130 -11.2815 2.00000
131 -11.2094 2.00000
132 -11.0402 2.00000
133 -10.9686 2.00000
134 -10.9470 2.00000
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136 -10.9160 2.00000
137 -10.8570 2.00000
138 -10.8209 2.00000
139 -10.6064 2.00000
140 -10.5976 2.00000
141 -10.3794 2.00000
142 -10.3513 2.00000
143 -10.3371 2.00000
144 -10.3342 2.00000
145 -10.2982 2.00000
146 -10.1648 2.00000
147 -9.6265 2.00000
148 -9.6256 2.00000
149 -9.6188 2.00000
150 -9.5772 2.00000
151 -9.4612 2.00000
152 -9.3753 2.00000
153 -9.3579 2.00000
154 -9.2447 2.00000
155 -9.2392 2.00000
156 -9.1211 2.00000
157 -9.1146 2.00000
158 -9.0927 2.00000
159 -8.9810 2.00000
160 -8.9632 2.00000
161 -8.8049 2.00000
162 -8.7733 2.00000
163 -8.7604 2.00000
164 -8.7294 2.00000
165 -8.7168 2.00000
166 -8.7106 2.00000
167 -8.5799 2.00000
168 -8.5479 2.00000
169 -8.5206 2.00000
170 -8.5043 2.00000
171 -8.4866 2.00000
172 -8.4643 2.00000
173 -8.4486 2.00000
174 -8.4101 2.00000
175 -8.3919 2.00000
176 -8.3065 2.00000
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194 -7.4436 2.00000
195 -7.4230 2.00000
196 -7.3852 2.00000
197 -7.3445 2.00000
198 -7.3346 2.00000
199 -7.2202 2.00000
200 -7.2025 2.00000
201 -7.1745 2.00000
202 -7.1673 2.00000
203 -7.0464 2.00000
204 -6.7935 2.00000
205 -6.7273 2.00000
206 -6.6968 2.00000
207 -6.6658 2.00000
208 -6.6605 2.00000
209 -6.6017 2.00000
210 -6.5894 2.00000
211 -6.5300 2.00000
212 -6.5026 2.00000
213 -6.3856 2.00000
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216 -6.2990 2.00000
217 -6.2588 2.00000
218 -5.8766 2.00000
219 -5.7954 2.00000
220 -5.6692 2.00000
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235 -5.0122 2.00000
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238 -4.8702 2.00000
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240 -4.8105 2.00000
241 -4.7922 2.00000
242 -4.7716 2.00000
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244 -4.5919 2.00000
245 -4.5831 2.00000
246 -4.5534 2.00000
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248 -4.4842 2.00000
249 -4.4441 2.00000
250 -4.4139 2.00000
251 -4.3959 2.00000
252 -4.3358 2.00000
253 -4.3300 2.00000
254 -4.2760 2.00000
255 -4.2280 2.00000
256 -4.2256 2.00000
257 -4.1939 2.00000
258 -4.1861 2.00000
259 -4.1425 2.00000
260 -4.0557 2.00000
261 -3.8738 2.00000
262 -3.8324 2.00000
263 -3.7008 2.00000
264 -3.6673 2.00000
265 -3.5371 2.00000
266 -3.4635 2.00000
267 -3.2550 2.00000
268 -3.1537 2.00000
269 -2.7533 2.00000
270 -2.7327 2.00000
271 -2.6519 2.00000
272 -2.6336 2.00000
273 -2.6179 2.00000
274 -2.5699 2.00000
275 -2.5660 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193422
Edisp (eV): -9.34737
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 109871.57209109570.82992************ -0.00000 -0.00000 307.15444
Hartree118938.57874118930.89682************ -0.00000 -0.00000 259.46952
E(xc) -2503.29674 -2505.17693 -2502.00381 -0.00000 0.00000 1.01749
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n-local -662.01218 -666.42617 -677.31508 0.00000 0.00000 -3.77054
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.04888 -10.49044 -8.02412 0.00000 0.00000 -0.03787
-------------------------------------------------------------------------------------
Total 11.33855 11.10707 8.09448 0.00000 0.00000 -0.86947
in kB 4.93049 4.82983 3.51983 0.00000 0.00000 -0.37808
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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.118E+02 -.237E-10 -.272E+03 0.284E-13 0.189E-13 0.774E-12 0.118E+02 0.000E+00 0.274E+03 -.694E-01 0.545E-11 -.222E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.19037 8.02780 2.47239 -0.169927 0.000000 0.016199
4.78470 8.02780 5.08332 0.114865 0.000000 0.008816
5.53530 12.93237 4.80596 -0.016328 0.002488 -0.055408
5.53530 3.12323 4.80596 -0.016328 -0.002488 -0.055408
0.13631 0.00000 5.05234 0.133878 0.000000 -0.110682
3.69683 0.00000 2.58492 -0.034145 0.000000 -0.033418
2.79438 5.08649 2.63721 -0.018650 0.015429 0.003252
2.79438 10.96911 2.63721 -0.018650 -0.015429 0.003252
9.01692 11.94232 3.83157 -0.072693 0.052197 -0.122403
9.01692 4.11328 3.83157 -0.072693 -0.052197 -0.122403
1.18856 11.83546 8.62476 0.086313 0.028373 0.212769
1.18856 4.22014 8.62476 0.086313 -0.028373 0.212769
8.31266 0.00000 8.90153 0.018795 0.000000 0.218587
3.53387 8.02780 8.87359 -0.235967 0.000000 0.198571
6.00761 12.28707 8.66928 0.053224 -0.169038 0.133012
6.00761 3.76853 8.66928 0.053224 0.169038 0.133012
8.46595 13.39178 7.17301 -0.237544 -0.247950 0.761906
8.46595 2.66382 7.17301 -0.237544 0.247950 0.761906
3.74119 10.71069 7.19262 -0.200203 0.156378 -0.237262
3.74119 5.34491 7.19262 -0.200203 -0.156378 -0.237262
9.48553 5.36180 1.06213 0.067897 -0.179838 0.146630
9.48553 10.69380 1.06213 0.067897 0.179838 0.146630
4.68041 2.76277 1.19144 0.011791 0.106708 0.138767
4.68041 13.29283 1.19144 0.011791 -0.106708 0.138767
1.53473 8.02780 5.21617 -0.005887 0.000000 0.096875
7.63222 8.02780 6.95775 0.119697 0.000000 0.120445
2.80899 14.23975 5.89409 -0.067409 -0.037039 0.108933
2.80899 1.81585 5.89409 -0.067409 0.037039 0.108933
6.88385 0.00000 3.72415 -0.021409 0.000000 0.143154
0.70902 0.00000 2.15110 -0.108539 0.000000 0.152265
5.70121 6.09929 3.00097 0.022683 0.007327 0.110418
5.70121 9.95631 3.00097 0.022683 -0.007327 0.110418
4.32409 11.93014 7.84837 -0.049216 -0.174835 0.114860
4.32409 4.12546 7.84837 -0.049216 0.174835 0.114860
9.06076 12.15807 7.82116 -0.131823 0.295264 -0.150175
9.06076 3.89753 7.82116 -0.131823 -0.295264 -0.150175
7.01842 13.40928 7.53176 0.157952 -0.025566 -0.166548
7.01842 2.64632 7.53176 0.157952 0.025566 -0.166548
9.10321 14.58949 7.85326 0.023715 -0.126507 -0.078631
9.10321 1.46611 7.85326 0.023715 0.126507 -0.078631
4.37825 9.49605 7.83713 -0.088647 0.050705 0.086926
4.37825 6.55955 7.83713 -0.088647 -0.050705 0.086926
2.28422 10.69217 7.56455 0.276264 0.081022 -0.116385
2.28422 5.36343 7.56455 0.276264 -0.081022 -0.116385
8.64821 13.46027 5.76047 0.304331 0.017849 -0.686774
8.64821 2.59533 5.76047 0.304331 -0.017849 -0.686774
3.93992 10.69139 5.76754 0.003559 0.093484 0.049677
3.93992 5.36421 5.76754 0.003559 -0.093484 0.049677
1.67085 8.02780 8.12924 0.138665 0.000000 -0.085063
7.52997 10.87353 5.01378 0.094704 0.079555 0.037378
7.52997 5.18207 5.01378 0.094704 -0.079555 0.037378
1.94860 13.70748 8.59841 0.006996 -0.194995 0.036132
1.94860 2.34812 8.59841 0.006996 0.194995 0.036132
6.82425 10.42255 8.63017 0.009105 0.225429 0.052264
6.82425 5.63305 8.63017 0.009105 -0.225429 0.052264
0.75439 11.03147 5.16365 0.062064 0.015266 0.059756
0.75439 5.02413 5.16365 0.062064 -0.015266 0.059756
2.84159 8.02780 2.35630 0.147515 0.000000 -0.054217
3.99233 3.92734 0.60948 0.007443 0.091507 -0.210628
3.99233 12.12826 0.60948 0.007443 -0.091507 -0.210628
8.69430 4.15496 0.81222 0.018099 -0.241769 -0.247268
8.69430 11.90064 0.81222 0.018099 0.241769 -0.247268
1.27139 5.20912 0.59789 -0.100070 -0.007988 -0.097261
1.27139 10.84648 0.59789 -0.100070 0.007988 -0.097261
8.86543 6.55172 0.48293 -0.182599 0.218141 -0.231781
8.86543 9.50388 0.48293 -0.182599 -0.218141 -0.231781
4.26339 1.51631 0.52817 0.011131 -0.025274 -0.196049
4.26339 14.53929 0.52817 0.011131 0.025274 -0.196049
6.15615 2.93449 1.01486 -0.072838 0.005162 -0.121649
6.15615 13.12111 1.01486 -0.072838 -0.005162 -0.121649
9.51871 5.55697 2.61423 0.129493 0.180615 -0.029185
9.51871 10.49863 2.61423 0.129493 -0.180615 -0.029185
4.33935 2.67536 2.66783 0.022264 0.004283 -0.023249
4.33935 13.38024 2.66783 0.022264 -0.004283 -0.023249
5.27875 8.02780 10.08626 0.002294 0.000000 -0.003846
6.45083 0.00000 8.38614 -0.081856 0.000000 -0.114088
0.57402 0.00000 9.99003 0.032999 0.000000 0.104997
0.85242 2.69769 3.51737 -0.012716 0.088093 0.002154
0.85242 13.35791 3.51737 -0.012716 -0.088093 0.002154
5.63038 13.51576 10.23875 -0.113436 0.060568 0.035982
5.63038 2.53984 10.23875 -0.113436 -0.060568 0.035982
0.65201 10.53214 10.10251 -0.082248 -0.040042 -0.076363
0.65201 5.52346 10.10251 -0.082248 0.040042 -0.076363
7.57943 2.97682 3.06057 -0.042652 -0.088623 0.163813
7.57943 13.07878 3.06057 -0.042652 0.088623 0.163813
5.50540 0.00000 6.16112 0.092909 0.000000 0.075555
1.58143 8.02780 7.09638 -0.137595 0.000000 0.092797
0.77719 8.02780 8.51822 -0.019083 0.000000 -0.072803
6.84854 10.53519 4.31008 -0.016878 -0.071505 -0.080148
6.84854 5.52041 4.31008 -0.016878 0.071505 -0.080148
7.84475 10.05601 5.44588 0.066582 0.018284 0.041786
7.84475 5.99959 5.44588 0.066582 -0.018284 0.041786
2.44867 13.85512 7.69019 -0.015552 -0.048463 0.023751
2.44867 2.20048 7.69019 -0.015552 0.048463 0.023751
1.11719 14.21555 8.40429 -0.064191 0.041289 0.050379
1.11719 1.84005 8.40429 -0.064191 -0.041289 0.050379
7.58678 10.17151 8.05233 -0.086455 0.084819 0.073816
7.58678 5.88409 8.05233 -0.086455 -0.084819 0.073816
6.11393 9.81936 8.28432 -0.154839 0.011814 0.052740
6.11393 6.23624 8.28432 -0.154839 -0.011814 0.052740
0.90002 10.06234 5.04713 0.026465 -0.123052 -0.102858
0.90002 5.99326 5.04713 0.026465 0.123052 -0.102858
1.22044 11.24441 5.98931 0.051464 0.025664 -0.151769
1.22044 4.81119 5.98931 0.051464 -0.025664 -0.151769
2.59752 8.02780 3.30315 0.036482 0.000000 -0.032186
3.82068 8.02780 2.29455 -0.108624 0.000000 0.029889
5.42709 8.02780 11.04729 -0.139414 0.000000 0.084014
6.16329 8.02780 9.66058 0.042435 0.000000 -0.084291
5.99266 0.00000 7.24523 -0.055003 0.000000 0.001188
0.80568 0.00000 10.93599 -0.216424 0.000000 0.094903
5.66122 0.00000 8.94332 -0.171825 0.000000 0.303607
1.43521 0.00000 9.51777 -0.057242 0.000000 -0.015708
1.58230 2.48728 4.13852 0.006703 -0.008138 -0.099646
1.58230 13.56832 4.13852 0.006703 0.008138 -0.099646
0.75423 1.92121 2.88567 0.127270 -0.075449 -0.011849
0.75423 14.13439 2.88567 0.127270 0.075449 -0.011849
4.75280 13.69782 10.64352 0.067014 -0.204524 -0.061123
4.75280 2.35778 10.64352 0.067014 0.204524 -0.061123
6.07103 14.41268 10.20685 0.185984 -0.070265 0.015654
6.07103 1.64292 10.20685 0.185984 0.070265 0.015654
9.30294 10.34043 10.26238 0.046842 0.097563 0.029300
9.30294 5.71517 10.26238 0.046842 -0.097563 0.029300
1.10476 9.63619 10.16661 0.142049 0.130950 0.046283
1.10476 6.41941 10.16661 0.142049 -0.130950 0.046283
7.57316 1.99542 3.12315 0.099753 0.079884 0.012922
7.57316 14.06018 3.12315 0.099753 -0.079884 0.012922
7.09077 3.13909 2.15230 0.024921 -0.085974 0.159197
7.09077 12.91651 2.15230 0.024921 0.085974 0.159197
6.05864 0.00000 5.24784 -0.143109 0.000000 -0.010527
4.52780 0.00000 6.04019 0.051340 0.000000 0.062875
-----------------------------------------------------------------------------------
total drift: 0.004752 -0.000000 -0.014929
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.0723182208 eV
energy without entropy= -660.9824952919 energy(sigma->0) = -661.02740676
d Force = 0.1393504E-01[ 0.176E-02, 0.261E-01] d Energy = 0.1424148E-01-0.306E-03
d Force = 0.7481689E+02[ 0.748E+02, 0.748E+02] d Ewald = 0.7481692E+02-0.346E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3774601E-01 (-0.2094473E+01)
number of electron 559.9999852 magnetization
augmentation part 34.5189687 magnetization
free energy = -0.651762771768E+03 energy without entropy= -0.651672890838E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.7411645E-01 (-0.6768584E-01)
number of electron 559.9999847 magnetization
augmentation part 34.7004745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3757
0.3757
free energy = -0.651836888218E+03 energy without entropy= -0.651765444076E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1675769E+00 (-0.3350053E+00)
number of electron 559.9999863 magnetization
augmentation part 34.2153058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5062
0.9369 0.0754
free energy = -0.652004465100E+03 energy without entropy= -0.651964198817E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.8061446E-01 (-0.2394869E+00)
number of electron 559.9999846 magnetization
augmentation part 34.2662526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3750
0.9874 0.0844 0.0533
free energy = -0.651923850638E+03 energy without entropy= -0.651868181675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1229946E+00 (-0.8303538E-01)
number of electron 559.9999851 magnetization
augmentation part 34.5318217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
1.1036 0.8667 0.0805 0.0546
free energy = -0.651800856051E+03 energy without entropy= -0.651713857772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1113297E-01 (-0.1675799E-01)
number of electron 559.9999851 magnetization
augmentation part 34.5378157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
1.5309 0.9742 0.2564 0.0807 0.0545
free energy = -0.651811989019E+03 energy without entropy= -0.651725006696E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7358408E-02 (-0.1036315E-01)
number of electron 559.9999851 magnetization
augmentation part 34.5338095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
1.9938 1.0105 0.5315 0.0807 0.0545 0.2166
free energy = -0.651804630611E+03 energy without entropy= -0.651715660228E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1184392E-03 (-0.8155074E-03)
number of electron 559.9999852 magnetization
augmentation part 34.5444849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
2.1855 0.9880 0.7066 0.4432 0.0807 0.0545 0.2104
free energy = -0.651804512172E+03 energy without entropy= -0.651715740519E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2854915E-03 (-0.1715509E-03)
number of electron 559.9999852 magnetization
augmentation part 34.5363843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
2.3925 1.0053 1.0053 0.0545 0.0807 0.5232 0.4263 0.2105
free energy = -0.651804226680E+03 energy without entropy= -0.651714830010E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.6253074E-04 (-0.4482199E-04)
number of electron 559.9999852 magnetization
augmentation part 34.5363843 magnetization
free energy = -0.651804164150E+03 energy without entropy= -0.651714714896E+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 -37.3647 2 -39.1633 3 -38.6718 4 -38.6718 5 -39.2168
6 -37.3105 7 -37.4090 8 -37.4090 9 -42.2478 10 -42.2478
11 -45.3957 12 -45.3957 13 -45.1521 14 -45.2458 15 -45.4523
16 -45.4523 17-100.6382 18-100.6382 19-100.5392 20-100.5392
21 -96.4188 22 -96.4188 23 -96.3498 24 -96.3498 25 -97.8139
26 -97.8633 27 -97.5428 28 -97.5428 29 -97.0807 30 -95.5365
31 -96.0160 32 -96.0160 33 -80.3071 34 -80.3071 35 -80.4049
36 -80.4049 37 -80.3714 38 -80.3714 39 -80.4699 40 -80.4699
41 -80.3765 42 -80.3765 43 -80.3574 44 -80.3574 45 -79.7708
46 -79.7708 47 -79.6101 48 -79.6101 49 -80.3454 50 -78.6912
51 -78.6912 52 -80.4938 53 -80.4938 54 -81.2250 55 -81.2250
56 -79.2268 57 -79.2268 58 -77.4738 59 -76.2444 60 -76.2444
61 -76.2860 62 -76.2860 63 -76.3239 64 -76.3239 65 -76.3317
66 -76.3317 67 -76.2056 68 -76.2056 69 -76.4971 70 -76.4971
71 -76.4655 72 -76.4655 73 -76.1245 74 -76.1245 75 -81.7342
76 -79.5619 77 -81.8255 78 -78.3755 79 -78.3755 80 -81.9250
81 -81.9250 82 -81.7659 83 -81.7659 84 -77.5778 85 -77.5778
86 -79.8022 87 -42.6624 88 -44.3297 89 -41.2367 90 -41.2367
91 -42.7342 92 -42.7342 93 -42.7464 94 -42.7464 95 -44.1249
96 -44.1249 97 -44.5017 98 -44.5017 99 -44.4537 100 -44.4537
101 -42.6096 102 -42.6096 103 -43.3188 104 -43.3188 105 -41.6136
106 -41.3302 107 -45.4723 108 -45.2627 109 -41.5658 110 -45.5259
111 -44.1321 112 -45.4060 113 -42.1941 114 -42.1941 115 -41.2678
116 -41.2678 117 -45.5027 118 -45.5027 119 -44.8881 120 -44.8881
121 -45.3737 122 -45.3737 123 -44.6462 124 -44.6462 125 -41.4430
126 -41.4430 127 -39.8113 128 -39.8113 129 -41.7194 130 -43.2272
E-fermi : -2.3313 XC(G=0): -4.1597 alpha+bet : -3.1975
Fermi energy: -2.3313444247
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.9469 2.00000
2 -31.9013 2.00000
3 -31.4176 2.00000
4 -31.4175 2.00000
5 -30.1573 2.00000
