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 2023.04.17 11:50:12
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 = M6_001_two layer_fix 1_0.02_D2_accurate_750_321_e5
PREC = Accurate
ENCUT = 750
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
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 = 1.36 1.02 0.73 0.32
NPAR = 32
POTCAR: PAW_PBE Mg 13Apr2007
POTCAR: PAW_PBE S 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 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 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 Mg 13Apr2007 :
energy of atom 1 EATOM= -23.0369
kinetic energy error for atom= 0.0000 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0006 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0059 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0002 (will be added to EATOM!!)
POSCAR: M6_001_two layer_fix 1_0.02_D2_accurate_
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 0.000 0.000 0.588- 25 2.05 26 2.05 31 2.07 32 2.07 33 2.07 34 2.07
2 0.500 0.500 0.588- 27 2.05 28 2.05 29 2.07 30 2.07 35 2.07 36 2.07
3 0.939 0.900 0.818- 47 2.06 48 2.06 43 2.06 44 2.06 37 2.12 38 2.12
4 0.439 0.400 0.818- 45 2.06 46 2.06 41 2.06 42 2.06 39 2.12 40 2.12
5 0.447 0.821 0.702- 13 1.48 21 1.49 11 1.50 17 1.50
6 0.553 0.179 0.475- 14 1.48 22 1.49 12 1.50 18 1.50
7 0.947 0.321 0.702- 15 1.48 23 1.49 9 1.50 19 1.50
8 0.053 0.679 0.475- 16 1.48 24 1.49 10 1.50 20 1.50
9 0.094 0.219 0.713- 7 1.50
10 0.906 0.781 0.463- 8 1.50
11 0.594 0.719 0.713- 5 1.50
12 0.406 0.281 0.463- 6 1.50
13 0.441 0.924 0.743- 5 1.48
14 0.559 0.076 0.434- 6 1.48
15 0.941 0.424 0.743- 7 1.48
16 0.059 0.576 0.434- 8 1.48
17 0.491 0.886 0.651- 5 1.50
18 0.509 0.114 0.526- 6 1.50
19 0.991 0.386 0.651- 7 1.50
20 0.009 0.614 0.526- 8 1.50
21 0.263 0.752 0.697- 5 1.49
22 0.737 0.248 0.480- 6 1.49
23 0.763 0.252 0.697- 7 1.49
24 0.237 0.748 0.480- 8 1.49
25 0.220 0.071 0.630- 49 0.98 53 0.99 1 2.05
26 0.780 0.929 0.546- 50 0.98 54 0.99 1 2.05
27 0.720 0.571 0.630- 51 0.98 55 0.99 2 2.05
28 0.280 0.429 0.546- 52 0.98 56 0.99 2 2.05
29 0.330 0.505 0.652- 61 0.98 57 0.99 2 2.07
30 0.670 0.495 0.524- 62 0.98 58 0.99 2 2.07
31 0.830 0.005 0.652- 63 0.98 59 0.99 1 2.07
32 0.170 0.995 0.524- 64 0.98 60 0.99 1 2.07
33 0.056 0.801 0.607- 69 0.98 65 0.98 1 2.07
34 0.944 0.199 0.569- 70 0.98 66 0.98 1 2.07
35 0.556 0.301 0.607- 71 0.98 67 0.98 2 2.07
36 0.444 0.699 0.569- 72 0.98 68 0.98 2 2.07
37 0.147 0.032 0.790- 73 0.99 77 1.00 3 2.12
38 0.147 0.768 0.847- 74 0.99 78 1.00 3 2.12
39 0.647 0.532 0.790- 75 0.99 79 1.00 4 2.12
40 0.647 0.268 0.847- 76 0.99 80 1.00 4 2.12
41 0.246 0.534 0.789- 85 0.99 81 0.99 4 2.06
42 0.246 0.266 0.847- 86 0.99 82 0.99 4 2.06
43 0.746 0.034 0.789- 87 0.99 83 0.99 3 2.06
44 0.746 0.766 0.847- 88 0.99 84 0.99 3 2.06
45 0.441 0.516 0.884- 89 0.98 95 0.99 4 2.06
46 0.441 0.284 0.753- 90 0.98 96 0.99 4 2.06
47 0.941 0.016 0.884- 91 0.98 93 0.99 3 2.06
48 0.941 0.784 0.753- 92 0.98 94 0.99 3 2.06
49 0.188 0.124 0.661- 25 0.98
50 0.812 0.876 0.515- 26 0.98
51 0.688 0.624 0.661- 27 0.98
52 0.312 0.376 0.515- 28 0.98
53 0.324 0.010 0.639- 25 0.99
54 0.676 0.990 0.538- 26 0.99
55 0.824 0.510 0.639- 27 0.99
56 0.176 0.490 0.538- 28 0.99
57 0.210 0.456 0.649- 29 0.99
58 0.790 0.544 0.527- 30 0.99
59 0.710 0.956 0.649- 31 0.99
60 0.290 0.044 0.527- 32 0.99
61 0.303 0.588 0.672- 29 0.98
62 0.697 0.412 0.505- 30 0.98
63 0.803 0.088 0.672- 31 0.98
64 0.197 0.912 0.505- 32 0.98
65 0.137 0.774 0.636- 33 0.98
66 0.863 0.226 0.541- 34 0.98
67 0.637 0.274 0.636- 35 0.98
68 0.363 0.726 0.541- 36 0.98
69 0.037 0.724 0.584- 33 0.98
70 0.963 0.276 0.593- 34 0.98
71 0.537 0.224 0.584- 35 0.98
72 0.463 0.776 0.593- 36 0.98
73 0.098 0.093 0.763- 37 0.99
74 0.098 0.707 0.874- 38 0.99
75 0.598 0.593 0.763- 39 0.99
76 0.598 0.207 0.874- 40 0.99
77 0.258 0.989 0.774- 37 1.00
78 0.258 0.811 0.863- 38 1.00
79 0.758 0.489 0.774- 39 1.00
80 0.758 0.311 0.863- 40 1.00
81 0.135 0.500 0.771- 41 0.99
82 0.135 0.300 0.865- 42 0.99
83 0.635 0.000 0.771- 43 0.99
84 0.635 0.800 0.865- 44 0.99
85 0.214 0.620 0.806- 41 0.99
86 0.214 0.180 0.831- 42 0.99
87 0.714 0.120 0.806- 43 0.99
88 0.714 0.680 0.831- 44 0.99
89 0.328 0.528 0.904- 45 0.98
90 0.328 0.272 0.732- 46 0.98
91 0.828 0.028 0.904- 47 0.98
92 0.828 0.772 0.732- 48 0.98
93 0.051 0.022 0.906- 47 0.99
94 0.051 0.778 0.730- 48 0.99
95 0.551 0.522 0.906- 45 0.99
96 0.551 0.278 0.730- 46 0.99
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 1.3730852496
C/A-ratio = 3.6058675787
Lattice vectors:
A1 = ( 7.2104700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.9005900000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 26.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a base centered orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 1.3730852496
C/A-ratio = 3.6058675787
Lattice vectors:
A1 = ( 3.6052350000, -4.9502950000, 0.0000000000)
A2 = ( 3.6052350000, 4.9502950000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 26.0000000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a base centered orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 1.3730852496
C/A-ratio = 3.6058675787
Lattice vectors:
A1 = ( 3.6052350000, -4.9502950000, 0.0000000000)
A2 = ( 3.6052350000, 4.9502950000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 26.0000000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a base centered orthorhombic cell.