6 -30.1569 2.00000
7 -30.1139 2.00000
8 -30.0636 2.00000
9 -29.0832 2.00000
10 -29.0766 2.00000
11 -28.9380 2.00000
12 -28.9315 2.00000
13 -26.4397 2.00000
14 -26.4198 2.00000
15 -26.4157 2.00000
16 -26.3379 2.00000
17 -26.2516 2.00000
18 -26.2479 2.00000
19 -25.8623 2.00000
20 -25.8562 2.00000
21 -25.1858 2.00000
22 -25.1797 2.00000
23 -25.0026 2.00000
24 -25.0021 2.00000
25 -24.9412 2.00000
26 -24.9364 2.00000
27 -24.9159 2.00000
28 -24.9143 2.00000
29 -24.9066 2.00000
30 -24.8732 2.00000
31 -24.8615 2.00000
32 -24.8373 2.00000
33 -24.8352 2.00000
34 -24.7729 2.00000
35 -24.7670 2.00000
36 -24.7395 2.00000
37 -24.7232 2.00000
38 -24.6833 2.00000
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40 -24.5342 2.00000
41 -23.9578 2.00000
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43 -23.5875 2.00000
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99 -13.6558 2.00000
100 -13.6167 2.00000
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102 -13.6000 2.00000
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105 -13.4369 2.00000
106 -13.3890 2.00000
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132 -11.0634 2.00000
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148 -9.6200 2.00000
149 -9.6142 2.00000
150 -9.5845 2.00000
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154 -9.2456 2.00000
155 -9.2366 2.00000
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157 -9.1024 2.00000
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160 -8.9409 2.00000
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200 -7.1997 2.00000
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236 -5.0064 2.00000
237 -4.9375 2.00000
238 -4.8658 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193439
Edisp (eV): -9.34577
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 468.64792 468.64792 468.64792
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E(xc) -2503.15167 -2505.08413 -2501.90885 -0.00000 -0.00000 1.02538
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.04400 -10.46998 -7.98364 -0.00000 0.00000 -0.04524
-------------------------------------------------------------------------------------
Total 12.77412 12.35369 5.06695 0.00000 0.00000 -0.69286
in kB 5.55473 5.37191 2.20333 0.00000 0.00000 -0.30128
external pressure = 4.38 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
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.17658 8.02780 2.46592 -0.148545 0.000000 0.001479
4.79071 8.02780 5.08674 0.111335 0.000000 0.006172
5.53397 12.93048 4.80394 -0.014777 0.010726 -0.064477
5.53397 3.12512 4.80394 -0.014777 -0.010726 -0.064477
0.14394 0.00000 5.05371 0.118850 0.000000 -0.105429
3.69507 0.00000 2.58131 -0.026975 0.000000 -0.060695
2.79344 5.09123 2.63416 -0.017000 0.006373 -0.015874
2.79344 10.96437 2.63416 -0.017000 -0.006373 -0.015874
9.01761 11.93990 3.81960 -0.056148 0.087135 -0.043033
9.01761 4.11570 3.81960 -0.056148 -0.087135 -0.043033
1.18801 11.83037 8.62769 0.053360 0.050705 0.157424
1.18801 4.22523 8.62769 0.053360 -0.050705 0.157424
8.31450 0.00000 8.90187 -0.010586 0.000000 0.185080
3.52965 8.02780 8.87632 -0.205043 0.000000 0.176105
6.00866 12.29200 8.67035 0.034945 -0.169125 0.095193
6.00866 3.76360 8.67035 0.034945 0.169125 0.095193
8.46287 13.39272 7.17441 0.074810 -0.188547 -0.038482
8.46287 2.66288 7.17441 0.074810 0.188547 -0.038482
3.73938 10.71101 7.18934 -0.119402 0.158753 -0.094600
3.73938 5.34459 7.18934 -0.119402 -0.158753 -0.094600
9.48331 5.36117 1.05652 0.056720 -0.099540 0.222518
9.48331 10.69443 1.05652 0.056720 0.099540 0.222518
4.67923 2.76449 1.18786 0.016623 0.153536 0.138569
4.67923 13.29111 1.18786 0.016623 -0.153536 0.138569
1.53526 8.02780 5.21117 -0.002395 0.000000 0.136362
7.63683 8.02780 6.97237 0.120504 0.000000 0.129776
2.80769 14.23911 5.89672 -0.059900 -0.041180 0.135331
2.80769 1.81649 5.89672 -0.059900 0.041180 0.135331
6.88281 0.00000 3.73129 -0.021848 0.000000 0.124082
0.70523 0.00000 2.14951 -0.105607 0.000000 0.152731
5.70341 6.09570 3.00446 -0.005133 0.020485 0.087784
5.70341 9.95990 3.00446 -0.005133 -0.020485 0.087784
4.32213 11.92909 7.85573 -0.109331 -0.243394 0.018338
4.32213 4.12651 7.85573 -0.109331 0.243394 0.018338
9.05738 12.16237 7.82285 -0.113283 0.174364 -0.079888
9.05738 3.89323 7.82285 -0.113283 -0.174364 -0.079888
7.01632 13.41118 7.52198 0.027674 -0.027773 -0.119983
7.01632 2.64442 7.52198 0.027674 0.027773 -0.119983
9.10366 14.58734 7.85442 -0.022685 -0.049534 -0.036072
9.10366 1.46826 7.85442 -0.022685 0.049534 -0.036072
4.37641 9.49586 7.83812 -0.133560 0.093655 0.024271
4.37641 6.55974 7.83812 -0.133560 -0.093655 0.024271
2.28058 10.69113 7.55962 0.336010 0.087052 -0.162773
2.28058 5.36447 7.55962 0.336010 -0.087052 -0.162773
8.65962 13.46189 5.75174 0.160956 -0.007002 0.007575
8.65962 2.59371 5.75174 0.160956 0.007002 0.007575
3.94461 10.69282 5.76386 -0.025952 0.108917 0.144855
3.94461 5.36278 5.76386 -0.025952 -0.108917 0.144855
1.66998 8.02780 8.13157 0.112688 0.000000 -0.228396
7.52937 10.87432 5.01367 0.203041 0.152460 0.133960
7.52937 5.18128 5.01367 0.203041 -0.152460 0.133960
1.94405 13.69810 8.60376 0.102437 -0.150787 -0.013825
1.94405 2.35750 8.60376 0.102437 0.150787 -0.013825
6.82041 10.43057 8.63121 0.088233 0.303154 0.139767
6.82041 5.62503 8.63121 0.088233 -0.303154 0.139767
0.75417 11.03024 5.15946 0.055940 -0.016136 0.036774
0.75417 5.02536 5.15946 0.055940 0.016136 0.036774
2.84304 8.02780 2.35705 0.071395 0.000000 -0.019654
3.99656 3.93065 0.60263 0.000870 0.079414 -0.164834
3.99656 12.12495 0.60263 0.000870 -0.079414 -0.164834
8.69665 4.15121 0.80832 -0.006937 -0.254802 -0.193599
8.69665 11.90439 0.80832 -0.006937 0.254802 -0.193599
1.26764 5.20934 0.58956 -0.063207 0.008982 -0.082143
1.26764 10.84626 0.58956 -0.063207 -0.008982 -0.082143
8.85678 6.54838 0.47579 -0.155011 0.178309 -0.184592
8.85678 9.50722 0.47579 -0.155011 -0.178309 -0.184592
4.26709 1.52072 0.51926 -0.016959 -0.065930 -0.168877
4.26709 14.53488 0.51926 -0.016959 0.065930 -0.168877
6.15563 2.93527 1.01508 -0.060876 0.006590 -0.081683
6.15563 13.12033 1.01508 -0.060876 -0.006590 -0.081683
9.52104 5.56173 2.61459 0.111263 0.170253 -0.240522
9.52104 10.49387 2.61459 0.111263 -0.170253 -0.240522
4.33251 2.67574 2.66430 0.036256 0.008773 -0.086685
4.33251 13.37986 2.66430 0.036256 -0.008773 -0.086685
5.27417 8.02780 10.08583 -0.010678 0.000000 0.047275
6.44719 0.00000 8.39307 -0.042323 0.000000 -0.120950
0.56779 0.00000 9.99368 0.035898 0.000000 0.184303
0.85585 2.69680 3.51434 -0.054713 0.223568 0.038497
0.85585 13.35880 3.51434 -0.054713 -0.223568 0.038497
5.63778 13.50854 10.24653 0.025676 0.087185 -0.028376
5.63778 2.54706 10.24653 0.025676 -0.087185 -0.028376
0.65657 10.53615 10.10848 -0.026495 0.092005 -0.105880
0.65657 5.51945 10.10848 -0.026495 -0.092005 -0.105880
7.57805 2.97572 3.06405 -0.044034 -0.084399 0.135909
7.57805 13.07988 3.06405 -0.044034 0.084399 0.135909
5.50474 0.00000 6.16415 0.097216 0.000000 0.100567
1.57808 8.02780 7.09493 -0.102848 0.000000 0.181648
0.77533 8.02780 8.51661 -0.050204 0.000000 -0.048698
6.85345 10.53380 4.31497 -0.115575 -0.109816 -0.172695
6.85345 5.52180 4.31497 -0.115575 0.109816 -0.172695
7.84956 10.06071 5.44709 0.081320 -0.009423 0.057790
7.84956 5.99489 5.44709 0.081320 0.009423 0.057790
2.44854 13.85162 7.69577 -0.064884 -0.064945 0.068045
2.44854 2.20398 7.69577 -0.064884 0.064945 0.068045
1.11680 14.21280 8.41453 -0.090289 0.038178 0.030577
1.11680 1.84280 8.41453 -0.090289 -0.038178 0.030577
7.58193 10.17374 8.05717 -0.030846 0.071551 0.034430
7.58193 5.88186 8.05717 -0.030846 -0.071551 0.034430
6.11252 9.82704 8.29259 -0.277679 -0.084089 -0.001468
6.11252 6.22856 8.29259 -0.277679 0.084089 -0.001468
0.90179 10.06082 5.04351 0.018282 -0.098664 -0.105966
0.90179 5.99478 5.04351 0.018282 0.098664 -0.105966
1.22456 11.24448 5.98179 0.054378 0.041842 -0.128573
1.22456 4.81112 5.98179 0.054378 -0.041842 -0.128573
2.59781 8.02780 3.30503 0.074193 0.000000 -0.093096
3.82075 8.02780 2.29074 -0.063940 0.000000 0.052639
5.42059 8.02780 11.04791 -0.138841 0.000000 0.046490
6.15853 8.02780 9.66087 0.064153 0.000000 -0.093649
5.98806 0.00000 7.24643 -0.053448 0.000000 -0.004929
0.79630 0.00000 10.94184 -0.231950 0.000000 0.033600
5.65837 0.00000 8.95132 -0.177053 0.000000 0.303370
1.43036 0.00000 9.52527 -0.028663 0.000000 -0.032956
1.58344 2.48997 4.13701 0.048142 -0.022678 -0.060475
1.58344 13.56563 4.13701 0.048142 0.022678 -0.060475
0.75775 1.92116 2.88789 0.117383 -0.175832 -0.101079
0.75775 14.13444 2.88789 0.117383 0.175832 -0.101079
4.75778 13.68855 10.63935 -0.056345 -0.174067 0.002601
4.75778 2.36705 10.63935 -0.056345 0.174067 0.002601
6.07487 14.40837 10.21110 0.162954 -0.107813 0.022029
6.07487 1.64723 10.21110 0.162954 0.107813 0.022029
9.30900 10.34615 10.26196 -0.073736 0.060817 0.059238
9.30900 5.70945 10.26196 -0.073736 -0.060817 0.059238
1.10868 9.64382 10.16822 0.191950 0.009198 0.062429
1.10868 6.41178 10.16822 0.191950 -0.009198 0.062429
7.58081 1.99464 3.12400 0.095384 0.059737 0.023470
7.58081 14.06096 3.12400 0.095384 -0.059737 0.023470
7.08888 3.13512 2.15637 0.013556 -0.074616 0.137109
7.08888 12.92048 2.15637 0.013556 0.074616 0.137109
6.05261 0.00000 5.24767 -0.083011 0.000000 -0.009876
4.52845 0.00000 6.04255 -0.009084 0.000000 0.080586
-----------------------------------------------------------------------------------
total drift: 0.000666 0.000000 0.001999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.1499366484 eV
energy without entropy= -661.0604873951 energy(sigma->0) = -661.10521202
d Force = 0.7750777E-01[ 0.548E-01, 0.100E+00] d Energy = 0.7761843E-01-0.111E-03
d Force = 0.1513141E+03[ 0.151E+03, 0.151E+03] d Ewald = 0.1513144E+03-0.276E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.077618 1 .order -0.077508 -0.100238 -0.054777
(g-gl).g = 0.354E+00 g.g = 0.323E+00 gl.gl = 0.374E+00
g(Force) = 0.323E+00 g(Stress)= 0.000E+00 ortho = 0.102E-01
gamma = 0.94537
trial = 0.30156
opt step = 0.66492 (harmonic = 0.66492) maximal distance =0.03222765
next E = -661.182827 (d E = -0.11051)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2412868E-01 (-0.3039294E+01)
number of electron 559.9999878 magnetization
augmentation part 34.5085736 magnetization
free energy = -0.651780098002E+03 energy without entropy= -0.651690041904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1211313E+00 (-0.1050119E+00)
number of electron 559.9999873 magnetization
augmentation part 34.7735900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
0.3545
free energy = -0.651901229319E+03 energy without entropy= -0.651844754928E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1577340E+00 (-0.4500387E+00)
number of electron 559.9999884 magnetization
augmentation part 34.2072316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5291
0.9635 0.0947
free energy = -0.652058963349E+03 energy without entropy= -0.652013027703E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1176924E+00 (-0.1704287E+00)
number of electron 559.9999871 magnetization
augmentation part 34.3158675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3794
0.9891 0.0950 0.0540
free energy = -0.651941270969E+03 energy without entropy= -0.651880404688E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1011552E+00 (-0.6074835E-01)
number of electron 559.9999877 magnetization
augmentation part 34.4840340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5207
1.0892 0.8411 0.0962 0.0565
free energy = -0.651840115768E+03 energy without entropy= -0.651754414200E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1070274E-01 (-0.2491632E-01)
number of electron 559.9999877 magnetization
augmentation part 34.5275132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
1.6232 0.9763 0.2339 0.0970 0.0565
free energy = -0.651850818505E+03 energy without entropy= -0.651765234659E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.8695954E-02 (-0.1087514E-01)
number of electron 559.9999877 magnetization
augmentation part 34.5736887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
2.0441 1.0217 0.5635 0.2222 0.0968 0.0565
free energy = -0.651842122551E+03 energy without entropy= -0.651755506880E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1371668E-02 (-0.7984141E-03)
number of electron 559.9999877 magnetization
augmentation part 34.5433946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.2691 0.9187 0.8864 0.5146 0.2183 0.0968 0.0565
free energy = -0.651840750883E+03 energy without entropy= -0.651752216453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4970710E-03 (-0.2914464E-03)
number of electron 559.9999877 magnetization
augmentation part 34.5279815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
2.3429 0.8935 0.8935 0.6823 0.4774 0.2183 0.0565 0.0968
free energy = -0.651840253812E+03 energy without entropy= -0.651750859313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2213101E-04 (-0.2959622E-04)
number of electron 559.9999877 magnetization
augmentation part 34.5279815 magnetization
free energy = -0.651840275943E+03 energy without entropy= -0.651750963397E+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 -37.3581 2 -39.1694 3 -38.6635 4 -38.6635 5 -39.1810
6 -37.3225 7 -37.4122 8 -37.4122 9 -42.2272 10 -42.2272
11 -45.3921 12 -45.3921 13 -45.1545 14 -45.2291 15 -45.4571
16 -45.4571 17-100.6175 18-100.6175 19-100.5415 20-100.5415
21 -96.4221 22 -96.4221 23 -96.3507 24 -96.3507 25 -97.8173
26 -97.8674 27 -97.5363 28 -97.5363 29 -97.0690 30 -95.5194
31 -96.0084 32 -96.0084 33 -80.2842 34 -80.2842 35 -80.4006
36 -80.4006 37 -80.4160 38 -80.4160 39 -80.4592 40 -80.4592
41 -80.3466 42 -80.3466 43 -80.3608 44 -80.3608 45 -79.6433
46 -79.6433 47 -79.6384 48 -79.6384 49 -80.3521 50 -78.6962
51 -78.6962 52 -80.4949 53 -80.4949 54 -81.2426 55 -81.2426
56 -79.1994 57 -79.1994 58 -77.4707 59 -76.2454 60 -76.2454
61 -76.2998 62 -76.2998 63 -76.3278 64 -76.3278 65 -76.3303
66 -76.3303 67 -76.2136 68 -76.2136 69 -76.5008 70 -76.5008
71 -76.4507 72 -76.4507 73 -76.1237 74 -76.1237 75 -81.7328
76 -79.5525 77 -81.8502 78 -78.3692 79 -78.3692 80 -81.9447
81 -81.9447 82 -81.8089 83 -81.8089 84 -77.5902 85 -77.5902
86 -79.8167 87 -42.6260 88 -44.3439 89 -41.3151 90 -41.3151
91 -42.7523 92 -42.7523 93 -42.7198 94 -42.7198 95 -44.1382
96 -44.1382 97 -44.5332 98 -44.5332 99 -44.5187 100 -44.5187
101 -42.5807 102 -42.5807 103 -43.2977 104 -43.2977 105 -41.5914
106 -41.3462 107 -45.4589 108 -45.2681 109 -41.5692 110 -45.5235
111 -44.1241 112 -45.4392 113 -42.2086 114 -42.2086 115 -41.3121
116 -41.3121 117 -45.5620 118 -45.5620 119 -44.8880 120 -44.8880
121 -45.4518 122 -45.4518 123 -44.7333 124 -44.7333 125 -41.4558
126 -41.4558 127 -39.8290 128 -39.8290 129 -41.7149 130 -43.2489
E-fermi : -2.3312 XC(G=0): -4.1494 alpha+bet : -3.1975
Fermi energy: -2.3311717362
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.9115 2.00000
2 -31.9070 2.00000
3 -31.4092 2.00000
4 -31.4091 2.00000
5 -30.1596 2.00000
6 -30.1593 2.00000
7 -30.1069 2.00000
8 -30.0742 2.00000
9 -29.0404 2.00000
10 -29.0336 2.00000
11 -28.8952 2.00000
12 -28.8887 2.00000
13 -26.4596 2.00000
14 -26.4528 2.00000
15 -26.4489 2.00000
16 -26.3356 2.00000
17 -26.3287 2.00000
18 -26.3257 2.00000
19 -25.9068 2.00000
20 -25.8996 2.00000
21 -25.1927 2.00000
22 -25.1857 2.00000
23 -24.9795 2.00000
24 -24.9789 2.00000
25 -24.9252 2.00000
26 -24.9196 2.00000
27 -24.9167 2.00000
28 -24.9152 2.00000
29 -24.8953 2.00000
30 -24.8500 2.00000
31 -24.8456 2.00000
32 -24.7990 2.00000
33 -24.7834 2.00000
34 -24.7330 2.00000
35 -24.7224 2.00000
36 -24.6731 2.00000
37 -24.6660 2.00000
38 -24.6549 2.00000
39 -24.6427 2.00000
40 -24.5426 2.00000
41 -23.9322 2.00000
42 -23.9291 2.00000
43 -23.5805 2.00000
44 -23.3263 2.00000
45 -23.3253 2.00000
46 -22.9913 2.00000
47 -22.9888 2.00000