ALAT = 7.2104700000
B/A-ratio = 1.3730852496
C/A-ratio = 3.6058675787
Lattice vectors:
A1 = ( 3.6052350000, -4.9502950000, 0.0000000000)
A2 = ( 3.6052350000, 4.9502950000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 26.0000000000)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 928.0428
direct lattice vectors reciprocal lattice vectors
3.605235000 -4.950295000 0.000000000 0.138687215 -0.101004082 0.000000000
3.605235000 4.950295000 0.000000000 0.138687215 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
6.123980731 6.123980731 26.000000000 0.171569135 0.171569135 0.038461538
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.588269230
0.038743170 0.838743170 0.818250000
0.625671640 0.267407820 0.701584050
0.374328360 0.732592180 0.474954410
0.875366150 0.313261510 0.713078390
0.124633850 0.686738490 0.463460080
0.517103560 0.364910840 0.742744200
0.482896440 0.635089160 0.433794260
0.604402020 0.376671520 0.650795170
0.395597980 0.623328480 0.525743300
0.510842480 0.014889840 0.697036040
0.489157520 0.985110160 0.479502420
0.148808640 0.291791180 0.630363890
0.851191360 0.708208820 0.546174570
0.824251210 0.834762050 0.652232930
0.175748790 0.165237950 0.524305530
0.254902380 0.856246460 0.607377900
0.745097620 0.143753540 0.569160560
0.115170080 0.178442440 0.789826700
0.378442440 0.915170080 0.846673300
0.712167000 0.779668540 0.789385770
0.979668540 0.512167000 0.847114230
0.925428290 0.957316810 0.883811480
0.157316810 0.725428290 0.752688520
0.064636200 0.312329520 0.661343230
0.935363800 0.687670480 0.515195230
0.313967390 0.333615210 0.638899280
0.686032610 0.666384790 0.537639180
0.753848740 0.666698500 0.649104630
0.246151260 0.333301500 0.527433830
0.715277960 0.890822400 0.671987230
0.284722040 0.109177600 0.504551230
0.363244340 0.911163260 0.635887770
0.636755660 0.088836740 0.540650690
0.312793870 0.760982150 0.584022810
0.687206130 0.239017850 0.592515650
0.004882160 0.191037820 0.762796980
0.391037820 0.804882160 0.873703020
0.268814130 0.246976250 0.773685920
0.446976250 0.068814130 0.862814080
0.634422070 0.635238290 0.771118140
0.835238290 0.434422070 0.865381860
0.593518690 0.833525390 0.805992560
0.033525390 0.393518690 0.830507440
0.800164360 0.856417380 0.904463030
0.056417380 0.600164360 0.732036970
0.029656300 0.073334140 0.906215730
0.273334140 0.829656300 0.730284270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 3
3 7
4 8
5 9
6 10
7 15
8 16
9 19
10 20
11 23
12 24
13 25
14 26
15 31
16 32
17 33
18 34
19 37
20 38
21 43
22 44
23 47
24 48
25 49
26 50
27 53
28 54
29 59
30 60
31 63
32 64
33 65
34 66
35 69
36 70
37 73
38 74
39 77
40 78
41 83
42 82
43 87
44 86
45 91
46 92
47 93
48 94
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.046229072 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.050502041 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000
Length of vectors
0.046229072 0.050502041 0.038461538
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.046229 0.000000 0.000000 2.000000
0.000000 0.050502 0.000000 1.000000
0.046229 0.050502 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 224
number of dos NEDOS = 301 number of ions NIONS = 96
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= 31835
dimension x,y,z NGX = 64 NGY = 90 NGZ = 240
dimension x,y,z NGXF= 128 NGYF= 180 NGZF= 480
support grid NGXF= 128 NGYF= 180 NGZF= 480
ions per type = 4 4 40 48
NGX,Y,Z is equivalent to a cutoff of 14.76, 15.11, 15.35 a.u.
NGXF,Y,Z is equivalent to a cutoff of 29.51, 30.22, 30.69 a.u.
SYSTEM = M6_001_two layer_fix 1_0.02_D2_accurate_
POSCAR = M6_001_two layer_fix 1_0.02_D2_accurate_
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 750.0 eV 55.12 Ry 7.42 a.u. 16.10 22.11 58.06*2*pi/ulx,y,z
ENINI = 750.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 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= -0.119E-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 = 24.30 32.07 16.00 1.00
Ionic Valenz
ZVAL = 2.00 6.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.36 1.02 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 320.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.33 130.47
Fermi-wavevector in a.u.,A,eV,Ry = 0.911155 1.721833 11.295598 0.830203
Thomas-Fermi vector in A = 2.035401
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
using selective dynamics as specified on POSCAR
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 64
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 : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04622907 0.00000000 0.00000000 0.333
0.00000000 0.05050204 0.00000000 0.167
0.04622907 0.05050204 0.00000000 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.50000000 0.00000000 0.167
0.33333333 0.50000000 0.00000000 0.333
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.58826923
0.50000000 0.50000000 0.58826923
0.93874317 0.90000000 0.81825000
0.43874317 0.40000000 0.81825000
0.44653973 0.82086809 0.70158405
0.55346027 0.17913191 0.47495441
0.94653973 0.32086809 0.70158405
0.05346027 0.67913191 0.47495441
0.09431383 0.21894768 0.71307839
0.90568617 0.78105232 0.46346008
0.59431383 0.71894768 0.71307839
0.40568617 0.28105232 0.46346008
0.44100720 0.92390364 0.74274420
0.55899280 0.07609636 0.43379426
0.94100720 0.42390364 0.74274420
0.05899280 0.57609636 0.43379426
0.49053677 0.88613475 0.65079517
0.50946323 0.11386525 0.52574330
0.99053677 0.38613475 0.65079517
0.00946323 0.61386525 0.52574330
0.26286616 0.75202368 0.69703604
0.73713384 0.24797632 0.47950242
0.76286616 0.25202368 0.69703604
0.23713384 0.74797632 0.47950242
0.22029991 0.07149127 0.63036389
0.77970009 0.92850873 0.54617457
0.72029991 0.57149127 0.63036389
0.27970009 0.42850873 0.54617457
0.32950663 0.50525542 0.65223293
0.67049337 0.49474458 0.52430553
0.82950663 0.00525542 0.65223293
0.17049337 0.99474458 0.52430553
0.05557442 0.80067204 0.60737790
0.94442558 0.19932796 0.56916056
0.55557442 0.30067204 0.60737790
0.44442558 0.69932796 0.56916056
0.14680626 0.03163618 0.78982670
0.14680626 0.76836382 0.84667330
0.64680626 0.53163618 0.78982670
0.64680626 0.26836382 0.84667330
0.24591777 0.53375077 0.78938577
0.24591777 0.26624923 0.84711423
0.74591777 0.03375077 0.78938577
0.74591777 0.76624923 0.84711423
0.44137255 0.51594426 0.88381148
0.44137255 0.28405574 0.75268852
0.94137255 0.01594426 0.88381148
0.94137255 0.78405574 0.75268852