48 -22.2233 2.00000
49 -22.2198 2.00000
50 -22.1865 2.00000
51 -20.9369 2.00000
52 -20.9076 2.00000
53 -20.8720 2.00000
54 -20.8718 2.00000
55 -20.7721 2.00000
56 -20.7552 2.00000
57 -20.7336 2.00000
58 -20.7329 2.00000
59 -20.5498 2.00000
60 -20.5484 2.00000
61 -20.5330 2.00000
62 -20.5328 2.00000
63 -17.4841 2.00000
64 -17.3173 2.00000
65 -17.2133 2.00000
66 -17.1050 2.00000
67 -16.8406 2.00000
68 -15.9186 2.00000
69 -15.8501 2.00000
70 -15.6415 2.00000
71 -15.4691 2.00000
72 -15.4653 2.00000
73 -15.3843 2.00000
74 -15.2862 2.00000
75 -15.2706 2.00000
76 -15.1557 2.00000
77 -15.0458 2.00000
78 -15.0346 2.00000
79 -14.9984 2.00000
80 -14.9402 2.00000
81 -14.9347 2.00000
82 -14.9253 2.00000
83 -14.8903 2.00000
84 -14.8715 2.00000
85 -14.8485 2.00000
86 -14.7546 2.00000
87 -14.2422 2.00000
88 -14.2095 2.00000
89 -14.1282 2.00000
90 -14.1112 2.00000
91 -14.0581 2.00000
92 -14.0291 2.00000
93 -13.7151 2.00000
94 -13.7151 2.00000
95 -13.7110 2.00000
96 -13.7011 2.00000
97 -13.6770 2.00000
98 -13.6628 2.00000
99 -13.6553 2.00000
100 -13.6254 2.00000
101 -13.6036 2.00000
102 -13.5927 2.00000
103 -13.5752 2.00000
104 -13.5738 2.00000
105 -13.4697 2.00000
106 -13.4219 2.00000
107 -12.9451 2.00000
108 -12.9054 2.00000
109 -12.8557 2.00000
110 -12.7858 2.00000
111 -12.7133 2.00000
112 -12.7019 2.00000
113 -12.6313 2.00000
114 -12.5171 2.00000
115 -12.4750 2.00000
116 -12.3493 2.00000
117 -12.2577 2.00000
118 -12.2156 2.00000
119 -12.0262 2.00000
120 -11.8684 2.00000
121 -11.8135 2.00000
122 -11.6720 2.00000
123 -11.6423 2.00000
124 -11.6080 2.00000
125 -11.5666 2.00000
126 -11.4224 2.00000
127 -11.4015 2.00000
128 -11.3489 2.00000
129 -11.3090 2.00000
130 -11.2854 2.00000
131 -11.2059 2.00000
132 -11.0914 2.00000
133 -11.0383 2.00000
134 -10.9887 2.00000
135 -10.9780 2.00000
136 -10.9703 2.00000
137 -10.8675 2.00000
138 -10.8450 2.00000
139 -10.6113 2.00000
140 -10.6018 2.00000
141 -10.4079 2.00000
142 -10.3598 2.00000
143 -10.3446 2.00000
144 -10.3424 2.00000
145 -10.3056 2.00000
146 -10.1916 2.00000
147 -9.6395 2.00000
148 -9.6165 2.00000
149 -9.6072 2.00000
150 -9.5902 2.00000
151 -9.4313 2.00000
152 -9.3496 2.00000
153 -9.3414 2.00000
154 -9.2444 2.00000
155 -9.2369 2.00000
156 -9.0991 2.00000
157 -9.0900 2.00000
158 -9.0730 2.00000
159 -8.9465 2.00000
160 -8.9185 2.00000
161 -8.7982 2.00000
162 -8.7536 2.00000
163 -8.7340 2.00000
164 -8.7135 2.00000
165 -8.6972 2.00000
166 -8.6863 2.00000
167 -8.5776 2.00000
168 -8.5411 2.00000
169 -8.5281 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193462
Edisp (eV): -9.34372
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 109558.81424109222.92717************ -0.00000 0.00000 303.80518
Hartree118616.68406118589.54423************ 0.00000 -0.00000 256.54061
E(xc) -2502.97629 -2504.97149 -2501.79703 0.00000 -0.00000 1.03503
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n-local -662.18917 -666.60276 -678.68526 -0.00000 -0.00000 -4.12133
augment 148.90582 159.25616 159.79069 -0.00000 -0.00000 -0.61196
Kinetic 10147.99001 10292.49918 10259.23601 -0.00000 0.00000 -7.66636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.03757 -10.44396 -7.93343 -0.00000 0.00000 -0.05423
-------------------------------------------------------------------------------------
Total 14.17948 13.59027 1.37807 0.00000 0.00000 -0.38931
in kB 6.16584 5.90963 0.59924 0.00000 0.00000 -0.16929
external pressure = 4.22 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
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.116E+02 -.877E+02 0.751E+02 0.118E+02 0.957E+02 -.747E+02 -.114E+00 -.799E+01 -.427E+00 0.482E-02 -.193E-02 0.105E-01
0.568E+01 -.505E+01 0.140E+03 -.826E+01 0.602E+01 -.145E+03 0.256E+01 -.106E+01 0.508E+01 0.135E-01 0.657E-02 0.127E-01
0.568E+01 0.505E+01 0.140E+03 -.826E+01 -.602E+01 -.145E+03 0.256E+01 0.106E+01 0.508E+01 0.135E-01 -.657E-02 0.127E-01
-.166E+02 0.395E-12 0.367E+02 0.190E+02 0.639E-13 -.406E+02 -.239E+01 0.000E+00 0.391E+01 0.165E-03 0.568E-13 0.135E-01
0.829E+02 -.637E-13 -.278E+02 -.911E+02 0.142E-12 0.270E+02 0.806E+01 0.000E+00 0.996E+00 0.274E-02 0.485E-13 0.135E-01
-----------------------------------------------------------------------------------------------
-.735E+01 0.380E-10 -.272E+03 -.165E-11 -.169E-12 -.265E-11 0.741E+01 0.000E+00 0.267E+03 -.575E-01 -.510E-12 0.427E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.15997 8.02780 2.45812 -0.122047 0.000000 -0.019620
4.79795 8.02780 5.09085 0.107442 0.000000 0.002860
5.53238 12.92820 4.80151 -0.013354 0.020798 -0.074782
5.53238 3.12740 4.80151 -0.013354 -0.020798 -0.074782
0.15313 0.00000 5.05537 0.101851 0.000000 -0.100393
3.69295 0.00000 2.57696 -0.021137 0.000000 -0.086838
2.79231 5.09695 2.63049 -0.018331 -0.002109 -0.036339
2.79231 10.95865 2.63049 -0.018331 0.002109 -0.036339
9.01845 11.93698 3.80517 -0.037467 0.132182 0.052257
9.01845 4.11862 3.80517 -0.037467 -0.132182 0.052257
1.18736 11.82424 8.63122 0.014966 0.078221 0.089765
1.18736 4.23136 8.63122 0.014966 -0.078221 0.089765
8.31672 0.00000 8.90228 -0.054713 0.000000 0.156862
3.52458 8.02780 8.87961 -0.164481 0.000000 0.145439
6.00991 12.29795 8.67163 0.013518 -0.167409 0.050322
6.00991 3.75765 8.67163 0.013518 0.167409 0.050322
8.45916 13.39385 7.17609 0.454789 -0.116016 -0.940251
8.45916 2.66175 7.17609 0.454789 0.116016 -0.940251
3.73720 10.71140 7.18538 -0.023197 0.160613 0.075928
3.73720 5.34420 7.18538 -0.023197 -0.160613 0.075928
9.48064 5.36041 1.04975 0.033703 -0.002571 0.293856
9.48064 10.69519 1.04975 0.033703 0.002571 0.293856
4.67781 2.76655 1.18355 0.028637 0.203950 0.159396
4.67781 13.28905 1.18355 0.028637 -0.203950 0.159396
1.53590 8.02780 5.20514 0.001751 0.000000 0.183211
7.64238 8.02780 6.98998 0.122053 0.000000 0.142451
2.80612 14.23834 5.89989 -0.049858 -0.047110 0.167093
2.80612 1.81726 5.89989 -0.049858 0.047110 0.167093
6.88155 0.00000 3.73990 -0.023825 0.000000 0.098171
0.70066 0.00000 2.14760 -0.101352 0.000000 0.152926
5.70606 6.09138 3.00867 -0.038910 0.035797 0.060635
5.70606 9.96422 3.00867 -0.038910 -0.035797 0.060635
4.31978 11.92783 7.86461 -0.181327 -0.324281 -0.097888
4.31978 4.12777 7.86461 -0.181327 0.324281 -0.097888
9.05330 12.16755 7.82489 -0.092035 0.026492 0.006066
9.05330 3.88805 7.82489 -0.092035 -0.026492 0.006066
7.01379 13.41347 7.51020 -0.130501 -0.030651 -0.062509
7.01379 2.64213 7.51020 -0.130501 0.030651 -0.062509
9.10420 14.58475 7.85581 -0.077127 0.043015 0.015858
9.10420 1.47085 7.85581 -0.077127 -0.043015 0.015858
4.37419 9.49564 7.83930 -0.187133 0.145139 -0.051687
4.37419 6.55996 7.83930 -0.187133 -0.145139 -0.051687
2.27618 10.68988 7.55368 0.409468 0.095060 -0.219130
2.27618 5.36572 7.55368 0.409468 -0.095060 -0.219130
8.67336 13.46385 5.74121 -0.013956 -0.035045 0.775204
8.67336 2.59175 5.74121 -0.013956 0.035045 0.775204
3.95027 10.69453 5.75942 -0.062991 0.126724 0.260844
3.95027 5.36107 5.75942 -0.062991 -0.126724 0.260844
1.66893 8.02780 8.13438 0.080861 0.000000 -0.395100
7.52865 10.87527 5.01353 0.339433 0.242799 0.258477
7.52865 5.18033 5.01353 0.339433 -0.242799 0.258477
1.93857 13.68680 8.61021 0.214592 -0.096593 -0.073039
1.93857 2.36880 8.61021 0.214592 0.096593 -0.073039
6.81579 10.44024 8.63246 0.188817 0.399406 0.242335
6.81579 5.61536 8.63246 0.188817 -0.399406 0.242335
0.75390 11.02875 5.15441 0.049808 -0.053933 0.011076
0.75390 5.02685 5.15441 0.049808 0.053933 0.011076
2.84478 8.02780 2.35795 -0.018530 0.000000 0.021826
4.00165 3.93464 0.59438 -0.015794 0.082069 -0.125174
4.00165 12.12096 0.59438 -0.015794 -0.082069 -0.125174
8.69947 4.14668 0.80361 -0.030703 -0.260687 -0.124777
8.69947 11.90892 0.80361 -0.030703 0.260687 -0.124777
1.26312 5.20961 0.57951 -0.023596 0.030302 -0.059828
1.26312 10.84599 0.57951 -0.023596 -0.030302 -0.059828
8.84636 6.54434 0.46717 -0.114624 0.120425 -0.120055
8.84636 9.51126 0.46717 -0.114624 -0.120425 -0.120055
4.27155 1.52604 0.50852 -0.056583 -0.130900 -0.150629
4.27155 14.52956 0.50852 -0.056583 0.130900 -0.150629
6.15500 2.93621 1.01535 -0.033267 0.010345 -0.042222
6.15500 13.11939 1.01535 -0.033267 -0.010345 -0.042222
9.52384 5.56747 2.61503 0.089040 0.160162 -0.487256
9.52384 10.48813 2.61503 0.089040 -0.160162 -0.487256
4.32426 2.67619 2.66005 0.054228 0.013097 -0.162688
4.32426 13.37941 2.66005 0.054228 -0.013097 -0.162688
5.26865 8.02780 10.08532 -0.027241 0.000000 0.109250
6.44280 0.00000 8.40143 -0.000455 0.000000 -0.134978
0.56029 0.00000 9.99808 0.040429 0.000000 0.279806
0.85999 2.69572 3.51069 -0.104079 0.391949 0.083971
0.85999 13.35988 3.51069 -0.104079 -0.391949 0.083971
5.64669 13.49985 10.25589 0.187361 0.113061 -0.100723
5.64669 2.55575 10.25589 0.187361 -0.113061 -0.100723
0.66206 10.54098 10.11566 0.040254 0.253088 -0.138190
0.66206 5.51462 10.11566 0.040254 -0.253088 -0.138190
7.57639 2.97439 3.06826 -0.046315 -0.084166 0.102211
7.57639 13.08121 3.06826 -0.046315 0.084166 0.102211
5.50394 0.00000 6.16780 0.101851 0.000000 0.129945
1.57405 8.02780 7.09317 -0.060771 0.000000 0.285103
0.77309 8.02780 8.51466 -0.087659 0.000000 -0.021763
6.85937 10.53213 4.32087 -0.241058 -0.161438 -0.291151
6.85937 5.52347 4.32087 -0.241058 0.161438 -0.291151
7.85535 10.06637 5.44855 0.099096 -0.040505 0.076600
7.85535 5.98923 5.44855 0.099096 0.040505 0.076600
2.44839 13.84741 7.70249 -0.123720 -0.085579 0.119949
2.44839 2.20819 7.70249 -0.123720 0.085579 0.119949
1.11633 14.20948 8.42686 -0.119079 0.033417 0.008280
1.11633 1.84612 8.42686 -0.119079 -0.033417 0.008280
7.57607 10.17643 8.06301 0.035140 0.055271 -0.011254
7.57607 5.87917 8.06301 0.035140 -0.055271 -0.011254
6.11081 9.83629 8.30256 -0.429156 -0.203355 -0.065556
6.11081 6.21931 8.30256 -0.429156 0.203355 -0.065556
0.90392 10.05899 5.03915 0.008283 -0.069585 -0.109417
0.90392 5.99661 5.03915 0.008283 0.069585 -0.109417
1.22953 11.24456 5.97273 0.056799 0.061146 -0.102328
1.22953 4.81104 5.97273 0.056799 -0.061146 -0.102328
2.59816 8.02780 3.30729 0.119186 0.000000 -0.164995
3.82084 8.02780 2.28616 -0.010996 0.000000 0.079606
5.41276 8.02780 11.04866 -0.137364 0.000000 0.001575
6.15279 8.02780 9.66120 0.090529 0.000000 -0.104872
5.98251 0.00000 7.24788 -0.050251 0.000000 -0.011232
0.78500 0.00000 10.94888 -0.251072 0.000000 -0.039220
5.65494 0.00000 8.96097 -0.179113 0.000000 0.306807
1.42450 0.00000 9.53430 0.006482 0.000000 -0.053318
1.58481 2.49320 4.13518 0.097527 -0.039721 -0.012390
1.58481 13.56240 4.13518 0.097527 0.039721 -0.012390
0.76199 1.92111 2.89056 0.104611 -0.302182 -0.210834
0.76199 14.13449 2.89056 0.104611 0.302182 -0.210834
4.76379 13.67737 10.63434 -0.205151 -0.137072 0.075384
4.76379 2.37823 10.63434 -0.205151 0.137072 0.075384
6.07948 14.40319 10.21623 0.141723 -0.142202 0.032536
6.07948 1.65241 10.21623 0.141723 0.142202 0.032536
9.31631 10.35303 10.26146 -0.220421 0.016488 0.093876
9.31631 5.70257 10.26146 -0.220421 -0.016488 0.093876
1.11341 9.65301 10.17016 0.251950 -0.138047 0.080792
1.11341 6.40259 10.17016 0.251950 0.138047 0.080792
7.59003 1.99371 3.12502 0.090361 0.040806 0.036128
7.59003 14.06189 3.12502 0.090361 -0.040806 0.036128
7.08661 3.13033 2.16127 0.001626 -0.060900 0.113067
7.08661 12.92527 2.16127 0.001626 0.060900 0.113067
6.04535 0.00000 5.24747 -0.011137 0.000000 -0.008924
4.52923 0.00000 6.04540 -0.082280 0.000000 0.101803
-----------------------------------------------------------------------------------
total drift: -0.001498 0.000000 -0.000946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.1839965800 eV
energy without entropy= -661.0946840338 energy(sigma->0) = -661.13934031
d Force = 0.3386706E-01[ 0.173E-02, 0.660E-01] d Energy = 0.3405993E-01-0.193E-03
d Force = 0.1827071E+03[ 0.183E+03, 0.182E+03] d Ewald = 0.1827076E+03-0.466E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4605162E-01 (-0.1232042E+01)
number of electron 559.9999891 magnetization
augmentation part 34.4649038 magnetization
free energy = -0.651886305436E+03 energy without entropy= -0.651796916440E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3321204E+00 (-0.2567323E+00)
number of electron 559.9999887 magnetization
augmentation part 34.8576500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1826
0.1826
free energy = -0.652218425796E+03 energy without entropy= -0.652186102575E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3112779E+00 (-0.4976577E-01)
number of electron 559.9999890 magnetization
augmentation part 34.5279473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
0.8106 0.1733
free energy = -0.651907147943E+03 energy without entropy= -0.651817882437E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5449210E-02 (-0.5727001E-02)
number of electron 559.9999891 magnetization
augmentation part 34.5620695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4001
0.8438 0.2018 0.1546
free energy = -0.651912597154E+03 energy without entropy= -0.651828723964E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3270060E-02 (-0.1537372E-01)
number of electron 559.9999888 magnetization
augmentation part 34.4960860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4354
0.9593 0.5561 0.1695 0.0568
free energy = -0.651915867214E+03 energy without entropy= -0.651828062579E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6508526E-02 (-0.9494310E-02)
number of electron 559.9999890 magnetization
augmentation part 34.5116676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
1.0438 0.7771 0.2856 0.1661 0.0561
free energy = -0.651909358688E+03 energy without entropy= -0.651819533549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1016299E-02 (-0.2733022E-02)
number of electron 559.9999890 magnetization
augmentation part 34.5174369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5982
1.6628 1.0102 0.4711 0.1648 0.2242 0.0559
free energy = -0.651908342389E+03 energy without entropy= -0.651820038698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2326799E-03 (-0.3330648E-03)
number of electron 559.9999890 magnetization
augmentation part 34.5334453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
2.2701 0.9956 0.7416 0.4661 0.2170 0.1649 0.0559
free energy = -0.651908109709E+03 energy without entropy= -0.651819087001E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8139728E-04 (-0.1725754E-03)
number of electron 559.9999890 magnetization
augmentation part 34.5045004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
2.4467 0.9719 0.9719 0.5159 0.5159 0.2167 0.1650 0.0559
free energy = -0.651908191106E+03 energy without entropy= -0.651818544785E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1509893E-03 (-0.2560363E-03)
number of electron 559.9999890 magnetization
augmentation part 34.5451223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.3513 1.0358 1.0358 0.7259 0.4178 0.4178 0.2162 0.1651 0.0559
free energy = -0.651908342095E+03 energy without entropy= -0.651820222980E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.2325228E-03 (-0.2140176E-03)
number of electron 559.9999890 magnetization
augmentation part 34.5077308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7443
2.4491 1.2377 1.2377 0.6674 0.6674 0.4200 0.0559 0.1651 0.2159 0.3269
free energy = -0.651908109573E+03 energy without entropy= -0.651818540428E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1269288E-03 (-0.1711550E-04)
number of electron 559.9999890 magnetization
augmentation part 34.5225653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7908
2.5362 1.3456 1.3456 0.8563 0.8563 0.5748 0.0559 0.4190 0.1651 0.2159
0.3279
free energy = -0.651907982644E+03 energy without entropy= -0.651818819047E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1537890E-04 (-0.1622393E-05)
number of electron 559.9999890 magnetization
augmentation part 34.5225653 magnetization
free energy = -0.651907998023E+03 energy without entropy= -0.651818743710E+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 -37.3679 2 -39.1783 3 -38.6676 4 -38.6676 5 -39.1820
6 -37.3429 7 -37.4271 8 -37.4271 9 -42.2439 10 -42.2439
11 -45.3836 12 -45.3836 13 -45.1473 14 -45.2110 15 -45.4425
16 -45.4425 17-100.5979 18-100.5979 19-100.5269 20-100.5269
21 -96.4322 22 -96.4322 23 -96.3542 24 -96.3542 25 -97.8117
26 -97.8703 27 -97.5359 28 -97.5359 29 -97.0786 30 -95.5427
31 -96.0297 32 -96.0297 33 -80.2698 34 -80.2698 35 -80.3802
36 -80.3802 37 -80.3787 38 -80.3787 39 -80.4242 40 -80.4242
41 -80.3135 42 -80.3135 43 -80.3559 44 -80.3559 45 -79.6601
46 -79.6601 47 -79.6369 48 -79.6369 49 -80.3522 50 -78.6974
51 -78.6974 52 -80.4949 53 -80.4949 54 -81.2338 55 -81.2338
56 -79.1908 57 -79.1908 58 -77.4826 59 -76.2412 60 -76.2412
61 -76.3057 62 -76.3057 63 -76.3312 64 -76.3312 65 -76.3212
66 -76.3212 67 -76.2077 68 -76.2077 69 -76.5062 70 -76.5062
71 -76.4829 72 -76.4829 73 -76.1428 74 -76.1428 75 -81.7220
76 -79.5348 77 -81.8639 78 -78.3791 79 -78.3791 80 -81.9556
81 -81.9556 82 -81.8138 83 -81.8138 84 -77.6201 85 -77.6201
86 -79.8242 87 -42.6402 88 -44.3198 89 -41.3066 90 -41.3066
91 -42.7561 92 -42.7561 93 -42.7229 94 -42.7229 95 -44.1151
96 -44.1151 97 -44.5266 98 -44.5266 99 -44.4708 100 -44.4708
101 -42.5676 102 -42.5676 103 -43.2956 104 -43.2956 105 -41.6057
106 -41.3702 107 -45.4520 108 -45.2455 109 -41.5701 110 -45.5525
111 -44.0785 112 -45.4459 113 -42.2157 114 -42.2157 115 -41.3020
116 -41.3020 117 -45.5636 118 -45.5636 119 -44.9101 120 -44.9101
121 -45.4516 122 -45.4516 123 -44.7279 124 -44.7279 125 -41.4945
126 -41.4945 127 -39.8567 128 -39.8567 129 -41.7153 130 -43.2477
E-fermi : -2.3291 XC(G=0): -4.1514 alpha+bet : -3.1975
Fermi energy: -2.3291458135
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.9156 2.00000
2 -31.9124 2.00000
3 -31.4132 2.00000
4 -31.4132 2.00000
5 -30.1740 2.00000
6 -30.1737 2.00000
7 -30.1164 2.00000
8 -30.0939 2.00000
9 -29.0198 2.00000
10 -29.0131 2.00000
11 -28.8928 2.00000
12 -28.8865 2.00000
13 -26.4755 2.00000
14 -26.4646 2.00000
15 -26.4609 2.00000
16 -26.3325 2.00000
17 -26.3289 2.00000
18 -26.3192 2.00000
19 -25.8870 2.00000
20 -25.8801 2.00000
21 -25.1667 2.00000
22 -25.1613 2.00000
23 -24.9660 2.00000
24 -24.9654 2.00000
25 -24.9145 2.00000
26 -24.9129 2.00000
27 -24.9010 2.00000
28 -24.8917 2.00000
29 -24.8911 2.00000
30 -24.8452 2.00000
31 -24.8315 2.00000
32 -24.8002 2.00000
33 -24.7749 2.00000
34 -24.7296 2.00000
35 -24.7206 2.00000
36 -24.6798 2.00000
37 -24.6493 2.00000
38 -24.6460 2.00000
39 -24.6230 2.00000
40 -24.5408 2.00000
41 -23.9245 2.00000
42 -23.9214 2.00000
43 -23.5530 2.00000
44 -23.3234 2.00000
45 -23.3225 2.00000
46 -22.9947 2.00000
47 -22.9922 2.00000
48 -22.2579 2.00000
49 -22.2545 2.00000
50 -22.2030 2.00000
51 -20.9132 2.00000
52 -20.8861 2.00000
53 -20.8632 2.00000
54 -20.8610 2.00000
55 -20.7548 2.00000
56 -20.7429 2.00000
57 -20.7355 2.00000
58 -20.7316 2.00000
59 -20.5765 2.00000
60 -20.5755 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193492
Edisp (eV): -9.34241
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 109447.24036109101.54666************ -0.00000 -0.00000 300.42815
Hartree118504.26925118469.56800************ 0.00000 -0.00000 255.64974
E(xc) -2502.85201 -2504.87012 -2501.69001 0.00000 -0.00000 1.03663
Local ************************220889.18749 -0.00000 -0.00000 -545.05835
n-local -661.94145 -666.64309 -677.90693 -0.00000 0.00000 -4.27756
augment 148.83892 159.17664 159.71799 -0.00000 0.00000 -0.63538
Kinetic 10147.15307 10292.02960 10257.40533 -0.00000 0.00000 -7.63540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.04079 -10.44192 -7.91313 0.00000 0.00000 -0.05517
-------------------------------------------------------------------------------------
Total 12.78123 12.68795 0.73537 0.00000 0.00000 -0.54735
in kB 5.55782 5.51726 0.31977 0.00000 0.00000 -0.23801
external pressure = 3.80 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
-----------------------------------------------------------------------------------------------
0.123E+03 -.191E-11 0.678E+03 -.122E+03 -.104E-11 -.682E+03 -.444E+00 0.000E+00 0.405E+01 0.989E-02 -.202E-12 -.591E-01
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0.604E+02 -.544E+02 0.401E+02 -.609E+02 0.543E+02 -.443E+02 0.425E+00 0.642E-01 0.419E+01 -.533E-03 -.153E-02 -.668E-01
0.604E+02 0.544E+02 0.401E+02 -.609E+02 -.543E+02 -.443E+02 0.425E+00 -.642E-01 0.419E+01 -.533E-03 0.153E-02 -.668E-01
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0.907E+02 -.538E-12 0.664E+03 -.907E+02 0.474E-12 -.669E+03 -.577E-02 0.000E+00 0.423E+01 0.641E-02 -.105E-12 -.539E-01
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-.219E+02 -.974E-13 -.230E+03 0.234E+02 0.793E-13 0.238E+03 -.173E+01 0.000E+00 -.816E+01 0.159E-02 -.801E-13 0.170E-02
0.816E+02 0.177E-13 -.174E+03 -.884E+02 -.575E-12 0.179E+03 0.671E+01 0.000E+00 -.473E+01 -.400E-02 -.795E-13 -.514E-02
-.852E+02 0.107E-12 -.106E+03 0.923E+02 0.397E-12 0.102E+03 -.713E+01 0.000E+00 0.396E+01 0.994E-03 -.746E-13 -.225E-02
-.603E+02 0.217E+02 -.778E+01 0.665E+02 -.233E+02 0.130E+02 -.605E+01 0.153E+01 -.523E+01 0.995E-04 0.369E-03 -.701E-02
-.603E+02 -.217E+02 -.778E+01 0.665E+02 0.233E+02 0.130E+02 -.605E+01 -.153E+01 -.523E+01 0.995E-04 -.369E-03 -.701E-02
0.579E+01 0.580E+02 0.132E+03 -.649E+01 -.639E+02 -.137E+03 0.825E+00 0.564E+01 0.475E+01 0.639E-05 0.895E-03 -.563E-02
0.579E+01 -.580E+02 0.132E+03 -.649E+01 0.639E+02 -.137E+03 0.825E+00 -.564E+01 0.475E+01 0.639E-05 -.895E-03 -.563E-02
0.797E+02 -.162E+02 -.179E+03 -.873E+02 0.175E+02 0.182E+03 0.745E+01 -.137E+01 -.317E+01 -.246E-02 -.175E-02 0.804E-03
0.797E+02 0.162E+02 -.179E+03 -.873E+02 -.175E+02 0.182E+03 0.745E+01 0.137E+01 -.317E+01 -.246E-02 0.175E-02 0.804E-03
-.273E+02 -.676E+02 -.152E+03 0.307E+02 0.740E+02 0.151E+03 -.327E+01 -.659E+01 0.296E+00 -.589E-03 -.235E-02 -.528E-03
-.273E+02 0.676E+02 -.152E+03 0.307E+02 -.740E+02 0.151E+03 -.327E+01 0.659E+01 0.296E+00 -.589E-03 0.235E-02 -.528E-03
0.803E+02 0.200E+02 -.162E+03 -.885E+02 -.215E+02 0.163E+03 0.797E+01 0.148E+01 -.125E+01 -.310E-02 0.236E-02 -.229E-03
0.803E+02 -.200E+02 -.162E+03 -.885E+02 0.215E+02 0.163E+03 0.797E+01 -.148E+01 -.125E+01 -.310E-02 -.236E-02 -.229E-03
-.310E+02 0.696E+02 -.157E+03 0.347E+02 -.763E+02 0.157E+03 -.349E+01 0.656E+01 -.447E+00 -.139E-02 0.320E-02 -.554E-03
-.310E+02 -.696E+02 -.157E+03 0.347E+02 0.763E+02 0.157E+03 -.349E+01 -.656E+01 -.447E+00 -.139E-02 -.320E-02 -.554E-03
-.120E+02 0.879E+02 0.752E+02 0.123E+02 -.960E+02 -.748E+02 -.173E+00 0.802E+01 -.412E+00 -.439E-03 0.928E-03 -.660E-02
-.120E+02 -.879E+02 0.752E+02 0.123E+02 0.960E+02 -.748E+02 -.173E+00 -.802E+01 -.412E+00 -.439E-03 -.928E-03 -.660E-02
0.581E+01 -.481E+01 0.140E+03 -.840E+01 0.579E+01 -.145E+03 0.257E+01 -.105E+01 0.510E+01 -.824E-03 0.107E-02 -.726E-02
0.581E+01 0.481E+01 0.140E+03 -.840E+01 -.579E+01 -.145E+03 0.257E+01 0.105E+01 0.510E+01 -.824E-03 -.107E-02 -.726E-02
-.161E+02 -.277E-12 0.368E+02 0.185E+02 -.378E-12 -.407E+02 -.235E+01 0.000E+00 0.390E+01 -.225E-03 -.220E-13 -.779E-02
0.829E+02 -.496E-13 -.278E+02 -.911E+02 -.129E-12 0.269E+02 0.805E+01 0.000E+00 0.100E+01 -.685E-03 -.293E-13 -.732E-02
-----------------------------------------------------------------------------------------------
-.542E+01 0.270E-10 -.263E+03 0.142E-12 -.288E-12 0.520E-11 0.541E+01 0.000E+00 0.266E+03 0.154E-01 0.101E-11 -.289E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.14933 8.02780 2.45338 -0.105699 0.000000 -0.036588
4.80295 8.02780 5.09330 0.098998 0.000000 0.013475
5.53135 12.92700 4.79957 -0.018830 0.023730 -0.069696
5.53135 3.12860 4.79957 -0.018830 -0.023730 -0.069696
0.15924 0.00000 5.05566 0.095673 0.000000 -0.089344
3.69155 0.00000 2.57380 -0.016879 0.000000 -0.097913
2.79151 5.10031 2.62807 -0.020964 -0.003704 -0.045921
2.79151 10.95529 2.62807 -0.020964 0.003704 -0.045921
9.01869 11.93616 3.79700 -0.020773 0.117942 0.089053
9.01869 4.11944 3.79700 -0.020773 -0.117942 0.089053
1.18707 11.82115 8.63391 -0.004825 0.073327 0.030815
1.18707 4.23445 8.63391 -0.004825 -0.073327 0.030815
8.31766 0.00000 8.90359 -0.082548 0.000000 0.123688
3.52046 8.02780 8.88254 -0.138770 0.000000 0.131932
6.01075 12.30033 8.67273 0.009614 -0.139051 -0.001476
6.01075 3.75527 8.67273 0.009614 0.139051 -0.001476
8.46004 13.39373 7.17071 0.356110 -0.051106 -0.669129
8.46004 2.66187 7.17071 0.356110 0.051106 -0.669129
3.73575 10.71271 7.18355 0.059681 0.088433 0.147187
3.73575 5.34289 7.18355 0.059681 -0.088433 0.147187
9.47930 5.35995 1.04774 -0.041274 0.046916 0.139938
9.47930 10.69565 1.04774 -0.041274 -0.046916 0.139938
4.67717 2.76916 1.18209 0.011698 0.144944 0.056324
4.67717 13.28644 1.18209 0.011698 -0.144944 0.056324
1.53629 8.02780 5.20282 0.003921 0.000000 0.179107
7.64648 8.02780 7.00135 0.118033 0.000000 0.150246
2.80485 14.23757 5.90290 -0.044354 -0.047203 0.166311
2.80485 1.81803 5.90290 -0.044354 0.047203 0.166311
6.88065 0.00000 3.74565 -0.021444 0.000000 0.079911
0.69727 0.00000 2.14750 -0.096717 0.000000 0.153307
5.70736 6.08907 3.01157 -0.042820 0.036243 0.055142
5.70736 9.96653 3.01157 -0.042820 -0.036243 0.055142
4.31716 11.92489 7.86918 -0.148719 -0.255919 -0.097569
4.31716 4.13071 7.86918 -0.148719 0.255919 -0.097569
9.05027 12.17080 7.82614 -0.045519 -0.054882 0.009809
9.05027 3.88480 7.82614 -0.045519 0.054882 0.009809
7.01141 13.41462 7.50282 -0.046840 -0.039113 -0.105855
7.01141 2.64098 7.50282 -0.046840 0.039113 -0.105855
9.10400 14.58351 7.85674 -0.095102 0.055024 -0.007765
9.10400 1.47209 7.85674 -0.095102 -0.055024 -0.007765
4.37162 9.49649 7.83965 -0.181691 0.127946 -0.067814
4.37162 6.55911 7.83965 -0.181691 -0.127946 -0.067814
2.27636 10.68978 7.54869 0.301355 0.115605 -0.202723
2.27636 5.36582 7.54869 0.301355 -0.115605 -0.202723
8.68139 13.46477 5.74025 -0.013619 -0.035354 0.626138
8.68139 2.59083 5.74025 -0.013619 0.035354 0.626138
3.95318 10.69640 5.75857 -0.061652 0.136038 0.239646
3.95318 5.35920 5.75857 -0.061652 -0.136038 0.239646
1.66886 8.02780 8.13336 -0.027049 0.000000 -0.359012
7.53053 10.87747 5.01519 0.309635 0.216343 0.214614
7.53053 5.17813 5.01519 0.309635 -0.216343 0.214614
1.93678 13.67947 8.61353 0.181197 -0.019608 -0.080017
1.93678 2.37613 8.61353 0.181197 0.019608 -0.080017
6.81433 10.44865 8.63485 0.089523 0.260129 0.194960
6.81433 5.60695 8.63485 0.089523 -0.260129 0.194960
0.75408 11.02751 5.15151 0.029065 -0.076142 -0.035471
0.75408 5.02809 5.15151 0.029065 0.076142 -0.035471
2.84569 8.02780 2.35863 -0.045765 0.000000 -0.012206
4.00456 3.93755 0.58866 -0.032330 0.088353 -0.102753
4.00456 12.11805 0.58866 -0.032330 -0.088353 -0.102753
8.70093 4.14224 0.79998 0.002300 -0.178123 -0.049294
8.70093 11.91336 0.79998 0.002300 0.178123 -0.049294
1.26029 5.20997 0.57317 -0.012928 0.043414 -0.033964
1.26029 10.84563 0.57317 -0.012928 -0.043414 -0.033964
8.83942 6.54278 0.46127 -0.058246 0.010312 -0.041999
8.83942 9.51282 0.46127 -0.058246 -0.010312 -0.041999
4.27380 1.52829 0.50116 -0.057564 -0.090473 -0.102262
4.27380 14.52731 0.50116 -0.057564 0.090473 -0.102262
6.15440 2.93683 1.01522 0.013783 0.015816 -0.016013
6.15440 13.11877 1.01522 0.013783 -0.015816 -0.016013
9.52610 5.57194 2.61199 0.062999 0.132496 -0.500818
9.52610 10.48366 2.61199 0.062999 -0.132496 -0.500818
4.31976 2.67654 2.65644 0.049824 0.018116 -0.141293
4.31976 13.37906 2.65644 0.049824 -0.018116 -0.141293
5.26521 8.02780 10.08575 0.003314 0.000000 0.070927
6.44020 0.00000 8.40545 -0.086419 0.000000 -0.038831
0.55613 0.00000 10.00257 0.033265 0.000000 0.192343
0.86173 2.69774 3.50910 -0.095126 0.315061 0.032305
0.86173 13.35786 3.50910 -0.095126 -0.315061 0.032305
5.65322 13.49548 10.26074 0.146012 0.084601 -0.091005
5.65322 2.56012 10.26074 0.146012 -0.084601 -0.091005
0.66557 10.54554 10.11897 0.025237 0.238430 -0.127075
0.66557 5.51006 10.11897 0.025237 -0.238430 -0.127075
7.57509 2.97303 3.07143 -0.042224 -0.051231 0.091000
7.57509 13.08257 3.07143 -0.042224 0.051231 0.091000
5.50416 0.00000 6.17083 0.035378 0.000000 0.101391
1.57125 8.02780 7.09407 -0.042365 0.000000 0.256960
0.77117 8.02780 8.51336 -0.019501 0.000000 -0.036605
6.86122 10.53005 4.32237 -0.217717 -0.132928 -0.259813
6.86122 5.52555 4.32237 -0.217717 0.132928 -0.259813
7.85944 10.06944 5.44993 0.108047 -0.037134 0.084492
7.85944 5.98616 5.44993 0.108047 0.037134 0.084492
2.44746 13.84433 7.70728 -0.132531 -0.093151 0.121026
2.44746 2.21127 7.70728 -0.132531 0.093151 0.121026
1.11524 14.20775 8.43420 -0.074112 -0.013275 0.007804
1.11524 1.84785 8.43420 -0.074112 0.013275 0.007804
7.57285 10.17839 8.06638 0.051048 0.060621 -0.016392
7.57285 5.87721 8.06638 0.051048 -0.060621 -0.016392
6.10689 9.84037 8.30800 -0.347379 -0.114791 -0.018554
6.10689 6.21523 8.30800 -0.347379 0.114791 -0.018554
0.90524 10.05744 5.03583 0.005220 -0.049064 -0.100764
0.90524 5.99816 5.03583 0.005220 0.049064 -0.100764
1.23284 11.24502 5.96669 0.072475 0.068758 -0.069708
1.23284 4.81058 5.96669 0.072475 -0.068758 -0.069708
2.59918 8.02780 3.30751 0.122052 0.000000 -0.140031
3.82081 8.02780 2.28400 0.016590 0.000000 0.088586
5.40721 8.02780 11.04911 -0.125226 0.000000 0.011894
6.15002 8.02780 9.66069 0.053552 0.000000 -0.077128
5.97890 0.00000 7.24865 -0.039577 0.000000 -0.003141
0.77662 0.00000 10.95278 -0.223436 0.000000 0.028290
5.65169 0.00000 8.96875 -0.069570 0.000000 0.227613
1.42109 0.00000 9.53928 -0.004554 0.000000 -0.032765
1.58628 2.49485 4.13402 0.091227 -0.024995 -0.004888
1.58628 13.56075 4.13402 0.091227 0.024995 -0.004888
0.76521 1.91902 2.89071 0.100084 -0.244153 -0.176643
0.76521 14.13658 2.89071 0.100084 0.244153 -0.176643
4.76595 13.66984 10.63189 -0.178706 -0.126313 0.070621
4.76595 2.38576 10.63189 -0.178706 0.126313 0.070621
6.08317 14.39916 10.21948 0.147032 -0.105493 0.036928
6.08317 1.65644 10.21948 0.147032 0.105493 0.036928
9.31914 10.35721 10.26180 -0.208927 0.010628 0.095848
9.31914 5.69839 10.26180 -0.208927 -0.010628 0.095848
1.11791 9.65750 10.17185 0.248576 -0.146997 0.087229
1.11791 6.39810 10.17185 0.248576 0.146997 0.087229
7.59609 1.99343 3.12587 0.086753 -0.005660 0.042996
7.59609 14.06217 3.12587 0.086753 0.005660 0.042996
7.08529 3.12708 2.16493 -0.009599 -0.051930 0.087270
7.08529 12.92852 2.16493 -0.009599 0.051930 0.087270
6.04098 0.00000 5.24728 0.026449 0.000000 0.009199
4.52913 0.00000 6.04777 -0.069955 0.000000 0.123134
-----------------------------------------------------------------------------------
total drift: 0.000837 0.000000 0.003636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.2504094656 eV
energy without entropy= -661.1611551525 energy(sigma->0) = -661.20578231
d Force = 0.6633667E-01[ 0.587E-01, 0.740E-01] d Energy = 0.6641289E-01-0.762E-04
d Force = 0.1057686E+03[ 0.106E+03, 0.106E+03] d Ewald = 0.1057687E+03-0.768E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066413 1 .order -0.066337 -0.073954 -0.058719
(g-gl).g = 0.493E+00 g.g = 0.519E+00 gl.gl = 0.323E+00
g(Force) = 0.519E+00 g(Stress)= 0.000E+00 ortho = 0.477E-02
gamma = 1.52721
trial = 0.14054
opt step = 0.56214 (harmonic = 0.68221) maximal distance =0.04547378
next E = -661.363496 (d E = -0.17950)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.9044700E-01 (-0.1105380E+02)
number of electron 559.9999912 magnetization
augmentation part 34.3452214 magnetization
free energy = -0.651817535642E+03 energy without entropy= -0.651736955962E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1643390E+01 (-0.1798404E+01)
number of electron 559.9999915 magnetization
augmentation part 35.1512166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2912
0.2912
free energy = -0.653460925771E+03 energy without entropy= -0.653460923160E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1313122E+01 (-0.4920428E+00)
number of electron 559.9999910 magnetization