0.18848286 0.12384666 0.66134323
0.81151714 0.87615334 0.51519523
0.68848286 0.62384666 0.66134323
0.31151714 0.37615334 0.51519523
0.32379130 0.00982391 0.63889928
0.67620870 0.99017609 0.53763918
0.82379130 0.50982391 0.63889928
0.17620870 0.49017609 0.53763918
0.21027362 0.45642488 0.64910463
0.78972638 0.54357512 0.52743383
0.71027362 0.95642488 0.64910463
0.28972638 0.04357512 0.52743383
0.30305018 0.58777222 0.67198723
0.69694982 0.41222778 0.50455123
0.80305018 0.08777222 0.67198723
0.19694982 0.91222778 0.50455123
0.13720380 0.77395946 0.63588777
0.86279620 0.22604054 0.54065069
0.63720380 0.27395946 0.63588777
0.36279620 0.72604054 0.54065069
0.03688801 0.72409414 0.58402281
0.96311199 0.27590586 0.59251565
0.53688801 0.22409414 0.58402281
0.46311199 0.77590586 0.59251565
0.09795999 0.09307783 0.76279698
0.09795999 0.70692217 0.87370302
0.59795999 0.59307783 0.76279698
0.59795999 0.20692217 0.87370302
0.25789519 0.98908106 0.77368592
0.25789519 0.81091894 0.86281408
0.75789519 0.48908106 0.77368592
0.75789519 0.31091894 0.86281408
0.13483018 0.50040811 0.77111814
0.13483018 0.29959189 0.86538186
0.63483018 0.00040811 0.77111814
0.63483018 0.79959189 0.86538186
0.21352204 0.62000335 0.80599256
0.21352204 0.17999665 0.83050744
0.71352204 0.12000335 0.80599256
0.71352204 0.67999665 0.83050744
0.32829087 0.52812651 0.90446303
0.32829087 0.27187349 0.73203697
0.82829087 0.02812651 0.90446303
0.82829087 0.77187349 0.73203697
0.05149522 0.02183892 0.90621573
0.05149522 0.77816108 0.73028427
0.55149522 0.52183892 0.90621573
0.55149522 0.27816108 0.73028427
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 15.29499998
3.60523500 4.95029500 15.29499998
6.76877946 8.91053100 21.27450000
3.16354446 3.96023600 21.27450000
3.21976133 8.12707840 18.24118530
3.99070867 1.77351160 12.34881466
6.82499633 3.17678340 18.24118530
0.38547367 6.72380660 12.34881466
0.68004704 2.16771121 18.54003814
6.53042296 7.73287879 12.04996208
4.28528204 7.11800621 18.54003814
2.92518796 2.78258379 12.04996208
3.17986919 9.14719114 19.31134920
4.03060081 0.75339886 11.27865076
6.78510419 4.19689614 19.31134920
0.42536581 5.70369386 11.27865076
3.53700066 8.77325684 16.92067442
3.67346934 1.12733316 13.66932580
7.14223566 3.82296184 16.92067442
0.06823434 6.07762816 13.66932580
1.89538856 7.44547813 18.12293704
5.31508144 2.45511187 12.46706292
5.50062356 2.49518313 18.12293704
1.70984644 7.40540687 12.46706292
1.58846589 0.70780575 16.38946114
5.62200411 9.19278425 14.20053882
5.19370089 5.65810075 16.38946114
2.01676911 4.24248925 14.20053882
2.37589767 5.00232676 16.95805618
4.83457233 4.89826324 13.63194378
5.98113267 0.05203176 16.95805618
1.22933733 9.84855824 13.63194378
0.40071769 7.92712559 15.79182540
6.80975231 1.97346441 14.79817456
4.00595269 2.97683059 15.79182540
3.20451731 6.92375941 14.79817456
1.05854213 0.31321685 20.53549420
1.05854213 7.60725515 22.01350580
4.66377713 5.26351185 20.53549420
4.66377713 2.65696015 22.01350580
1.77318270 5.28444754 20.52403002
1.77318270 2.63602446 22.02496998
5.37841770 0.33415254 20.52403002
5.37841770 7.58631946 22.02496998
3.18250353 5.10815258 22.97909848
3.18250353 2.81231942 19.56990152
6.78773853 0.15785758 22.97909848
6.78773853 7.76261442 19.56990152
1.35905001 1.22615500 17.19492398
5.85141999 8.67443500 13.39507598
4.96428501 6.17645000 17.19492398
2.24618499 3.72414000 13.39507598
2.33468745 0.09726251 16.61138128
4.87578255 9.80332749 13.97861868
5.93992245 5.04755751 16.61138128
1.27054755 4.85303249 13.97861868
1.51617163 4.51887560 16.87672038
5.69429837 5.38171440 13.71327958
5.12140663 9.46917060 16.87672038
2.08906337 0.43141940 13.71327958
2.18513423 5.81929176 17.47166798
5.02533577 4.08129824 13.11833198
5.79036923 0.86899676 17.47166798
1.42010077 9.03159324 13.11833198
0.98930388 7.66265529 16.53308202
6.22116612 2.23793471 14.05691794
4.59453888 2.71236029 16.53308202
2.61593112 7.18822971 14.05691794
0.26597989 7.16895920 15.18459306
6.94449011 2.73163080 15.40540690
3.87121489 2.21866420 15.18459306
3.33925511 7.68192580 15.40540690
0.70633757 0.92152543 19.83272148
0.70633757 6.99894657 22.71627852
4.31157257 5.87182043 19.83272148
4.31157257 2.04865157 22.71627852
1.85954553 9.79248605 20.11583392
1.85954553 8.02857595 22.43316608
5.46478053 4.84219105 20.11583392
5.46478053 3.07828095 22.43316608
0.97218897 4.95433553 20.04907164
0.97218897 2.96613647 22.49992836
4.57742397 0.00404053 20.04907164
4.57742397 7.91643147 22.49992836
1.53959426 6.13839897 20.95580656
1.53959426 1.78207303 21.59319344
5.14482926 1.18810397 20.95580656
5.14482926 6.73236803 21.59319344
2.36713147 5.22876404 23.51603878
2.36713147 2.69170796 19.03296122
5.97236647 0.27846904 23.51603878
5.97236647 7.64200296 19.03296122
0.37130474 0.21621819 23.56160898
0.37130474 7.70425381 18.98739102
3.97653974 5.16651319 23.56160898
3.97653974 2.75395881 18.98739102
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 86509
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 86568
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 86556
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 86650
maximum and minimum number of plane-waves per node : 86650 86509
maximum number of plane-waves: 86650
maximum index in each direction:
IXMAX= 16 IYMAX= 22 IZMAX= 58
IXMIN= -16 IYMIN= -22 IZMIN= -58
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 70 to avoid them
NGY is ok and might be reduce to 90
NGZ is ok and might be reduce to 240
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 444766. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 277299. kBytes
fftplans : 17210. kBytes
grid : 80357. kBytes
one-center: 778. kBytes
wavefun : 39122. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 45 NGZ =117
(NGX =128 NGY =180 NGZ =480)
gives a total of 173745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 320.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.144
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3155909E+04 (-0.1661265E+05)
number of electron 320.0000000 magnetization
augmentation part 320.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -87419.83816805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1092.78464197
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.02325564
eigenvalues EBANDS = -1089.84714608
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3155.90859679 eV