augmentation part 34.4826051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2325
0.3079 0.1571
free energy = -0.652147803859E+03 energy without entropy= -0.652070618389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.3420246E-01 (-0.3151583E+00)
number of electron 559.9999915 magnetization
augmentation part 34.6477191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
0.8537 0.3226 0.0916
free energy = -0.652113601395E+03 energy without entropy= -0.652045673789E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.8526526E-01 (-0.5457562E-01)
number of electron 559.9999912 magnetization
augmentation part 34.4720111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
0.8856 0.4533 0.3782 0.0918
free energy = -0.652028336137E+03 energy without entropy= -0.651949320576E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2269153E-02 (-0.2617416E-01)
number of electron 559.9999913 magnetization
augmentation part 34.5705959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5469
1.0152 1.0152 0.0916 0.3063 0.3063
free energy = -0.652026066985E+03 energy without entropy= -0.651941683834E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1517664E-02 (-0.2490818E-01)
number of electron 559.9999912 magnetization
augmentation part 34.4265791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
1.5318 1.1335 0.7592 0.0916 0.2602 0.2602
free energy = -0.652024549320E+03 energy without entropy= -0.651941246659E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3062933E-01 (-0.5581577E-01)
number of electron 559.9999913 magnetization
augmentation part 34.7066423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.0642 1.0674 0.5600 0.5600 0.0916 0.2448 0.2448
free energy = -0.652055178651E+03 energy without entropy= -0.651993636619E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1487082E-01 (-0.9409837E-01)
number of electron 559.9999912 magnetization
augmentation part 34.3286843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.2272 0.9812 0.9812 0.5153 0.0916 0.2880 0.2412 0.1967
free energy = -0.652040307828E+03 energy without entropy= -0.651960007648E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2358915E-01 (-0.1259047E-01)
number of electron 559.9999912 magnetization
augmentation part 34.4991367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.3409 1.0960 1.0960 0.7317 0.4500 0.0916 0.2779 0.2460 0.1896
free energy = -0.652016718682E+03 energy without entropy= -0.651929200386E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3169494E-03 (-0.1372980E-03)
number of electron 559.9999912 magnetization
augmentation part 34.5065810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
2.4537 1.2611 1.2611 0.7012 0.7012 0.4365 0.0916 0.2843 0.2421 0.1913
free energy = -0.652017035631E+03 energy without entropy= -0.651929010371E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1346007E-03 (-0.2482180E-04)
number of electron 559.9999912 magnetization
augmentation part 34.5139565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
2.5210 1.4983 1.2613 0.8687 0.8687 0.5898 0.4593 0.0916 0.2811 0.2438
0.1908
free energy = -0.652017170232E+03 energy without entropy= -0.651929261230E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2835901E-04 (-0.6152880E-05)
number of electron 559.9999912 magnetization
augmentation part 34.5139565 magnetization
free energy = -0.652017198591E+03 energy without entropy= -0.651929228680E+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 -39.2049 3 -38.6813 4 -38.6813 5 -39.1985
6 -37.4032 7 -37.4714 8 -37.4714 9 -42.2985 10 -42.2985
11 -45.3580 12 -45.3580 13 -45.1242 14 -45.1504 15 -45.3967
16 -45.3967 17-100.5464 18-100.5464 19-100.4844 20-100.4844
21 -96.4613 22 -96.4613 23 -96.3711 24 -96.3711 25 -97.7963
26 -97.8810 27 -97.5402 28 -97.5402 29 -97.1123 30 -95.6186
31 -96.0933 32 -96.0933 33 -80.2254 34 -80.2254 35 -80.3219
36 -80.3219 37 -80.2727 38 -80.2727 39 -80.3216 40 -80.3216
41 -80.2137 42 -80.2137 43 -80.3426 44 -80.3426 45 -79.7182
46 -79.7182 47 -79.6346 48 -79.6346 49 -80.3507 50 -78.7008
51 -78.7008 52 -80.4960 53 -80.4960 54 -81.2075 55 -81.2075
56 -79.1684 57 -79.1684 58 -77.5178 59 -76.2367 60 -76.2367
61 -76.3220 62 -76.3220 63 -76.3352 64 -76.3352 65 -76.3005
66 -76.3005 67 -76.1966 68 -76.1966 69 -76.5200 70 -76.5200
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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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193476
Edisp (eV): -9.33817
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 109111.96758108735.74318************ 0.00000 -0.00000 289.94120
Hartree118184.48893118125.73601************ 0.00000 -0.00000 254.41598
E(xc) -2502.44626 -2504.53233 -2501.32194 -0.00000 -0.00000 1.03709
Local ************************220158.12358 0.00000 -0.00000 -534.05033
n-local -661.81005 -667.40903 -675.90487 -0.00000 0.00000 -4.85412
augment 148.91167 159.19843 159.61029 0.00000 0.00000 -0.67537
Kinetic 10147.02268 10293.03865 10252.43289 -0.00000 0.00000 -7.16081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.04911 -10.43239 -7.85002 -0.00000 -0.00000 -0.05749
-------------------------------------------------------------------------------------
Total 11.16640 12.23350 0.95732 0.00000 0.00000 -1.40384
in kB 4.85563 5.31965 0.41628 0.00000 0.00000 -0.61045
external pressure = 3.53 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
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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
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.174E+02 0.196E-12 0.798E+00 -.197E+02 0.954E-15 0.671E+01 0.240E+01 0.000E+00 -.760E+01 0.367E-02 -.156E-13 0.231E-01
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0.134E+02 -.301E-12 -.814E+02 -.129E+02 0.128E-14 0.823E+02 -.568E+00 0.000E+00 -.958E+00 0.209E-02 -.152E-13 0.270E-01
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0.805E+02 -.281E-12 -.174E+03 -.867E+02 0.311E-14 0.179E+03 0.646E+01 0.000E+00 -.464E+01 0.132E-01 -.906E-14 0.209E-01
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0.803E+02 0.156E+02 -.177E+03 -.879E+02 -.168E+02 0.180E+03 0.749E+01 0.127E+01 -.296E+01 0.957E-02 -.605E-02 0.176E-04
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0.616E+01 -.412E+01 0.140E+03 -.884E+01 0.510E+01 -.145E+03 0.262E+01 -.102E+01 0.516E+01 0.590E-03 -.625E-02 0.274E-01
0.616E+01 0.412E+01 0.140E+03 -.884E+01 -.510E+01 -.145E+03 0.262E+01 0.102E+01 0.516E+01 0.590E-03 0.625E-02 0.274E-01
-.146E+02 -.770E-13 0.370E+02 0.170E+02 -.944E-15 -.408E+02 -.222E+01 0.000E+00 0.388E+01 0.209E-03 -.235E-13 0.223E-01
0.829E+02 0.446E-12 -.278E+02 -.910E+02 -.500E-15 0.269E+02 0.801E+01 0.000E+00 0.103E+01 0.257E-02 -.968E-14 0.220E-01
-----------------------------------------------------------------------------------------------
0.610E+00 0.412E-10 -.273E+03 -.938E-12 -.122E-12 -.102E-11 -.456E+00 0.000E+00 0.262E+03 -.141E+00 0.334E-11 0.106E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11742 8.02780 2.43916 -0.049501 0.000000 -0.095654
4.81796 8.02780 5.10065 0.072828 0.000000 0.043592
5.52825 12.92338 4.79375 -0.034468 0.032705 -0.057447
5.52825 3.13222 4.79375 -0.034468 -0.032705 -0.057447
0.17760 0.00000 5.05655 0.074211 0.000000 -0.056260
3.68736 0.00000 2.56433 0.004623 0.000000 -0.153316
2.78913 5.11039 2.62082 -0.023032 -0.017098 -0.088450
2.78913 10.94521 2.62082 -0.023032 0.017098 -0.088450
9.01941 11.93368 3.77250 0.026996 0.073886 0.192205
9.01941 4.12192 3.77250 0.026996 -0.073886 0.192205
1.18622 11.81188 8.64199 -0.059950 0.062371 -0.151877
1.18622 4.24372 8.64199 -0.059950 -0.062371 -0.151877
8.32047 0.00000 8.90751 -0.135676 0.000000 -0.017526
3.50811 8.02780 8.89134 -0.032010 0.000000 0.051002
6.01325 12.30746 8.67602 -0.007521 -0.050690 -0.160333
6.01325 3.74814 8.67602 -0.007521 0.050690 -0.160333
8.46271 13.39338 7.15458 0.057963 0.136187 0.158797
8.46271 2.66222 7.15458 0.057963 -0.136187 0.158797
3.73142 10.71667 7.17808 0.315324 -0.121958 0.359795
3.73142 5.33893 7.17808 0.315324 0.121958 0.359795
9.47525 5.35855 1.04173 -0.264772 0.181544 -0.351626
9.47525 10.69705 1.04173 -0.264772 -0.181544 -0.351626
4.67524 2.77697 1.17770 -0.045248 -0.020498 -0.360558
4.67524 13.27863 1.17770 -0.045248 0.020498 -0.360558
1.53746 8.02780 5.19586 0.009103 0.000000 0.172845
7.65880 8.02780 7.03545 0.105529 0.000000 0.171250
2.80106 14.23524 5.91191 -0.030746 -0.047564 0.163678
2.80106 1.82036 5.91191 -0.030746 0.047564 0.163678
6.87793 0.00000 3.76290 -0.010983 0.000000 0.027490
0.68710 0.00000 2.14722 -0.085432 0.000000 0.158015
5.71126 6.08215 3.02026 -0.053992 0.037025 0.039457
5.71126 9.97345 3.02026 -0.053992 -0.037025 0.039457
4.30929 11.91606 7.88292 -0.055302 -0.054810 -0.101998
4.30929 4.13954 7.88292 -0.055302 0.054810 -0.101998
9.04118 12.18052 7.82988 0.087741 -0.296766 0.014703
9.04118 3.87508 7.82988 0.087741 0.296766 0.014703
7.00426 13.41805 7.48068 0.199602 -0.064087 -0.233666
7.00426 2.63755 7.48068 0.199602 0.064087 -0.233666
9.10339 14.57979 7.85954 -0.148349 0.096413 -0.081510
9.10339 1.47581 7.85954 -0.148349 -0.096413 -0.081510
4.36388 9.49904 7.84071 -0.164809 0.074041 -0.114781
4.36388 6.55656 7.84071 -0.164809 -0.074041 -0.114781
2.27690 10.68950 7.53370 -0.028133 0.175640 -0.153375
2.27690 5.36610 7.53370 -0.028133 -0.175640 -0.153375
8.70546 13.46754 5.73737 -0.003225 -0.035007 0.179881
8.70546 2.58806 5.73737 -0.003225 0.035007 0.179881
3.96193 10.70202 5.75601 -0.058215 0.164034 0.183088
3.96193 5.35358 5.75601 -0.058215 -0.164034 0.183088
1.66865 8.02780 8.13030 -0.337181 0.000000 -0.221807
7.53615 10.88409 5.02020 0.224144 0.136202 0.087845
7.53615 5.17151 5.02020 0.224144 -0.136202 0.087845
1.93144 13.65748 8.62347 0.083832 0.224796 -0.107238
1.93144 2.39812 8.62347 0.083832 -0.224796 -0.107238
6.80998 10.47390 8.64200 -0.179368 -0.161968 0.058743
6.80998 5.58170 8.64200 -0.179368 0.161968 0.058743
0.75462 11.02378 5.14279 -0.031178 -0.139745 -0.166081
0.75462 5.03182 5.14279 -0.031178 0.139745 -0.166081
2.84840 8.02780 2.36068 -0.126574 0.000000 -0.113292
4.01327 3.94628 0.57148 -0.049180 0.037745 0.032686
4.01327 12.10932 0.57148 -0.049180 -0.037745 0.032686
8.70531 4.12893 0.78911 0.107089 0.079460 0.186935
8.70531 11.92667 0.78911 0.107089 -0.079460 0.186935
1.25181 5.21106 0.55416 -0.005781 0.085949 0.060244
1.25181 10.84454 0.55416 -0.005781 -0.085949 0.060244
8.81862 6.53808 0.44356 0.123868 -0.326429 0.212261
8.81862 9.51752 0.44356 0.123868 0.326429 0.212261
4.28055 1.53505 0.47907 -0.043602 0.089741 0.110350
4.28055 14.52055 0.47907 -0.043602 -0.089741 0.110350
6.15261 2.93870 1.01483 0.100195 0.021992 0.104518
6.15261 13.11690 1.01483 0.100195 -0.021992 0.104518
9.53287 5.58536 2.60286 -0.015544 0.050765 -0.542385
9.53287 10.47024 2.60286 -0.015544 -0.050765 -0.542385
4.30626 2.67760 2.64559 0.037171 0.034108 -0.087714
4.30626 13.37800 2.64559 0.037171 -0.034108 -0.087714
5.25487 8.02780 10.08706 0.089337 0.000000 -0.040256
6.43241 0.00000 8.41750 -0.307252 0.000000 0.275808
0.54365 0.00000 10.01605 0.008165 0.000000 -0.072298
0.86695 2.70380 3.50435 -0.068156 0.084887 -0.115764
0.86695 13.35180 3.50435 -0.068156 -0.084887 -0.115764
5.67283 13.48238 10.27529 0.014072 0.030673 -0.055646
5.67283 2.57322 10.27529 0.014072 -0.030673 -0.055646
0.67613 10.55925 10.12890 -0.014407 0.165885 -0.088166
0.67613 5.49635 10.12890 -0.014407 -0.165885 -0.088166
7.57121 2.96896 3.08096 -0.029383 0.034783 0.060219
7.57121 13.08664 3.08096 -0.029383 -0.034783 0.060219
5.50481 0.00000 6.17994 -0.160306 0.000000 0.015547
1.56287 8.02780 7.09677 0.012576 0.000000 0.164698
0.76541 8.02780 8.50947 0.175992 0.000000 -0.091857
6.86680 10.52380 4.32690 -0.149898 -0.046533 -0.168099
6.86680 5.53180 4.32690 -0.149898 0.046533 -0.168099
7.87172 10.07865 5.45408 0.134078 -0.026649 0.107327
7.87172 5.97695 5.45408 0.134078 0.026649 0.107327
2.44467 13.83512 7.72164 -0.160155 -0.117439 0.128596
2.44467 2.22048 7.72164 -0.160155 0.117439 0.128596
1.11199 14.20255 8.45623 0.062791 -0.159333 0.004427
1.11199 1.85305 8.45623 0.062791 0.159333 0.004427
7.56319 10.18428 8.07650 0.089735 0.079321 -0.025188
7.56319 5.87132 8.07650 0.089735 -0.079321 -0.025188
6.09513 9.85263 8.32433 -0.115867 0.143523 0.108850
6.09513 6.20297 8.32433 -0.115867 -0.143523 0.108850
0.90918 10.05279 5.02587 -0.003844 0.011103 -0.075099
0.90918 6.00281 5.02587 -0.003844 -0.011103 -0.075099
1.24280 11.24640 5.94855 0.118388 0.089931 0.022365
1.24280 4.80920 5.94855 0.118388 -0.089931 0.022365
2.60222 8.02780 3.30816 0.130918 0.000000 -0.065150
3.82073 8.02780 2.27750 0.097691 0.000000 0.114981
5.39054 8.02780 11.05046 -0.084747 0.000000 0.039897
6.14169 8.02780 9.65916 -0.061371 0.000000 0.005766
5.96805 0.00000 7.25099 -0.010113 0.000000 0.014449
0.75148 0.00000 10.96446 -0.138924 0.000000 0.230448
5.64196 0.00000 8.99208 0.229384 0.000000 -0.015149
1.41085 0.00000 9.55420 -0.043652 0.000000 0.030407
1.59069 2.49978 4.13054 0.073084 0.019299 0.017159
1.59069 13.55582 4.13054 0.073084 -0.019299 0.017159
0.77486 1.91278 2.89116 0.084644 -0.070474 -0.079178
0.77486 14.14282 2.89116 0.084644 0.070474 -0.079178
4.77243 13.64724 10.62453 -0.073759 -0.100964 0.050254
4.77243 2.40836 10.62453 -0.073759 0.100964 0.050254
6.09424 14.38708 10.22922 0.138928 -0.038466 0.041571
6.09424 1.66852 10.22922 0.138928 0.038466 0.041571
9.32761 10.36975 10.26283 -0.169508 -0.004175 0.102621
9.32761 5.68585 10.26283 -0.169508 0.004175 0.102621
1.13142 9.67097 10.17693 0.215224 -0.134569 0.102327
1.13142 6.38463 10.17693 0.215224 0.134569 0.102327
7.61426 1.99260 3.12841 0.077836 -0.131337 0.060397
7.61426 14.06300 3.12841 0.077836 0.131337 0.060397
7.08130 3.11736 2.17592 -0.050585 -0.025861 0.001505
7.08130 12.93824 2.17592 -0.050585 0.025861 0.001505
6.02788 0.00000 5.24674 0.138388 0.000000 0.065460
4.52884 0.00000 6.05488 -0.034485 0.000000 0.187664
-----------------------------------------------------------------------------------
total drift: 0.012067 0.000000 -0.014090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.3553735702 eV
energy without entropy= -661.2674036589 energy(sigma->0) = -661.31138861
d Force = 0.1045550E+00[ 0.330E-01, 0.176E+00] d Energy = 0.1049641E+00-0.409E-03
d Force = 0.3188442E+03[ 0.320E+03, 0.318E+03] d Ewald = 0.3188463E+03-0.204E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5025443E-02 (-0.5858436E+00)
number of electron 559.9999910 magnetization
augmentation part 34.4631088 magnetization
free energy = -0.652012144790E+03 energy without entropy= -0.651923884516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1818488E+00 (-0.1324183E+00)
number of electron 559.9999911 magnetization
augmentation part 34.8195036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1327
0.1327
free energy = -0.652193993575E+03 energy without entropy= -0.652163132092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1713007E+00 (-0.5973756E-01)
number of electron 559.9999910 magnetization
augmentation part 34.4655242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2941
0.4800 0.1083
free energy = -0.652022692869E+03 energy without entropy= -0.651933654153E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2768807E-01 (-0.3453041E-01)
number of electron 559.9999912 magnetization
augmentation part 34.5198515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3432
0.8548 0.1116 0.0631
free energy = -0.652050380936E+03 energy without entropy= -0.651973864446E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2780949E-01 (-0.2357713E-01)
number of electron 559.9999910 magnetization
augmentation part 34.5365857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4110
0.8948 0.5799 0.1055 0.0640
free energy = -0.652022571447E+03 energy without entropy= -0.651938108488E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5804946E-03 (-0.1424795E-02)