energy without entropy = 3155.93185243 energy(sigma->0) = 3155.92022461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.3234315E+04 (-0.3090632E+04)
number of electron 320.0000000 magnetization
augmentation part 320.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -87419.83816805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1092.78464197
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4324.18525194
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.40625344 eV
energy without entropy = -78.40625344 energy(sigma->0) = -78.40625344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4709834E+03 (-0.4686553E+03)
number of electron 320.0000000 magnetization
augmentation part 320.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -87419.83816805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1092.78464197
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4795.16865595
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -549.38965745 eV
energy without entropy = -549.38965745 energy(sigma->0) = -549.38965745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.9736134E+01 (-0.9696954E+01)
number of electron 320.0000000 magnetization
augmentation part 320.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -87419.83816805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1092.78464197
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4804.90478967
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -559.12579117 eV
energy without entropy = -559.12579117 energy(sigma->0) = -559.12579117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.2188679E+00 (-0.2185248E+00)
number of electron 319.9999994 magnetization
augmentation part 29.7503782 magnetization
Broyden mixing:
rms(total) = 0.91809E+01 rms(broyden)= 0.91809E+01
rms(prec ) = 0.93191E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -87419.83816805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1092.78464197
PAW double counting = 15095.57570158 -14947.73640157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4805.12365753
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -559.34465903 eV
energy without entropy = -559.34465903 energy(sigma->0) = -559.34465903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.6112848E+02 (-0.2089329E+02)
number of electron 319.9999995 magnetization
augmentation part 24.7025663 magnetization
Broyden mixing:
rms(total) = 0.43803E+01 rms(broyden)= 0.43802E+01
rms(prec ) = 0.44198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
1.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88135.83249759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1136.81255269
PAW double counting = 22410.94388364 -22275.78476443
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4059.34858043
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.21618156 eV
energy without entropy = -498.21618156 energy(sigma->0) = -498.21618156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1399560E+01 (-0.2032702E+01)
number of electron 319.9999995 magnetization
augmentation part 23.1696929 magnetization
Broyden mixing:
rms(total) = 0.25095E+01 rms(broyden)= 0.25095E+01
rms(prec ) = 0.28835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
0.8871 1.6985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88337.58789791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1146.20012992
PAW double counting = 30578.84993293 -30442.36919765
entropy T*S EENTRO = -0.05460139
eigenvalues EBANDS = -3869.64733237
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.61574190 eV
energy without entropy = -499.56114051 energy(sigma->0) = -499.58844120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4020063E+01 (-0.7053975E+01)
number of electron 319.9999995 magnetization
augmentation part 24.7572825 magnetization
Broyden mixing:
rms(total) = 0.15286E+01 rms(broyden)= 0.15285E+01
rms(prec ) = 0.16567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.2268 1.0353 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88229.36224469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1142.52012843
PAW double counting = 32140.73070990 -32002.73038053
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3979.78724243
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.63580475 eV
energy without entropy = -503.63580475 energy(sigma->0) = -503.63580475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.2213677E+01 (-0.4843815E+00)
number of electron 319.9999995 magnetization
augmentation part 24.6992391 magnetization
Broyden mixing:
rms(total) = 0.83107E+00 rms(broyden)= 0.83107E+00
rms(prec ) = 0.10166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.2849 1.0893 0.7528 0.5911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88269.02195670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1145.24702139
PAW double counting = 34981.07601823 -34843.14471991
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3940.57171488
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.42212730 eV
energy without entropy = -501.42212730 energy(sigma->0) = -501.42212730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.3356186E+01 (-0.2444088E+00)
number of electron 319.9999995 magnetization
augmentation part 24.5648609 magnetization
Broyden mixing:
rms(total) = 0.48001E+00 rms(broyden)= 0.48001E+00
rms(prec ) = 0.69069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
2.3554 1.0972 0.8134 0.8134 0.4649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88315.38575264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.00396891
PAW double counting = 35195.23229086 -35057.68764862
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3892.22202483
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.06594176 eV
energy without entropy = -498.06594176 energy(sigma->0) = -498.06594176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1020196E+01 (-0.7370648E-01)
number of electron 319.9999995 magnetization
augmentation part 24.5707795 magnetization
Broyden mixing:
rms(total) = 0.40596E+00 rms(broyden)= 0.40596E+00
rms(prec ) = 0.61833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
2.2206 1.1045 0.5288 0.7202 0.9672 0.9672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88332.72648716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.41958556
PAW double counting = 35259.50199355 -35122.00897406
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3874.22508865
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.04574618 eV
energy without entropy = -497.04574618 energy(sigma->0) = -497.04574618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1077584E+01 (-0.1173576E-01)
number of electron 319.9999995 magnetization
augmentation part 24.5532005 magnetization
Broyden mixing:
rms(total) = 0.40314E+00 rms(broyden)= 0.40314E+00
rms(prec ) = 0.59875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.1343 1.4765 1.4765 1.4228 0.4994 0.8331 0.8331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88348.05614558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.59619841
PAW double counting = 35076.71673288 -34939.37847396
entropy T*S EENTRO = -0.00001163
eigenvalues EBANDS = -3857.83968732
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.96816263 eV
energy without entropy = -495.96815100 energy(sigma->0) = -495.96815682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.1425953E+01 (-0.4338072E-01)
number of electron 319.9999995 magnetization
augmentation part 23.6871828 magnetization
Broyden mixing:
rms(total) = 0.10747E+01 rms(broyden)= 0.10746E+01
rms(prec ) = 0.14366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
2.1897 1.5790 1.2862 1.2862 0.5041 0.8572 0.8572 0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88389.95482797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1148.22309459
PAW double counting = 34993.07020099 -34855.93337153
entropy T*S EENTRO = -0.02028663
eigenvalues EBANDS = -3817.77214946
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.39411544 eV
energy without entropy = -497.37382882 energy(sigma->0) = -497.38397213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1028801E+01 (-0.3177762E-01)
number of electron 319.9999994 magnetization
augmentation part 23.7973525 magnetization
Broyden mixing:
rms(total) = 0.95829E+00 rms(broyden)= 0.95829E+00
rms(prec ) = 0.12486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
2.1910 1.5654 1.2709 1.2709 0.8604 0.8604 0.5040 0.0807 0.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88382.70238116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1148.14157173
PAW double counting = 35013.01051712 -34875.83850149
entropy T*S EENTRO = -0.02306356
eigenvalues EBANDS = -3823.94668195
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.36531474 eV
energy without entropy = -496.34225118 energy(sigma->0) = -496.35378296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2144669E+00 (-0.2151476E-02)
number of electron 319.9999994 magnetization
augmentation part 23.8864032 magnetization
Broyden mixing:
rms(total) = 0.79338E+00 rms(broyden)= 0.79338E+00
rms(prec ) = 0.10248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
2.1994 1.5369 1.2729 1.2729 0.8591 0.8591 0.5033 0.1440 0.1440 0.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88381.05171702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1148.11424908
PAW double counting = 35014.85989672 -34877.68106838
entropy T*S EENTRO = -0.04594142
eigenvalues EBANDS = -3825.33949139
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.15084785 eV
energy without entropy = -496.10490643 energy(sigma->0) = -496.12787714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1083577E+00 (-0.3466762E-02)
number of electron 319.9999994 magnetization
augmentation part 23.9409367 magnetization
Broyden mixing:
rms(total) = 0.70191E+00 rms(broyden)= 0.70191E+00
rms(prec ) = 0.89731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
2.2064 1.5122 1.2723 1.2723 0.8576 0.8576 0.5028 0.1962 0.1962 0.0987
0.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88379.96827151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1148.09064828
PAW double counting = 35020.48573393 -34883.28865672
entropy T*S EENTRO = -0.04110193
eigenvalues EBANDS = -3826.31406680
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.04249020 eV
energy without entropy = -496.00138826 energy(sigma->0) = -496.02193923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1134985E+00 (-0.1253771E-01)
number of electron 319.9999994 magnetization
augmentation part 23.9479780 magnetization
Broyden mixing:
rms(total) = 0.67175E+00 rms(broyden)= 0.67175E+00
rms(prec ) = 0.86317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
2.2489 1.6065 1.1413 1.1413 0.8502 0.8502 0.6708 0.6708 0.5137 0.2382
0.2382 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88378.79312779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1148.06521304
PAW double counting = 35025.13574596 -34887.91966553
entropy T*S EENTRO = -0.04339772
eigenvalues EBANDS = -3827.36698427
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.92899175 eV
energy without entropy = -495.88559402 energy(sigma->0) = -495.90729288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1930513E+00 (-0.1593553E-01)
number of electron 319.9999995 magnetization
augmentation part 23.9578906 magnetization
Broyden mixing:
rms(total) = 0.60342E+00 rms(broyden)= 0.60341E+00
rms(prec ) = 0.80696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
2.3102 1.7313 1.1989 1.1989 0.9839 0.7473 0.7473 0.6906 0.5402 0.2434
0.2434 0.2279 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88376.48818908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.96457435
PAW double counting = 35014.95199422 -34877.63327763
entropy T*S EENTRO = -0.06416848
eigenvalues EBANDS = -3829.46009837
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.73594042 eV
energy without entropy = -495.67177194 energy(sigma->0) = -495.70385618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.5247220E+00 (-0.2886705E-01)
number of electron 319.9999995 magnetization
augmentation part 24.2192083 magnetization
Broyden mixing:
rms(total) = 0.14028E+00 rms(broyden)= 0.14023E+00
rms(prec ) = 0.17809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
2.3218 1.8129 1.3900 1.3900 1.0305 0.6970 0.6970 0.6268 0.6268 0.5095
0.2512 0.2512 0.2031 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88368.25476466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.83634360
PAW double counting = 35016.72336224 -34879.35992021
entropy T*S EENTRO = -0.06661537
eigenvalues EBANDS = -3837.08284859
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.21121842 eV
energy without entropy = -495.14460305 energy(sigma->0) = -495.17791073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5162158E-01 (-0.7487058E-02)