number of electron 559.9999910 magnetization
augmentation part 34.5048124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4714
0.9692 0.9692 0.2498 0.1050 0.0639
free energy = -0.652023151942E+03 energy without entropy= -0.651934251940E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2869317E-03 (-0.5596499E-03)
number of electron 559.9999910 magnetization
augmentation part 34.4783653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6465
1.8697 1.0249 0.5979 0.1053 0.0639 0.2171
free energy = -0.652022865010E+03 energy without entropy= -0.651934887755E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2514160E-03 (-0.2709209E-03)
number of electron 559.9999910 magnetization
augmentation part 34.5139734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
2.2723 0.9235 0.8392 0.6080 0.1053 0.0639 0.2149
free energy = -0.652022613594E+03 energy without entropy= -0.651934999101E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.9304476E-04 (-0.1148117E-03)
number of electron 559.9999910 magnetization
augmentation part 34.4937139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
2.3439 1.0445 1.0445 0.7281 0.5548 0.0639 0.1053 0.2150
free energy = -0.652022520549E+03 energy without entropy= -0.651934285696E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1127174E-04 (-0.1297101E-04)
number of electron 559.9999910 magnetization
augmentation part 34.4937139 magnetization
free energy = -0.652022509277E+03 energy without entropy= -0.651934579109E+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 -37.4060 2 -39.2125 3 -38.6855 4 -38.6855 5 -39.2035
6 -37.4191 7 -37.4830 8 -37.4830 9 -42.3124 10 -42.3124
11 -45.3525 12 -45.3525 13 -45.1192 14 -45.1380 15 -45.3868
16 -45.3868 17-100.5349 18-100.5349 19-100.4753 20-100.4753
21 -96.4674 22 -96.4674 23 -96.3747 24 -96.3747 25 -97.7939
26 -97.8840 27 -97.5420 28 -97.5420 29 -97.1213 30 -95.6378
31 -96.1092 32 -96.1092 33 -80.2154 34 -80.2154 35 -80.3085
36 -80.3085 37 -80.2490 38 -80.2490 39 -80.2980 40 -80.2980
41 -80.1913 42 -80.1913 43 -80.3404 44 -80.3404 45 -79.7316
46 -79.7316 47 -79.6346 48 -79.6346 49 -80.3516 50 -78.7024
51 -78.7024 52 -80.4965 53 -80.4965 54 -81.2016 55 -81.2016
56 -79.1641 57 -79.1641 58 -77.5274 59 -76.2366 60 -76.2366
61 -76.3271 62 -76.3271 63 -76.3335 64 -76.3335 65 -76.2953
66 -76.2953 67 -76.1948 68 -76.1948 69 -76.5223 70 -76.5223
71 -76.6008 72 -76.6008 73 -76.2301 74 -76.2301 75 -81.6810
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81 -81.9844 82 -81.8271 83 -81.8271 84 -77.7347 85 -77.7347
86 -79.8521 87 -42.6949 88 -44.2281 89 -41.2764 90 -41.2764
91 -42.7734 92 -42.7734 93 -42.7412 94 -42.7412 95 -44.0327
96 -44.0327 97 -44.5035 98 -44.5035 99 -44.3012 100 -44.3012
101 -42.5247 102 -42.5247 103 -43.2952 104 -43.2952 105 -41.6593
106 -41.4592 107 -45.4259 108 -45.1648 109 -41.5803 110 -45.6514
111 -43.9017 112 -45.4713 113 -42.2515 114 -42.2515 115 -41.2750
116 -41.2750 117 -45.5541 118 -45.5541 119 -44.9807 120 -44.9807
121 -45.4475 122 -45.4475 123 -44.7014 124 -44.7014 125 -41.6359
126 -41.6359 127 -39.9657 128 -39.9657 129 -41.7208 130 -43.2465
E-fermi : -2.3191 XC(G=0): -4.1583 alpha+bet : -3.1975
Fermi energy: -2.3191400556
k-point 1 : 0.0000 0.0000 0.0000
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294 0.9601 0.00000
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297 1.1831 0.00000
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300 1.6024 0.00000
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303 1.7230 0.00000
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305 1.8555 0.00000
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307 1.9861 0.00000
308 2.0342 0.00000
309 2.0774 0.00000
310 2.1103 0.00000
311 2.2098 0.00000
312 2.2263 0.00000
313 2.2627 0.00000
314 2.3912 0.00000
315 2.4922 0.00000
316 2.4974 0.00000
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319 2.6613 0.00000
320 2.6936 0.00000
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322 2.7509 0.00000
323 2.7851 0.00000
324 2.8991 0.00000
325 2.9074 0.00000
326 2.9113 0.00000
327 2.9452 0.00000
328 3.0037 0.00000
329 3.0080 0.00000
330 3.1145 0.00000
331 3.1201 0.00000
332 3.1201 0.00000
333 3.1356 0.00000
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348 3.8252 0.00000
349 3.9092 0.00000
350 3.9160 0.00000
351 3.9379 0.00000
352 4.0076 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193463
Edisp (eV): -9.33713
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 109034.70535108651.22489************ -0.00000 0.00000 287.45063
Hartree118105.86189118042.11018************ 0.00000 -0.00000 253.77565
E(xc) -2502.34627 -2504.44883 -2501.23440 0.00000 0.00000 1.03850
Local ************************219986.47134 0.00000 0.00000 -531.00877
n-local -661.52328 -667.33981 -675.31884 0.00000 0.00000 -4.99672
augment 148.83620 159.11366 159.53646 0.00000 -0.00000 -0.68532
Kinetic 10146.22158 10292.55388 10251.07142 -0.00000 -0.00000 -7.05616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.05072 -10.42949 -7.83507 0.00000 -0.00000 -0.05792
-------------------------------------------------------------------------------------
Total 10.12117 11.43222 0.35604 0.00000 0.00000 -1.54013
in kB 4.40111 4.97122 0.15482 0.00000 0.00000 -0.66971
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
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0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000
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length of vectors
9.601830000 16.055600000 23.900000000 0.104146814 0.062283565 0.041841004
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.624E+01 -.396E+01 0.140E+03 -.895E+01 0.494E+01 -.145E+03 0.263E+01 -.101E+01 0.517E+01 0.806E-03 -.143E-02 0.830E-02
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-.143E+02 0.298E-12 0.370E+02 0.166E+02 0.416E-14 -.408E+02 -.219E+01 0.000E+00 0.387E+01 0.350E-03 0.118E-12 0.558E-02
0.829E+02 0.312E-12 -.278E+02 -.910E+02 0.999E-15 0.269E+02 0.800E+01 0.000E+00 0.103E+01 0.648E-03 0.105E-12 0.602E-02
-----------------------------------------------------------------------------------------------
0.180E+01 0.549E-10 -.264E+03 0.199E-12 -.295E-12 0.284E-11 -.179E+01 0.000E+00 0.261E+03 -.100E-02 0.317E-11 0.313E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.11007 8.02780 2.43589 -0.039147 0.000000 -0.102388
4.82141 8.02780 5.10234 0.066859 0.000000 0.050631
5.52754 12.92255 4.79240 -0.037917 0.034723 -0.053616
5.52754 3.13305 4.79240 -0.037917 -0.034723 -0.053616
0.18182 0.00000 5.05675 0.069334 0.000000 -0.049121
3.68640 0.00000 2.56215 0.007913 0.000000 -0.162904
2.78858 5.11271 2.61915 -0.021706 -0.018782 -0.093416
2.78858 10.94289 2.61915 -0.021706 0.018782 -0.093416
9.01958 11.93310 3.76686 0.037679 0.063813 0.216071
9.01958 4.12250 3.76686 0.037679 -0.063813 0.216071
1.18602 11.80974 8.64385 -0.071634 0.058926 -0.192912
1.18602 4.24586 8.64385 -0.071634 -0.058926 -0.192912
8.32112 0.00000 8.90841 -0.155429 0.000000 -0.038396
3.50527 8.02780 8.89336 -0.018457 0.000000 0.047809
6.01383 12.30910 8.67678 -0.011775 -0.028230 -0.195567
6.01383 3.74650 8.67678 -0.011775 0.028230 -0.195567
8.46332 13.39329 7.15087 -0.009690 0.178139 0.351462
8.46332 2.66231 7.15087 -0.009690 -0.178139 0.351462
3.73042 10.71758 7.17682 0.375836 -0.169649 0.408912
3.73042 5.33802 7.17682 0.375836 0.169649 0.408912
9.47432 5.35823 1.04034 -0.312287 0.215469 -0.443741
9.47432 10.69737 1.04034 -0.312287 -0.215469 -0.443741
4.67479 2.77876 1.17669 -0.057928 -0.057936 -0.450325
4.67479 13.27684 1.17669 -0.057928 0.057936 -0.450325
1.53772 8.02780 5.19425 0.010564 0.000000 0.169318
7.66164 8.02780 7.04330 0.102434 0.000000 0.175644
2.80018 14.23470 5.91398 -0.027440 -0.047553 0.162577
2.80018 1.82090 5.91398 -0.027440 0.047553 0.162577
6.87731 0.00000 3.76687 -0.008134 0.000000 0.015090
0.68477 0.00000 2.14715 -0.082602 0.000000 0.159580
5.71216 6.08055 3.02226 -0.057155 0.037753 0.036231
5.71216 9.97505 3.02226 -0.057155 -0.037753 0.036231
4.30748 11.91403 7.88608 -0.034383 -0.008835 -0.104037
4.30748 4.14157 7.88608 -0.034383 0.008835 -0.104037
9.03909 12.18276 7.83074 0.116669 -0.351892 0.014742
9.03909 3.87284 7.83074 0.116669 0.351892 0.014742
7.00262 13.41884 7.47558 0.254744 -0.069668 -0.262158
7.00262 2.63676 7.47558 0.254744 0.069668 -0.262158
9.10325 14.57894 7.86018 -0.160276 0.106337 -0.099558
9.10325 1.47666 7.86018 -0.160276 -0.106337 -0.099558
4.36210 9.49963 7.84095 -0.160288 0.062198 -0.127053
4.36210 6.55597 7.84095 -0.160288 -0.062198 -0.127053
2.27702 10.68943 7.53025 -0.104465 0.189312 -0.142342
2.27702 5.36617 7.53025 -0.104465 -0.189312 -0.142342
8.71100 13.46817 5.73671 0.000375 -0.035071 0.075081
8.71100 2.58743 5.73671 0.000375 0.035071 0.075081
3.96394 10.70332 5.75542 -0.057498 0.170397 0.170521
3.96394 5.35228 5.75542 -0.057498 -0.170397 0.170521
1.66860 8.02780 8.12960 -0.409439 0.000000 -0.201775
7.53745 10.88562 5.02135 0.204259 0.116837 0.058573
7.53745 5.16998 5.02135 0.204259 -0.116837 0.058573
1.93021 13.65242 8.62576 0.061916 0.284641 -0.114046
1.93021 2.40318 8.62576 0.061916 -0.284641 -0.114046
6.80897 10.47971 8.64364 -0.236119 -0.260402 0.028702
6.80897 5.57589 8.64364 -0.236119 0.260402 0.028702
0.75474 11.02293 5.14078 -0.044440 -0.154557 -0.194365
0.75474 5.03267 5.14078 -0.044440 0.154557 -0.194365
2.84903 8.02780 2.36115 -0.144603 0.000000 -0.135876
4.01528 3.94829 0.56753 -0.056457 0.034203 0.058428
4.01528 12.10731 0.56753 -0.056457 -0.034203 0.058428
8.70631 4.12586 0.78660 0.119046 0.120632 0.230911
8.70631 11.92974 0.78660 0.119046 -0.120632 0.230911
1.24985 5.21131 0.54978 0.013132 0.092787 0.068395
1.24985 10.84429 0.54978 0.013132 -0.092787 0.068395
8.81383 6.53700 0.43949 0.157346 -0.385870 0.255921
8.81383 9.51860 0.43949 0.157346 0.385870 0.255921
4.28211 1.53661 0.47399 -0.042455 0.124684 0.153347
4.28211 14.51899 0.47399 -0.042455 -0.124684 0.153347
6.15220 2.93914 1.01474 0.127548 0.024138 0.126766
6.15220 13.11646 1.01474 0.127548 -0.024138 0.126766
9.53443 5.58845 2.60075 -0.033766 0.030973 -0.548700
9.53443 10.46715 2.60075 -0.033766 -0.030973 -0.548700
4.30315 2.67785 2.64310 0.033289 0.037744 -0.073528
4.30315 13.37775 2.64310 0.033289 -0.037744 -0.073528
5.25250 8.02780 10.08736 0.110679 0.000000 -0.066327
6.43062 0.00000 8.42028 -0.361198 0.000000 0.337814
0.54078 0.00000 10.01916 0.003882 0.000000 -0.133974
0.86816 2.70520 3.50325 -0.061549 0.030939 -0.148486
0.86816 13.35040 3.50325 -0.061549 -0.030939 -0.148486
5.67734 13.47936 10.27864 -0.023145 0.012328 -0.046996
5.67734 2.57624 10.27864 -0.023145 -0.012328 -0.046996
0.67855 10.56240 10.13118 -0.028207 0.156565 -0.078938
0.67855 5.49320 10.13118 -0.028207 -0.156565 -0.078938
7.57031 2.96802 3.08315 -0.026138 0.050360 0.053928
7.57031 13.08758 3.08315 -0.026138 -0.050360 0.053928
5.50496 0.00000 6.18203 -0.206631 0.000000 -0.008855
1.56094 8.02780 7.09739 0.024882 0.000000 0.145155
0.76409 8.02780 8.50858 0.221450 0.000000 -0.099097
6.86809 10.52236 4.32794 -0.134138 -0.026246 -0.146913
6.86809 5.53324 4.32794 -0.134138 0.026246 -0.146913
7.87455 10.08077 5.45503 0.139913 -0.024141 0.112519
7.87455 5.97483 5.45503 0.139913 0.024141 0.112519
2.44403 13.83300 7.72494 -0.166714 -0.123155 0.131306
2.44403 2.22260 7.72494 -0.166714 0.123155 0.131306
1.11124 14.20136 8.46130 0.094810 -0.194192 0.003027
1.11124 1.85424 8.46130 0.094810 0.194192 0.003027
7.56097 10.18564 8.07883 0.096888 0.084215 -0.025456
7.56097 5.86996 8.07883 0.096888 -0.084215 -0.025456
6.09243 9.85545 8.32809 -0.064955 0.201510 0.135598
6.09243 6.20015 8.32809 -0.064955 -0.201510 0.135598
0.91009 10.05172 5.02358 -0.005954 0.024874 -0.069256
0.91009 6.00388 5.02358 -0.005954 -0.024874 -0.069256
1.24509 11.24672 5.94438 0.128461 0.094654 0.042192
1.24509 4.80888 5.94438 0.128461 -0.094654 0.042192
2.60292 8.02780 3.30831 0.132753 0.000000 -0.047806
3.82072 8.02780 2.27600 0.115898 0.000000 0.120478
5.38671 8.02780 11.05077 -0.076816 0.000000 0.047021
6.13977 8.02780 9.65880 -0.085366 0.000000 0.024555
5.96555 0.00000 7.25153 -0.001040 0.000000 0.022556
0.74569 0.00000 10.96715 -0.120823 0.000000 0.278055
5.63972 0.00000 8.99744 0.298386 0.000000 -0.066268
1.40849 0.00000 9.55764 -0.050566 0.000000 0.044612
1.59170 2.50092 4.12973 0.068880 0.029404 0.022279
1.59170 13.55468 4.12973 0.068880 -0.029404 0.022279
0.77708 1.91134 2.89127 0.080763 -0.030427 -0.057635
0.77708 14.14426 2.89127 0.080763 0.030427 -0.057635
4.77392 13.64204 10.62284 -0.047577 -0.094014 0.045544
4.77392 2.41356 10.62284 -0.047577 0.094014 0.045544
6.09678 14.38430 10.23146 0.142411 -0.011906 0.044128
6.09678 1.67130 10.23146 0.142411 0.011906 0.044128
9.32956 10.37263 10.26307 -0.161351 -0.008649 0.104540
9.32956 5.68297 10.26307 -0.161351 0.008649 0.104540
1.13452 9.67407 10.17810 0.215706 -0.145977 0.107488
1.13452 6.38153 10.17810 0.215706 0.145977 0.107488
7.61844 1.99241 3.12899 0.076244 -0.157137 0.063762
7.61844 14.06319 3.12899 0.076244 0.157137 0.063762
7.08038 3.11512 2.17845 -0.059545 -0.020089 -0.017454
7.08038 12.94048 2.17845 -0.059545 0.020089 -0.017454
6.02487 0.00000 5.24661 0.163183 0.000000 0.079333
4.52877 0.00000 6.05652 -0.025888 0.000000 0.202229
-----------------------------------------------------------------------------------
total drift: 0.013241 0.000000 -0.007715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.3596367348 eV
energy without entropy= -661.2717065666 energy(sigma->0) = -661.31567165
d Force = 0.3920280E-02[ 0.258E-03, 0.758E-02] d Energy = 0.4263165E-02-0.343E-03
d Force = 0.7369187E+02[ 0.738E+02, 0.736E+02] d Ewald = 0.7369190E+02-0.276E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4151837E-01 (-0.2124038E+01)
number of electron 559.9999911 magnetization
augmentation part 34.4866950 magnetization
free energy = -0.652064038921E+03 energy without entropy= -0.651979105983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1546212E+00 (-0.1549380E+00)
number of electron 559.9999914 magnetization
augmentation part 34.7184248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1967
0.1967
free energy = -0.652218660134E+03 energy without entropy= -0.652162855824E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5081914E-01 (-0.1984678E+00)
number of electron 559.9999909 magnetization
augmentation part 34.2650543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
0.8538 0.0774
free energy = -0.652167840995E+03 energy without entropy= -0.652098491681E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3621038E-01 (-0.1243731E+00)
number of electron 559.9999913 magnetization
augmentation part 34.5720604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4639
0.9613 0.3577 0.0727
free energy = -0.652131630618E+03 energy without entropy= -0.652065585053E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1453928E-01 (-0.1727446E-01)
number of electron 559.9999912 magnetization
augmentation part 34.6241043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3952
0.9818 0.4134 0.0739 0.1117
free energy = -0.652117091342E+03 energy without entropy= -0.652039359314E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2568036E-02 (-0.2070463E-01)
number of electron 559.9999913 magnetization
augmentation part 34.4783094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
1.3234 0.9865 0.2837 0.0732 0.0610
free energy = -0.652114523306E+03 energy without entropy= -0.652029414305E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6245936E-02 (-0.1603150E-01)
number of electron 559.9999911 magnetization
augmentation part 34.4668691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
1.8429 0.9763 0.6713 0.2734 0.0734 0.0605
free energy = -0.652108277370E+03 energy without entropy= -0.652021037283E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1946910E-02 (-0.1429933E-02)