number of electron 319.9999995 magnetization
augmentation part 24.2554796 magnetization
Broyden mixing:
rms(total) = 0.12533E+00 rms(broyden)= 0.12532E+00
rms(prec ) = 0.14692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
2.3064 1.8978 1.4157 1.4157 1.0370 0.7006 0.7006 0.6721 0.5992 0.5005
0.2521 0.2521 0.3370 0.2102 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88364.68825563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.76912008
PAW double counting = 35003.27352641 -34865.90465552
entropy T*S EENTRO = -0.07152758
eigenvalues EBANDS = -3840.53102917
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15959683 eV
energy without entropy = -495.08806925 energy(sigma->0) = -495.12383304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2659479E-02 (-0.5035619E-02)
number of electron 319.9999995 magnetization
augmentation part 24.2712830 magnetization
Broyden mixing:
rms(total) = 0.62483E-01 rms(broyden)= 0.62478E-01
rms(prec ) = 0.71344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
2.3137 2.0628 1.3765 1.3765 1.0253 0.8030 0.8030 0.7542 0.5845 0.5845
0.5502 0.2518 0.2518 0.2372 0.1953 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88364.52843872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.76694104
PAW double counting = 34991.60179618 -34854.24304130
entropy T*S EENTRO = -0.07480559
eigenvalues EBANDS = -3840.67261354
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15693736 eV
energy without entropy = -495.08213177 energy(sigma->0) = -495.11953456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4914022E-02 (-0.2704003E-02)
number of electron 319.9999995 magnetization
augmentation part 24.2360413 magnetization
Broyden mixing:
rms(total) = 0.94984E-01 rms(broyden)= 0.94982E-01
rms(prec ) = 0.12410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
2.5617 2.2036 1.4385 1.4385 0.8329 0.8329 0.9926 0.7829 0.7829 0.7349
0.5514 0.3800 0.2517 0.2517 0.2321 0.1885 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88365.36177718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.78564202
PAW double counting = 34977.89236782 -34840.55456554
entropy T*S EENTRO = -0.07048796
eigenvalues EBANDS = -3839.84625512
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.16185138 eV
energy without entropy = -495.09136342 energy(sigma->0) = -495.12660740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4697587E-02 (-0.9525380E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2277596 magnetization
Broyden mixing:
rms(total) = 0.90225E-01 rms(broyden)= 0.90224E-01
rms(prec ) = 0.12556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
2.4943 2.2120 1.4854 1.4854 1.1433 0.8415 0.8415 0.9281 0.8372 0.8372
0.5764 0.5764 0.4022 0.2518 0.2518 0.2245 0.1886 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88365.96255157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.81092535
PAW double counting = 34961.84308481 -34824.53453926
entropy T*S EENTRO = -0.06766707
eigenvalues EBANDS = -3839.24902580
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.16654896 eV
energy without entropy = -495.09888190 energy(sigma->0) = -495.13271543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.9647858E-02 (-0.1145008E-01)
number of electron 319.9999995 magnetization
augmentation part 24.4054200 magnetization
Broyden mixing:
rms(total) = 0.18270E+00 rms(broyden)= 0.18269E+00
rms(prec ) = 0.26082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
2.5254 2.2191 1.4668 1.4668 1.2053 0.8705 0.8705 0.9669 0.7729 0.7729
0.5811 0.5811 0.3898 0.2518 0.2518 0.2258 0.1880 0.1579 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88363.46489899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.78357315
PAW double counting = 34961.25824904 -34823.94953858
entropy T*S EENTRO = -0.05684163
eigenvalues EBANDS = -3841.73996439
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.17619682 eV
energy without entropy = -495.11935520 energy(sigma->0) = -495.14777601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1841425E-01 (-0.1022785E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2785130 magnetization
Broyden mixing:
rms(total) = 0.12732E-01 rms(broyden)= 0.12685E-01
rms(prec ) = 0.15984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
2.5481 1.4619 1.4619 1.7507 1.7507 0.8091 0.8091 0.9446 0.9446 0.8770
0.8770 0.5481 0.5481 0.4097 0.2518 0.2518 0.2474 0.2215 0.1889 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88364.84042675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.79911348
PAW double counting = 34960.97875289 -34823.67101867
entropy T*S EENTRO = -0.07362895
eigenvalues EBANDS = -3840.34379914
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15778257 eV
energy without entropy = -495.08415363 energy(sigma->0) = -495.12096810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6514122E-02 (-0.1788329E-02)
number of electron 319.9999995 magnetization
augmentation part 24.3522741 magnetization
Broyden mixing:
rms(total) = 0.10506E+00 rms(broyden)= 0.10506E+00
rms(prec ) = 0.14924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
2.6273 2.2502 2.2502 1.4613 1.4613 1.1376 0.9702 0.9702 0.8368 0.8368
0.7929 0.7929 0.5569 0.5569 0.4156 0.2518 0.2518 0.2278 0.1892 0.2111
0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88363.90888079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.79177328
PAW double counting = 34966.25949022 -34828.95420531
entropy T*S EENTRO = -0.06822130
eigenvalues EBANDS = -3841.27747736
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.16429669 eV
energy without entropy = -495.09607540 energy(sigma->0) = -495.13018605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.5192069E-02 (-0.5855046E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2889336 magnetization
Broyden mixing:
rms(total) = 0.16266E-01 rms(broyden)= 0.16255E-01
rms(prec ) = 0.19218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
2.8206 2.8206 2.2239 1.4582 1.4582 0.9001 0.9001 1.1314 1.0262 0.8796
0.8796 0.7815 0.7815 0.5480 0.5480 0.4147 0.2518 0.2518 0.2277 0.1893
0.2104 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88364.33176249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.79532778
PAW double counting = 34964.17222314 -34826.87383467
entropy T*S EENTRO = -0.07399561
eigenvalues EBANDS = -3840.84028734
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15910463 eV
energy without entropy = -495.08510901 energy(sigma->0) = -495.12210682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4607397E-03 (-0.4542839E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2899433 magnetization
Broyden mixing:
rms(total) = 0.11260E-01 rms(broyden)= 0.11258E-01
rms(prec ) = 0.15197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
3.5399 2.4558 2.0711 1.4577 1.4577 1.3866 0.9531 0.9531 1.0170 1.0170
0.8123 0.8123 0.8059 0.8059 0.5483 0.5483 0.4140 0.2518 0.2518 0.2278
0.1893 0.2105 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88364.03111085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.79207489
PAW double counting = 34963.55259848 -34826.26151573
entropy T*S EENTRO = -0.07347090
eigenvalues EBANDS = -3841.13136583
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15956537 eV
energy without entropy = -495.08609447 energy(sigma->0) = -495.12282992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.5181984E-02 (-0.1172882E-02)
number of electron 319.9999995 magnetization
augmentation part 24.2366591 magnetization
Broyden mixing:
rms(total) = 0.72856E-01 rms(broyden)= 0.72852E-01
rms(prec ) = 0.10283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
3.2013 2.4970 2.0469 1.4551 1.4551 1.4686 1.0125 1.0125 1.0429 1.0429
0.8266 0.8266 0.7785 0.7785 0.5443 0.5443 0.2518 0.2518 0.4209 0.4036
0.2277 0.1893 0.2104 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88364.66865555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.80121066
PAW double counting = 34962.12517828 -34824.83831293
entropy T*S EENTRO = -0.06957423
eigenvalues EBANDS = -3840.50781815
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.16474735 eV
energy without entropy = -495.09517312 energy(sigma->0) = -495.12996024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1522580E-02 (-0.2511401E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2423259 magnetization
Broyden mixing:
rms(total) = 0.65661E-01 rms(broyden)= 0.65661E-01
rms(prec ) = 0.91810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
3.2681 2.3654 2.1510 1.4555 1.4555 1.1175 1.1175 1.2267 1.2267 1.1483
0.8324 0.8324 0.7708 0.7708 0.7564 0.7564 0.5457 0.5457 0.4138 0.2518
0.2518 0.2277 0.1893 0.2105 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88364.48067883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.79913260
PAW double counting = 34962.38971860 -34825.10064144
entropy T*S EENTRO = -0.07016084
eigenvalues EBANDS = -3840.69381942
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.16322477 eV
energy without entropy = -495.09306393 energy(sigma->0) = -495.12814435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3103257E-02 (-0.1649914E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2679593 magnetization
Broyden mixing:
rms(total) = 0.24999E-01 rms(broyden)= 0.24997E-01
rms(prec ) = 0.35167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
2.6888 2.6269 2.6269 1.4576 1.4576 1.6440 1.6440 1.1922 1.1922 1.0697
0.8284 0.8284 0.7845 0.7845 0.8388 0.8388 0.7343 0.5466 0.5466 0.4138
0.2518 0.2518 0.2277 0.1893 0.2105 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88363.98281471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.79119082
PAW double counting = 34963.00706836 -34825.71322974
entropy T*S EENTRO = -0.07277126
eigenvalues EBANDS = -3841.18278955
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.16012151 eV
energy without entropy = -495.08735025 energy(sigma->0) = -495.12373588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8268064E-05 (-0.8703403E-05)
number of electron 319.9999995 magnetization
augmentation part 24.2679593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 212.73864850
Ewald energy TEWEN = 71118.47084608
-Hartree energ DENC = -88363.82774193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.79050498
PAW double counting = 34963.76988781 -34826.47662725
entropy T*S EENTRO = -0.07294731
eigenvalues EBANDS = -3841.33641411
atomic energy EATOM = 19093.78372999
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.16011324 eV
energy without entropy = -495.08716594 energy(sigma->0) = -495.12363959
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.2093 2 -41.2093 3 -44.6541 4 -44.6541 5 -99.4526
6 -96.5487 7 -99.4526 8 -96.5486 9 -79.2293 10 -76.4268
11 -79.2293 12 -76.4267 13 -79.3820 14 -76.3356 15 -79.3820
16 -76.3353 17 -78.6847 18 -76.6381 19 -78.6847 20 -76.6383
21 -79.0532 22 -76.5824 23 -79.0532 24 -76.5823 25 -78.1958
26 -76.8553 27 -78.1958 28 -76.8554 29 -78.2657 30 -76.6096
31 -78.2657 32 -76.6095 33 -77.8422 34 -77.3300 35 -77.8422
36 -77.3300 37 -80.5463 38 -82.0553 39 -80.5463 40 -82.0553
41 -80.3053 42 -81.2338 43 -80.3053 44 -81.2338 45 -81.9095
46 -79.8653 47 -81.9095 48 -79.8653 49 -42.0006 50 -40.2226
51 -42.0005 52 -40.2225 53 -41.7788 54 -40.3002 55 -41.7788
56 -40.3003 57 -41.7507 58 -40.0236 59 -41.7507 60 -40.0234
61 -42.0558 62 -40.1602 63 -42.0558 64 -40.1600 65 -41.7319
66 -40.6966 67 -41.7320 68 -40.6966 69 -41.2174 70 -41.1875
71 -41.2174 72 -41.1875 73 -43.6964 74 -45.3808 75 -43.6964
76 -45.3808 77 -43.5842 78 -45.2970 79 -43.5842 80 -45.2970
81 -43.5147 82 -44.8931 83 -43.5147 84 -44.8931 85 -44.0271
86 -44.4619 87 -44.0271 88 -44.4619 89 -45.4336 90 -43.2958
91 -45.4336 92 -43.2958 93 -45.4246 94 -43.1694 95 -45.4246
96 -43.1694
E-fermi : -2.5106 XC(G=0): -4.4416 alpha+bet : -3.1374
Fermi energy: -2.5105715348
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -27.8362 2.00000
3 -26.6200 2.00000
4 -26.5783 2.00000
5 -26.4375 2.00000
6 -26.4038 2.00000
7 -25.8240 2.00000
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10 -25.1378 2.00000
11 -25.0544 2.00000
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16 -24.4710 2.00000
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20 -23.7139 2.00000
21 -23.4965 2.00000
22 -23.3746 2.00000
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24 -22.8511 2.00000
25 -22.8500 2.00000
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29 -21.9770 2.00000
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31 -21.6218 2.00000
32 -21.5325 2.00000
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36 -20.8440 2.00000
37 -20.8070 2.00000
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39 -20.6765 2.00000
40 -20.6486 2.00000
41 -14.5533 2.00000
42 -14.4934 2.00000