number of electron 559.9999912 magnetization
augmentation part 34.4965235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.2740 0.8776 0.8776 0.5075 0.2705 0.0734 0.0605
free energy = -0.652106330460E+03 energy without entropy= -0.652018388797E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.8922955E-04 (-0.1925622E-03)
number of electron 559.9999912 magnetization
augmentation part 34.5048667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.3367 0.9276 0.9276 0.6533 0.4773 0.2709 0.0734 0.0605
free energy = -0.652106241230E+03 energy without entropy= -0.652018503631E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2944738E-04 (-0.2109573E-04)
number of electron 559.9999912 magnetization
augmentation part 34.5048667 magnetization
free energy = -0.652106270678E+03 energy without entropy= -0.652018749464E+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)
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126 -41.6278 127 -39.9749 128 -39.9749 129 -41.7076 130 -43.2702
E-fermi : -2.3257 XC(G=0): -4.1538 alpha+bet : -3.1975
Fermi energy: -2.3256837316
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193481
Edisp (eV): -9.33026
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 108895.49201108515.53039************ -0.00000 -0.00000 290.81657
Hartree117974.94812117902.08225************ 0.00000 -0.00000 254.59716
E(xc) -2502.38738 -2504.49395 -2501.32196 -0.00000 0.00000 1.04483
Local ************************219689.00078 0.00000 -0.00000 -535.42500
n-local -661.72332 -666.49947 -675.33607 -0.00000 0.00000 -4.61572
augment 148.87134 159.11989 159.64076 -0.00000 -0.00000 -0.64234
Kinetic 10146.28014 10291.25740 10252.85080 0.00000 -0.00000 -7.53567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.05127 -10.40792 -7.81930 -0.00000 -0.00000 -0.05406
-------------------------------------------------------------------------------------
Total 9.44772 12.25424 0.03104 0.00000 0.00000 -1.81422
in kB 4.10827 5.32867 0.01350 0.00000 0.00000 -0.78890
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
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length of vectors
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0.126E+02 0.279E+02 -.905E+03 0.572E+01 -.572E+02 0.903E+03 -.185E+02 0.293E+02 0.143E+01 0.161E-01 -.245E-02 0.152E-01
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0.833E+02 0.112E-11 -.222E+03 -.685E+02 -.496E-12 0.230E+03 -.148E+02 0.000E+00 -.773E+01 -.261E-02 -.549E-12 0.229E-01
0.260E+02 -.111E-12 -.114E+02 -.266E+02 -.311E-13 0.518E+01 0.583E+00 0.000E+00 0.617E+01 -.125E-03 -.508E-13 0.510E-02
0.863E+02 0.126E-12 -.145E+03 -.939E+02 -.356E-13 0.148E+03 0.754E+01 0.000E+00 -.319E+01 0.188E-02 -.460E-13 0.404E-02
0.339E+02 0.350E+02 0.600E+02 -.377E+02 -.370E+02 -.640E+02 0.383E+01 0.199E+01 0.398E+01 -.944E-03 -.184E-02 -.428E-05
0.339E+02 -.350E+02 0.600E+02 -.377E+02 0.370E+02 -.640E+02 0.383E+01 -.199E+01 0.398E+01 -.944E-03 0.184E-02 -.428E-05
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-.279E+02 -.799E+02 -.500E+02 0.309E+02 0.866E+02 0.538E+02 -.292E+01 -.672E+01 -.374E+01 -.784E-03 0.119E-02 0.131E-02
-.428E+02 -.254E+02 -.493E+02 0.457E+02 0.263E+02 0.445E+02 -.299E+01 -.989E+00 0.482E+01 0.117E-02 -.725E-03 0.275E-02
-.428E+02 0.254E+02 -.493E+02 0.457E+02 -.263E+02 0.445E+02 -.299E+01 0.989E+00 0.482E+01 0.117E-02 0.725E-03 0.275E-02
0.263E+02 -.433E+02 -.114E+03 -.324E+02 0.473E+02 0.113E+03 0.614E+01 -.419E+01 0.114E+01 -.628E-03 -.435E-03 0.345E-02
0.263E+02 0.433E+02 -.114E+03 -.324E+02 -.473E+02 0.113E+03 0.614E+01 0.419E+01 0.114E+01 -.628E-03 0.435E-03 0.345E-02
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0.242E+02 0.474E+02 -.950E+02 -.297E+02 -.520E+02 0.928E+02 0.541E+01 0.474E+01 0.232E+01 -.111E-02 -.149E-03 0.312E-02
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-.301E+01 -.789E+02 0.105E+02 0.417E+01 0.866E+02 -.116E+02 -.114E+01 -.764E+01 0.109E+01 -.603E-03 0.889E-03 0.768E-03
-.292E+02 -.177E+02 -.799E+02 0.336E+02 0.198E+02 0.867E+02 -.430E+01 -.207E+01 -.689E+01 0.645E-03 -.101E-02 0.260E-02
-.292E+02 0.177E+02 -.799E+02 0.336E+02 -.198E+02 0.867E+02 -.430E+01 0.207E+01 -.689E+01 0.645E-03 0.101E-02 0.260E-02
0.171E+02 0.215E-12 0.480E+00 -.193E+02 -.649E-14 0.713E+01 0.238E+01 0.000E+00 -.763E+01 0.705E-03 0.163E-13 0.188E-03
-.823E+02 -.393E-12 0.121E+03 0.905E+02 -.998E-15 -.122E+03 -.816E+01 0.000E+00 0.111E+01 0.126E-02 0.181E-13 0.907E-03
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0.128E+02 0.216E-12 -.826E+02 -.122E+02 -.177E-12 0.837E+02 -.644E+00 0.000E+00 -.113E+01 -.217E-03 0.871E-14 0.494E-02
-.202E+02 0.885E-14 -.230E+03 0.216E+02 -.169E-13 0.238E+03 -.155E+01 0.000E+00 -.829E+01 -.196E-02 0.183E-13 0.114E-02
0.805E+02 -.301E-13 -.175E+03 -.870E+02 -.248E-12 0.180E+03 0.652E+01 0.000E+00 -.474E+01 0.281E-02 0.747E-13 0.309E-02
-.855E+02 0.726E-13 -.106E+03 0.927E+02 -.219E-13 0.102E+03 -.712E+01 0.000E+00 0.392E+01 -.479E-03 0.510E-13 0.309E-02
-.602E+02 0.218E+02 -.757E+01 0.662E+02 -.233E+02 0.127E+02 -.597E+01 0.154E+01 -.518E+01 -.156E-03 -.239E-03 0.762E-03
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0.487E+01 0.577E+02 0.130E+03 -.550E+01 -.632E+02 -.134E+03 0.713E+00 0.551E+01 0.446E+01 -.805E-03 -.611E-03 0.480E-03
0.487E+01 -.577E+02 0.130E+03 -.550E+01 0.632E+02 -.134E+03 0.713E+00 -.551E+01 0.446E+01 -.805E-03 0.611E-03 0.480E-03
0.806E+02 -.150E+02 -.176E+03 -.881E+02 0.162E+02 0.179E+03 0.748E+01 -.119E+01 -.283E+01 0.158E-02 0.263E-03 0.129E-02
0.806E+02 0.150E+02 -.176E+03 -.881E+02 -.162E+02 0.179E+03 0.748E+01 0.119E+01 -.283E+01 0.158E-02 -.263E-03 0.129E-02
-.269E+02 -.684E+02 -.151E+03 0.302E+02 0.751E+02 0.151E+03 -.326E+01 -.672E+01 0.349E+00 0.106E-02 0.894E-03 0.202E-02
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0.801E+02 0.205E+02 -.160E+03 -.880E+02 -.220E+02 0.161E+03 0.787E+01 0.148E+01 -.113E+01 0.908E-03 -.104E-02 0.150E-02
0.801E+02 -.205E+02 -.160E+03 -.880E+02 0.220E+02 0.161E+03 0.787E+01 -.148E+01 -.113E+01 0.908E-03 0.104E-02 0.150E-02
-.309E+02 0.690E+02 -.156E+03 0.345E+02 -.754E+02 0.156E+03 -.343E+01 0.636E+01 -.399E+00 0.159E-02 -.214E-02 0.148E-02
-.309E+02 -.690E+02 -.156E+03 0.345E+02 0.754E+02 0.156E+03 -.343E+01 -.636E+01 -.399E+00 0.159E-02 0.214E-02 0.148E-02
-.144E+02 0.884E+02 0.760E+02 0.149E+02 -.967E+02 -.756E+02 -.476E+00 0.809E+01 -.332E+00 0.704E-03 0.146E-03 0.188E-02
-.144E+02 -.884E+02 0.760E+02 0.149E+02 0.967E+02 -.756E+02 -.476E+00 -.809E+01 -.332E+00 0.704E-03 -.146E-03 0.188E-02
0.629E+01 -.359E+01 0.139E+03 -.900E+01 0.455E+01 -.145E+03 0.263E+01 -.993E+00 0.517E+01 0.160E-02 0.124E-02 0.285E-02
0.629E+01 0.359E+01 0.139E+03 -.900E+01 -.455E+01 -.145E+03 0.263E+01 0.993E+00 0.517E+01 0.160E-02 -.124E-02 0.285E-02
-.139E+02 0.326E-12 0.368E+02 0.162E+02 -.376E-13 -.405E+02 -.214E+01 0.000E+00 0.382E+01 0.636E-03 -.157E-12 0.146E-02
0.832E+02 0.138E-12 -.279E+02 -.914E+02 -.560E-13 0.271E+02 0.806E+01 0.000E+00 0.103E+01 0.943E-03 -.105E-12 0.289E-02
-----------------------------------------------------------------------------------------------
0.832E+00 0.847E-11 -.261E+03 0.213E-12 -.321E-12 -.172E-11 -.717E+00 0.000E+00 0.260E+03 -.992E-01 0.736E-11 0.108E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.09645 8.02780 2.42882 -0.013069 0.000000 -0.113091
4.82839 8.02780 5.10597 0.050183 0.000000 0.058149
5.52582 12.92147 4.78937 -0.047380 0.036256 -0.056591
5.52582 3.13413 4.78937 -0.047380 -0.036256 -0.056591
0.19020 0.00000 5.05654 0.059645 0.000000 -0.035930
3.68476 0.00000 2.55632 0.015869 0.000000 -0.172444
2.78734 5.11664 2.61506 -0.029611 -0.025614 -0.098680
2.78734 10.93896 2.61506 -0.029611 0.025614 -0.098680
9.02032 11.93283 3.75931 0.065368 -0.001097 0.211550
9.02032 4.12277 3.75931 0.065368 0.001097 0.211550
1.18483 11.80661 8.64491 -0.067536 0.041173 -0.255800
1.18483 4.24899 8.64491 -0.067536 -0.041173 -0.255800
8.32045 0.00000 8.90957 -0.191695 0.000000 -0.063649
3.49997 8.02780 8.89755 -0.036272 0.000000 0.031941
6.01472 12.31171 8.67583 -0.008273 0.031199 -0.248808
6.01472 3.74389 8.67583 -0.008273 -0.031199 -0.248808
8.46431 13.39525 7.14835 0.045178 0.042906 0.351249
8.46431 2.66035 7.14835 0.045178 -0.042906 0.351249
3.73306 10.71721 7.17938 0.120418 -0.109850 0.131320
3.73306 5.33839 7.17938 0.120418 0.109850 0.131320
9.46897 5.36019 1.03264 -0.080862 0.039463 -0.300324
9.46897 10.69541 1.03264 -0.080862 -0.039463 -0.300324
4.67331 2.78130 1.16957 -0.004343 -0.033324 -0.272738
4.67331 13.27430 1.16957 -0.004343 0.033324 -0.272738
1.53833 8.02780 5.19338 0.022431 0.000000 0.146330
7.66793 8.02780 7.05943 0.093519 0.000000 0.184603
2.79829 14.23318 5.91962 -0.021320 -0.045305 0.143337
2.79829 1.82242 5.91962 -0.021320 0.045305 0.143337
6.87609 0.00000 3.77416 -0.004193 0.000000 0.004288
0.67960 0.00000 2.14891 -0.076230 0.000000 0.151492
5.71309 6.07814 3.02627 -0.050317 0.035378 0.037838
5.71309 9.97746 3.02627 -0.050317 -0.035378 0.037838
4.30384 11.91028 7.89052 0.085082 0.135785 -0.000584
4.30384 4.14532 7.89052 0.085082 -0.135785 -0.000584
9.03672 12.18262 7.83246 0.091023 -0.293402 -0.002848
9.03672 3.87298 7.83246 0.091023 0.293402 -0.002848
7.00268 13.41944 7.46336 0.170737 -0.082461 -0.202192
7.00268 2.63616 7.46336 0.170737 0.082461 -0.202192
9.10112 14.57866 7.86016 -0.140585 0.169080 -0.050024
9.10112 1.47694 7.86016 -0.140585 -0.169080 -0.050024
4.35702 9.50141 7.83988 -0.062415 -0.121053 -0.023972
4.35702 6.55419 7.83988 -0.062415 0.121053 -0.023972
2.27601 10.69154 7.52240 -0.101831 0.188057 -0.096310
2.27601 5.36406 7.52240 -0.101831 -0.188057 -0.096310
8.72094 13.46890 5.73641 0.006323 -0.026875 0.044274
8.72094 2.58670 5.73641 0.006323 0.026875 0.044274
3.96687 10.70764 5.75638 -0.022195 0.152322 0.240990
3.96687 5.34796 5.75638 -0.022195 -0.152322 0.240990
1.66369 8.02780 8.12596 -0.192082 0.000000 -0.105349
7.54217 10.88972 5.02411 0.092591 -0.021222 -0.047550
7.54217 5.16588 5.02411 0.092591 0.021222 -0.047550
1.92873 13.64671 8.62852 0.048820 0.268121 0.001929
1.92873 2.40889 8.62852 0.048820 -0.268121 0.001929
6.80440 10.48706 8.64693 -0.143059 -0.305528 -0.007352
6.80440 5.56854 8.64693 -0.143059 0.305528 -0.007352
0.75444 11.01957 5.13489 0.021440 -0.038425 -0.071776
0.75444 5.03603 5.13489 0.021440 0.038425 -0.071776
2.84844 8.02780 2.36039 -0.027669 0.000000 -0.163641
4.01820 3.95229 0.56114 -0.069797 0.065873 0.041893
4.01820 12.10331 0.56114 -0.069797 -0.065873 0.041893
8.70952 4.12179 0.78484 0.080949 0.077048 0.222971
8.70952 11.93381 0.78484 0.080949 -0.077048 0.222971
1.24651 5.21286 0.54275 -0.015430 0.095034 0.034954
1.24651 10.84274 0.54275 -0.015430 -0.095034 0.034954
8.80711 6.53052 0.43520 0.025347 -0.159597 0.111274
8.80711 9.52508 0.43520 0.025347 0.159597 0.111274
4.28439 1.54086 0.46669 -0.068145 0.054165 0.108754
4.28439 14.51474 0.46669 -0.068145 -0.054165 0.108754
6.15297 2.94019 1.01608 0.111850 0.025653 0.114622
6.15297 13.11541 1.01608 0.111850 -0.025653 0.114622
9.53683 5.59435 2.59052 -0.086927 -0.020873 -0.453107
9.53683 10.46125 2.59052 -0.086927 0.020873 -0.453107
4.29798 2.67873 2.63776 0.041603 0.048293 -0.151369
4.29798 13.37687 2.63776 0.041603 -0.048293 -0.151369
5.24954 8.02780 10.08712 0.044528 0.000000 -0.025518
6.42315 0.00000 8.42923 -0.090418 0.000000 0.195397
0.53568 0.00000 10.02314 -0.030316 0.000000 0.001436
0.86958 2.70806 3.49954 0.043743 -0.087189 -0.125373
0.86958 13.34754 3.49954 0.043743 0.087189 -0.125373
5.68515 13.47410 10.28408 -0.092953 -0.009518 -0.036651
5.68515 2.58150 10.28408 -0.092953 0.009518 -0.036651
0.68257 10.56989 10.13435 -0.074052 -0.030127 -0.029940
0.68257 5.48571 10.13435 -0.074052 0.030127 -0.029940
7.56840 2.96694 3.08772 -0.016514 -0.034188 0.034085
7.56840 13.08866 3.08772 -0.016514 0.034188 0.034085
5.50280 0.00000 6.18568 -0.117805 0.000000 0.012769
1.55778 8.02780 7.10021 0.003486 0.000000 -0.007309
0.76433 8.02780 8.50581 0.040566 0.000000 -0.029524
6.86881 10.51948 4.32807 -0.027411 0.050651 -0.032437
6.86881 5.53612 4.32807 -0.027411 -0.050651 -0.032437
7.88126 10.08428 5.45806 0.128602 0.035064 0.086705
7.88126 5.97132 5.45806 0.128602 -0.035064 0.086705
2.44092 13.82775 7.73240 -0.124171 -0.099941 0.046916
2.44092 2.22785 7.73240 -0.124171 0.099941 0.046916
1.11101 14.19693 8.47042 0.069805 -0.167254 -0.019592
1.11101 1.85867 8.47042 0.069805 0.167254 -0.019592
7.55813 10.18906 8.08270 0.022557 0.100253 0.019772
7.55813 5.86654 8.08270 0.022557 -0.100253 0.019772
6.08682 9.86287 8.33642 -0.063137 0.173604 0.120113
6.08682 6.19273 8.33642 -0.063137 -0.173604 0.120113
0.91164 10.05010 5.01865 0.006617 -0.035394 -0.066929
0.91164 6.00550 5.01865 0.006617 0.035394 -0.066929
1.25070 11.24841 5.93740 0.054354 0.046670 -0.085384
1.25070 4.80719 5.93740 0.054354 -0.046670 -0.085384
2.60574 8.02780 3.30802 0.112377 0.000000 -0.019636
3.82205 8.02780 2.27474 0.021804 0.000000 0.121254
5.37893 8.02780 11.05188 -0.062651 0.000000 0.005158
6.13534 8.02780 9.65846 -0.027419 0.000000 0.017312
5.96106 0.00000 7.25276 -0.029999 0.000000 0.011898
0.73390 0.00000 10.97524 -0.127858 0.000000 0.144729
5.63923 0.00000 9.00628 0.083236 0.000000 0.070838
1.40367 0.00000 9.56432 -0.002951 0.000000 0.040987
1.59433 2.50330 4.12856 -0.017284 0.070953 -0.037475
1.59433 13.55230 4.12856 -0.017284 -0.070953 -0.037475
0.78201 1.90841 2.89078 0.066895 0.040154 -0.024499
0.78201 14.14719 2.89078 0.066895 -0.040154 -0.024499
4.77603 13.63162 10.62035 0.028822 -0.079026 0.027791
4.77603 2.42398 10.62035 0.028822 0.079026 0.027791
6.10302 14.37918 10.23600 0.126956 0.006155 0.052157
6.10302 1.67642 10.23600 0.126956 -0.006155 0.052157
9.33115 10.37770 10.26472 -0.042422 0.006592 0.090816
9.33115 5.67790 10.26472 -0.042422 -0.006592 0.090816
1.14263 9.67791 10.18146 0.137220 -0.010889 0.104582
1.14263 6.37769 10.18146 0.137220 0.010889 0.104582
7.62683 1.99021 3.13079 0.064228 -0.083859 0.063657
7.62683 14.06539 3.13079 0.064228 0.083859 0.063657
7.07804 3.11087 2.18278 -0.069595 -0.013135 -0.026117
7.07804 12.94473 2.18278 -0.069595 0.013135 -0.026117
6.02139 0.00000 5.24732 0.178553 0.000000 0.098299
4.52835 0.00000 6.06184 -0.113499 0.000000 0.200955
-----------------------------------------------------------------------------------
total drift: 0.016263 0.000000 -0.004422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.4365311237 eV
energy without entropy= -661.3490099099 energy(sigma->0) = -661.39277052
d Force = 0.7661368E-01[ 0.592E-01, 0.940E-01] d Energy = 0.7689439E-01-0.281E-03
d Force = 0.1267760E+03[ 0.127E+03, 0.127E+03] d Ewald = 0.1267762E+03-0.128E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.076894 1 .order -0.076614 -0.093985 -0.059243
(g-gl).g = 0.369E+00 g.g = 0.383E+00 gl.gl = 0.519E+00
g(Force) = 0.383E+00 g(Stress)= 0.000E+00 ortho = 0.266E-02
gamma = 0.71165
trial = 0.24426
opt step = 0.66077 (harmonic = 0.66077) maximal distance =0.04363838
next E = -661.486761 (d E = -0.12712)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6185702E-01 (-0.6175977E+01)
number of electron 559.9999909 magnetization
augmentation part 34.4830482 magnetization
free energy = -0.652044384206E+03 energy without entropy= -0.651963601443E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3644693E+00 (-0.4008961E+00)
number of electron 559.9999912 magnetization
augmentation part 34.7997990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2983
0.2983
free energy = -0.652408853496E+03 energy without entropy= -0.652366041163E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4471543E-01 (-0.5002211E+00)
number of electron 559.9999906 magnetization
augmentation part 34.1911180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4887
0.8708 0.1066
free energy = -0.652364138066E+03 energy without entropy= -0.652319411174E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1067633E+00 (-0.2764758E+00)
number of electron 559.9999914 magnetization
augmentation part 34.4680876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3626
0.8880 0.1287 0.0710
free energy = -0.652257374776E+03 energy without entropy= -0.652204089779E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4848912E-01 (-0.8275833E-01)
number of electron 559.9999910 magnetization
augmentation part 34.6741952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4511
1.0212 0.6111 0.0993 0.0729
free energy = -0.652208885660E+03 energy without entropy= -0.652148216809E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3261634E-01 (-0.2829574E-01)
number of electron 559.9999911 magnetization
augmentation part 34.5065034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5865
1.4476 0.9685 0.3452 0.0997 0.0716
free energy = -0.652176269317E+03 energy without entropy= -0.652090107745E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4946836E-02 (-0.3130573E-01)
number of electron 559.9999908 magnetization
augmentation part 34.4410134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
1.7985 1.0013 0.6098 0.2831 0.1004 0.0713
free energy = -0.652181216153E+03 energy without entropy= -0.652101338078E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1263558E-01 (-0.8484816E-02)
number of electron 559.9999909 magnetization
augmentation part 34.5354559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.1600 0.9300 0.8044 0.4629 0.2761 0.1004 0.0713
free energy = -0.652168580573E+03 energy without entropy= -0.652083448886E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1356060E-03 (-0.5401921E-03)
number of electron 559.9999910 magnetization
augmentation part 34.5232393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.3504 0.9319 0.9319 0.6606 0.4586 0.2824 0.0713 0.1004
free energy = -0.652168444967E+03 energy without entropy= -0.652081636584E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.7877660E-04 (-0.7736894E-04)
number of electron 559.9999910 magnetization
augmentation part 34.5232393 magnetization
free energy = -0.652168366190E+03 energy without entropy= -0.652081672992E+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)
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E-fermi : -2.3360 XC(G=0): -4.1519 alpha+bet : -3.1975
Fermi energy: -2.3359711976
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1193468
Edisp (eV): -9.31841
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 108657.25644108283.00504************ -0.00000 0.00000 296.77004
Hartree117748.97054117660.33827************ -0.00000 -0.00000 255.86139
E(xc) -2502.45173 -2504.56782 -2501.46702 0.00000 -0.00000 1.05543
Local ************************219178.55479 -0.00000 0.00000 -542.93150
n-local -661.97064 -664.92621 -675.29533 0.00000 0.00000 -3.93795
augment 148.89673 159.09820 159.78649 0.00000 -0.00000 -0.57304
Kinetic 10146.20042 10288.87115 10255.74061 -0.00000 -0.00000 -8.40628
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -10.05142 -10.36963 -7.79067 0.00000 0.00000 -0.04684
-------------------------------------------------------------------------------------
Total 8.13726 13.57228 -0.64162 0.00000 0.00000 -2.20875
in kB 3.53843 5.90181 -0.27900 0.00000 0.00000 -0.96046
external pressure = 3.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 700.00
volume of cell : 3684.50
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.101E+01 -.172E-10 -.251E+03 0.145E-11 -.956E-13 -.391E-12 0.106E+01 0.000E+00 0.257E+03 -.294E-01 -.307E-11 -.574E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.07323 8.02780 2.41676 0.032264 0.000000 -0.134097
4.84028 8.02780 5.11215 0.022186 0.000000 0.071736
5.52288 12.91962 4.78420 -0.063530 0.039772 -0.059022
5.52288 3.13598 4.78420 -0.063530 -0.039772 -0.059022
0.20450 0.00000 5.05618 0.043164 0.000000 -0.012974
3.68198 0.00000 2.54639 0.027465 0.000000 -0.183424
2.78523 5.12335 2.60809 -0.044162 -0.036256 -0.106267
2.78523 10.93225 2.60809 -0.044162 0.036256 -0.106267
9.02159 11.93237 3.74642 0.111103 -0.107854 0.206673
9.02159 4.12323 3.74642 0.111103 0.107854 0.206673
1.18279 11.80128 8.64671 -0.059588 0.011353 -0.366289
1.18279 4.25432 8.64671 -0.059588 -0.011353 -0.366289
8.31931 0.00000 8.91155 -0.253249 0.000000 -0.104406
3.49092 8.02780 8.90469 -0.073532 0.000000 0.012348
6.01624 12.31616 8.67422 -0.004778 0.135040 -0.338191
6.01624 3.73944 8.67422 -0.004778 -0.135040 -0.338191
8.46599 13.39858 7.14407 0.135278 -0.186367 0.343763
8.46599 2.65702 7.14407 0.135278 0.186367 0.343763
3.73756 10.71658 7.18375 -0.329098 0.004576 -0.357040
3.73756 5.33902 7.18375 -0.329098 -0.004576 -0.357040
9.45985 5.36354 1.01949 0.323649 -0.286846 -0.046462
9.45985 10.69206 1.01949 0.323649 0.286846 -0.046462
4.67079 2.78563 1.15743 0.088071 0.016322 0.045657
4.67079 13.26997 1.15743 0.088071 -0.016322 0.045657
1.53936 8.02780 5.19189 0.042974 0.000000 0.108605
7.67865 8.02780 7.08694 0.076286 0.000000 0.200374
2.79507 14.23059 5.92922 -0.009748 -0.040683 0.111607
2.79507 1.82501 5.92922 -0.009748 0.040683 0.111607
6.87402 0.00000 3.78660 0.002631 0.000000 -0.015425
0.67080 0.00000 2.15192 -0.063911 0.000000 0.137200
5.71469 6.07403 3.03311 -0.039200 0.032377 0.039724
5.71469 9.98157 3.03311 -0.039200 -0.032377 0.039724
4.29762 11.90390 7.89808 0.290594 0.388611 0.181639
4.29762 4.15170 7.89808 0.290594 -0.388611 0.181639
9.03267 12.18239 7.83538 0.046948 -0.194390 -0.032337
9.03267 3.87321 7.83538 0.046948 0.194390 -0.032337
7.00277 13.42045 7.44253 0.035341 -0.102370 -0.101381
7.00277 2.63515 7.44253 0.035341 0.102370 -0.101381
9.09747 14.57819 7.86012 -0.109449 0.277114 0.035780
9.09747 1.47741 7.86012 -0.109449 -0.277114 0.035780
4.34836 9.50445 7.83807 0.111045 -0.449867 0.159341
4.34836 6.55115 7.83807 0.111045 0.449867 0.159341
2.27429 10.69514 7.50900 -0.091808 0.186426 -0.015556
2.27429 5.36046 7.50900 -0.091808 -0.186426 -0.015556
8.73787 13.47013 5.73589 0.014614 -0.013032 0.000157
8.73787 2.58547 5.73589 0.014614 0.013032 0.000157
3.97186 10.71501 5.75800 0.040133 0.120313 0.362627
3.97186 5.34059 5.75800 0.040133 -0.120313 0.362627
1.65531 8.02780 8.11975 0.193835 0.000000 0.070477
7.55023 10.89672 5.02881 -0.083137 -0.249632 -0.211173
7.55023 5.15888 5.02881 -0.083137 0.249632 -0.211173
1.92622 13.63697 8.63322 0.019198 0.239311 0.207700
1.92622 2.41863 8.63322 0.019198 -0.239311 0.207700
6.79659 10.49958 8.65253 0.014424 -0.389686 -0.067864
6.79659 5.55602 8.65253 0.014424 0.389686 -0.067864
0.75393 11.01384 5.12486 0.133848 0.161357 0.131738
0.75393 5.04176 5.12486 0.133848 -0.161357 0.131738
2.84745 8.02780 2.35910 0.167528 0.000000 -0.209848
4.02319 3.95911 0.55024 -0.096689 0.126445 0.005302
4.02319 12.09649 0.55024 -0.096689 -0.126445 0.005302
8.71499 4.11486 0.78183 0.022960 0.009040 0.211568
8.71499 11.94074 0.78183 0.022960 -0.009040 0.211568
1.24081 5.21549 0.53075 -0.065507 0.096021 -0.021931
1.24081 10.84011 0.53075 -0.065507 -0.096021 -0.021931
8.79564 6.51947 0.42790 -0.218652 0.248720 -0.145918
8.79564 9.53613 0.42790 -0.218652 -0.248720 -0.145918
4.28828 1.54812 0.45424 -0.114421 -0.078836 0.018253
4.28828 14.50748 0.45424 -0.114421 0.078836 0.018253
6.15427 2.94200 1.01835 0.091048 0.026697 0.082666
6.15427 13.11360 1.01835 0.091048 -0.026697 0.082666
9.54091 5.60441 2.57308 -0.176141 -0.105489 -0.294816
9.54091 10.45119 2.57308 -0.176141 0.105489 -0.294816
4.28915 2.68024 2.62866 0.057361 0.066981 -0.283839
4.28915 13.37536 2.62866 0.057361 -0.066981 -0.283839
5.24450 8.02780 10.08671 -0.068749 0.000000 0.045362
6.41042 0.00000 8.44450 0.386610 0.000000 -0.065711
0.52699 0.00000 10.02993 -0.093194 0.000000 0.229633
0.87202 2.71294 3.49322 0.219347 -0.288996 -0.086720
0.87202 13.34266 3.49322 0.219347 0.288996 -0.086720
5.69847 13.46514 10.29337 -0.222037 -0.047926 -0.020174
5.69847 2.59046 10.29337 -0.222037 0.047926 -0.020174
0.68942 10.58267 10.13974 -0.159178 -0.330562 0.053805
0.68942 5.47293 10.13974 -0.159178 0.330562 0.053805
7.56514 2.96509 3.09550 0.005497 -0.186933 0.000342
7.56514 13.09051 3.09550 0.005497 0.186933 0.000342
5.49911 0.00000 6.19190 0.033475 0.000000 0.051730
1.55239 8.02780 7.10502 -0.035026 0.000000 -0.291532
0.76473 8.02780 8.50108 -0.280547 0.000000 0.099158
6.87003 10.51456 4.32830 0.140387 0.177173 0.147029
6.87003 5.54104 4.32830 0.140387 -0.177173 0.147029
7.89271 10.09027 5.46324 0.109164 0.134838 0.042618
7.89271 5.96533 5.46324 0.109164 -0.134838 0.042618
2.43561 13.81880 7.74514 -0.046025 -0.057325 -0.106595
2.43561 2.23680 7.74514 -0.046025 0.057325 -0.106595
1.11062 14.18938 8.48597 0.029588 -0.122339 -0.056596
1.11062 1.86622 8.48597 0.029588 0.122339 -0.056596
7.55328 10.19489 8.08930 -0.101645 0.128027 0.095043
7.55328 5.86071 8.08930 -0.101645 -0.128027 0.095043
6.07725 9.87554 8.35063 -0.059078 0.126819 0.095191
6.07725 6.18006 8.35063 -0.059078 -0.126819 0.095191
0.91430 10.04733 5.01026 0.029033 -0.139126 -0.063114
0.91430 6.00827 5.01026 0.029033 0.139126 -0.063114
1.26028 11.25128 5.92550 -0.073432 -0.037236 -0.296598
1.26028 4.80432 5.92550 -0.073432 0.037236 -0.296598
2.61055 8.02780 3.30752 0.077943 0.000000 0.027794
3.82432 8.02780 2.27259 -0.135839 0.000000 0.122647
5.36567 8.02780 11.05378 -0.038598 0.000000 -0.067174
6.12777 8.02780 9.65787 0.074336 0.000000 0.003766
5.95341 0.00000 7.25485 -0.078461 0.000000 -0.009676
0.71380 0.00000 10.98905 -0.135893 0.000000 -0.081451
5.63838 0.00000 9.02135 -0.299936 0.000000 0.325267
1.39545 0.00000 9.57570 0.079105 0.000000 0.034303
1.59882 2.50735 4.12656 -0.160164 0.140638 -0.137001
1.59882 13.54825 4.12656 -0.160164 -0.140638 -0.137001
0.79042 1.90341 2.88993 0.042232 0.161935 0.030737
0.79042 14.15219 2.88993 0.042232 -0.161935 0.030737
4.77962 13.61385 10.61609 0.167483 -0.052803 -0.001728
4.77962 2.44175 10.61609 0.167483 0.052803 -0.001728
6.11366 14.37045 10.24374 0.101009 0.038813 0.065160
6.11366 1.68515 10.24374 0.101009 -0.038813 0.065160
9.33387 10.38634 10.26754 0.155180 0.032879 0.069269
9.33387 5.66926 10.26754 0.155180 -0.032879 0.069269
1.15646 9.68445 10.18719 0.015766 0.195369 0.100629
1.15646 6.37115 10.18719 0.015766 -0.195369 0.100629
7.64113 1.98647 3.13386 0.039856 0.050092 0.064011
7.64113 14.06913 3.13386 0.039856 -0.050092 0.064011
7.07404 3.10363 2.19015 -0.084251 -0.001853 -0.037433
7.07404 12.95197 2.19015 -0.084251 0.001853 -0.037433
6.01546 0.00000 5.24853 0.205855 0.000000 0.128753
4.52762 0.00000 6.07091 -0.265597 0.000000 0.198599
-----------------------------------------------------------------------------------
total drift: 0.015842 -0.000000 0.008626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -661.4867771282 eV
energy without entropy= -661.4000839299 energy(sigma->0) = -661.44343053
d Force = 0.4979347E-01[-0.143E-02, 0.101E+00] d Energy = 0.5024600E-01-0.453E-03
d Force = 0.2171261E+03[ 0.218E+03, 0.217E+03] d Ewald = 0.2171268E+03-0.700E-03
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--------------------------------------- Iteration 39( 1) ---------------------------------------
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eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3925496E-01 (-0.2664717E+01)
number of electron 559.9999889 magnetization
augmentation part 34.5180358 magnetization
free energy = -0.652207699931E+03 energy without entropy= -0.652122481498E+03
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--------------------------------------- Iteration 39( 2) ---------------------------------------
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eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1585613E+00 (-0.1775741E+00)
number of electron 559.9999893 magnetization
augmentation part 34.5614721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1770
0.1770
free energy = -0.652366261276E+03 energy without entropy= -0.652289955224E+03
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--------------------------------------- Iteration 39( 3) ---------------------------------------
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eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5202998E-01 (-0.2033344E+00)
number of electron 559.9999886 magnetization
augmentation part 34.5133154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4673
0.8506 0.0839
free energy = -0.652314231292E+03 energy without entropy= -0.652234227254E+03
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--------------------------------------- Iteration 39( 4) ---------------------------------------
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eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3970553E-01 (-0.6932935E-01)
number of electron 559.9999890 magnetization
augmentation part 34.5179410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4866
0.9023 0.4760 0.0815
free energy = -0.652274525765E+03 energy without entropy= -0.652202390374E+03
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--------------------------------------- Iteration 39( 5) ---------------------------------------
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eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.7686436E-02 (-0.1150763E-01)
number of electron 559.9999889 magnetization
augmentation part 34.5746680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4943
0.8642 0.8642 0.0815 0.1673
free energy = -0.652266839329E+03 energy without entropy= -0.652181660094E+03
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--------------------------------------- Iteration 39( 6) ---------------------------------------
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eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2050055E-01 (-0.2417341E-01)
number of electron 559.9999889 magnetization
augmentation part 34.3397729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5280
1.3572 0.8896 0.2543 0.0814 0.0575
free energy = -0.652287339878E+03 energy without entropy= -0.652206018631E+03
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--------------------------------------- Iteration 39( 7) ---------------------------------------
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eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2403797E-01 (-0.1079055E-01)
number of electron 559.9999889 magnetization
augmentation part 34.4921918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6240
1.8642 0.8868 0.6145 0.2357 0.0815 0.0614
free energy = -0.652263301908E+03 energy without entropy= -0.652177467310E+03
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--------------------------------------- Iteration 39( 8) ---------------------------------------
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eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6928964E-04 (-0.9738770E-03)
number of electron 559.9999889 magnetization
augmentation part 34.4906716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
2.2070 0.8661 0.8661 0.4812 0.2336 0.0815 0.0610
free energy = -0.652263232618E+03 energy without entropy= -0.652176186810E+03
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--------------------------------------- Iteration 39( 9) ---------------------------------------
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eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4797187E-03 (-0.1523092E-03)
number of electron 559.9999889 magnetization
augmentation part 34.5149791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
2.3415 0.9745 0.9745 0.6038 0.4602 0.2335 0.0815 0.0610
free energy = -0.652262752899E+03 energy without entropy= -0.652175912743E+03
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--------------------------------------- Iteration 39( 10) ---------------------------------------