43 -14.2803 2.00000
44 -14.2447 2.00000
45 -14.0945 2.00000
46 -13.8258 2.00000
47 -13.7471 2.00000
48 -13.7097 2.00000
49 -13.0980 2.00000
50 -13.0118 2.00000
51 -13.0063 2.00000
52 -12.7411 2.00000
53 -12.6526 2.00000
54 -12.6206 2.00000
55 -11.9462 2.00000
56 -11.8042 2.00000
57 -11.6146 2.00000
58 -11.5079 2.00000
59 -11.3749 2.00000
60 -11.2416 2.00000
61 -11.2134 2.00000
62 -11.1785 2.00000
63 -11.1236 2.00000
64 -11.1098 2.00000
65 -11.0574 2.00000
66 -10.9233 2.00000
67 -10.8049 2.00000
68 -10.7212 2.00000
69 -10.7154 2.00000
70 -10.6559 2.00000
71 -10.5086 2.00000
72 -10.3956 2.00000
73 -10.2918 2.00000
74 -10.1594 2.00000
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78 -9.8137 2.00000
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80 -9.7951 2.00000
81 -9.6267 2.00000
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84 -9.3348 2.00000
85 -9.2647 2.00000
86 -9.0582 2.00000
87 -9.0296 2.00000
88 -8.9970 2.00000
89 -8.6490 2.00000
90 -8.5822 2.00000
91 -8.5567 2.00000
92 -8.4165 2.00000
93 -8.2724 2.00000
94 -8.2162 2.00000
95 -8.1695 2.00000
96 -8.1493 2.00000
97 -8.1224 2.00000
98 -7.9272 2.00000
99 -7.9123 2.00000
100 -7.8818 2.00000
101 -7.8017 2.00000
102 -7.7773 2.00000
103 -7.7073 2.00000
104 -7.6787 2.00000
105 -7.5963 2.00000
106 -7.5884 2.00000
107 -7.5394 2.00000
108 -7.4984 2.00000
109 -7.4976 2.00000
110 -7.4359 2.00000
111 -7.3367 2.00000
112 -7.3042 2.00000
113 -7.2050 2.00000
114 -7.1177 2.00000
115 -7.0488 2.00000
116 -6.9638 2.00000
117 -6.9174 2.00000
118 -6.8854 2.00000
119 -6.8087 2.00000
120 -6.7219 2.00000
121 -6.6987 2.00000
122 -6.5940 2.00000
123 -6.4407 2.00000
124 -6.2288 2.00000
125 -6.2139 2.00000
126 -6.0781 2.00000
127 -5.6751 2.00000
128 -5.6553 2.00000
129 -5.4546 2.00000
130 -5.4100 2.00000
131 -5.3245 2.00000
132 -5.3054 2.00000
133 -5.2860 2.00000
134 -5.2803 2.00000
135 -5.1927 2.00000
136 -5.1906 2.00000
137 -5.0306 2.00000
138 -4.8809 2.00000
139 -4.8431 2.00000
140 -4.7847 2.00000
141 -4.6700 2.00000
142 -4.6457 2.00000
143 -4.4995 2.00000
144 -4.4506 2.00000
145 -4.3436 2.00000
146 -4.3247 2.00000
147 -4.3078 2.00000
148 -4.2883 2.00000
149 -4.1516 2.00000
150 -4.0619 2.00000
151 -3.8571 2.00000
152 -3.7178 2.00000
153 -3.4899 2.00000
154 -3.4845 2.00000
155 -2.9264 2.00000
156 -2.7521 2.00000
157 -2.6989 2.00000
158 -2.5935 1.98100
159 -2.5683 1.89723
160 -2.5238 1.29067
161 -2.5194 1.19640
162 -1.6683 0.00000
163 -1.4290 0.00000
164 -0.3657 0.00000
165 -0.1130 0.00000
166 0.5090 0.00000
167 0.6250 0.00000
168 0.7501 0.00000
169 1.1202 0.00000
170 1.3459 0.00000
171 1.3533 0.00000
172 1.6907 0.00000
173 1.7347 0.00000
174 2.1419 0.00000
175 2.2252 0.00000
176 2.3412 0.00000
177 2.3910 0.00000
178 2.5129 0.00000
179 2.9166 0.00000
180 2.9613 0.00000
181 3.0981 0.00000
182 3.1671 0.00000
183 3.1888 0.00000
184 3.3414 0.00000
185 3.4744 0.00000
186 3.5084 0.00000
187 3.5514 0.00000
188 3.6930 0.00000
189 3.7486 0.00000
190 3.7533 0.00000
191 3.8341 0.00000
192 3.8678 0.00000
193 3.9647 0.00000
194 3.9801 0.00000
195 4.0571 0.00000
196 4.0926 0.00000
197 4.2530 0.00000
198 4.2755 0.00000
199 4.3494 0.00000
200 4.3697 0.00000
201 4.5120 0.00000
202 4.6233 0.00000
203 4.7204 0.00000
204 4.7742 0.00000
205 4.8788 0.00000
206 4.9522 0.00000
207 4.9732 0.00000
208 5.0596 0.00000
209 5.1391 0.00000
210 5.1697 0.00000
211 5.2760 0.00000
212 5.2876 0.00000
213 5.3426 0.00000
214 5.3578 0.00000
215 5.3718 0.00000
216 5.4244 0.00000
217 5.5727 0.00000
218 5.6299 0.00000
219 5.7032 0.00000
220 5.7169 0.00000
221 5.7489 0.00000
222 5.7533 0.00000
223 5.8593 0.00000
224 5.8889 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -27.8435 2.00000
2 -27.8376 2.00000
3 -26.6093 2.00000
4 -26.5883 2.00000
5 -26.4290 2.00000
6 -26.4120 2.00000
7 -25.8238 2.00000
8 -25.8210 2.00000
9 -25.1645 2.00000
10 -25.1386 2.00000
11 -25.0519 2.00000
12 -25.0470 2.00000
13 -24.9274 2.00000
14 -24.9198 2.00000
15 -24.4998 2.00000
16 -24.4952 2.00000
17 -23.8904 2.00000
18 -23.8725 2.00000
19 -23.6784 2.00000
20 -23.6765 2.00000
21 -23.4629 2.00000
22 -23.3931 2.00000
23 -22.9884 2.00000
24 -22.9405 2.00000
25 -22.7774 2.00000
26 -22.7512 2.00000
27 -22.4914 2.00000
28 -22.4848 2.00000
29 -21.9766 2.00000
30 -21.9690 2.00000
31 -21.5855 2.00000
32 -21.5355 2.00000
33 -21.3772 2.00000
34 -21.3460 2.00000
35 -20.9285 2.00000
36 -20.8831 2.00000
37 -20.7834 2.00000
38 -20.7711 2.00000
39 -20.6726 2.00000
40 -20.6573 2.00000
41 -14.5422 2.00000
42 -14.5138 2.00000
43 -14.2512 2.00000
44 -14.2329 2.00000
45 -14.0980 2.00000
46 -13.9874 2.00000
47 -13.7559 2.00000
48 -13.7389 2.00000
49 -13.1501 2.00000
50 -13.0604 2.00000
51 -12.9133 2.00000
52 -12.8563 2.00000
53 -12.5568 2.00000
54 -12.4347 2.00000
55 -11.8880 2.00000
56 -11.8152 2.00000
57 -11.6288 2.00000
58 -11.6263 2.00000
59 -11.3101 2.00000
60 -11.2304 2.00000
61 -11.2275 2.00000
62 -11.1582 2.00000
63 -11.0540 2.00000
64 -11.0075 2.00000
65 -10.9445 2.00000
66 -10.8985 2.00000
67 -10.8114 2.00000
68 -10.7686 2.00000
69 -10.7653 2.00000
70 -10.7118 2.00000
71 -10.4777 2.00000
72 -10.4619 2.00000
73 -10.2797 2.00000
74 -10.2528 2.00000
75 -10.0813 2.00000
76 -10.0740 2.00000
77 -9.8801 2.00000
78 -9.8551 2.00000
79 -9.7889 2.00000
80 -9.6915 2.00000
81 -9.6623 2.00000
82 -9.5306 2.00000
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84 -9.2775 2.00000
85 -9.2529 2.00000
86 -9.1064 2.00000
87 -9.0612 2.00000
88 -9.0389 2.00000
89 -8.6360 2.00000
90 -8.5858 2.00000
91 -8.5658 2.00000
92 -8.4571 2.00000
93 -8.2395 2.00000
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95 -8.1957 2.00000
96 -8.1588 2.00000
97 -8.1149 2.00000
98 -8.0254 2.00000
99 -7.9891 2.00000
100 -7.9250 2.00000
101 -7.8286 2.00000
102 -7.7551 2.00000
103 -7.6673 2.00000
104 -7.6478 2.00000
105 -7.6213 2.00000
106 -7.6203 2.00000
107 -7.5047 2.00000
108 -7.4827 2.00000
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110 -7.3824 2.00000
111 -7.3814 2.00000
112 -7.2691 2.00000
113 -7.1626 2.00000
114 -7.1086 2.00000
115 -7.0258 2.00000
116 -6.9779 2.00000
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118 -6.8902 2.00000
119 -6.8028 2.00000
120 -6.7675 2.00000
121 -6.7291 2.00000
122 -6.6741 2.00000
123 -6.3406 2.00000
124 -6.2644 2.00000
125 -6.1425 2.00000
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128 -5.7216 2.00000
129 -5.4699 2.00000
130 -5.3999 2.00000
131 -5.3640 2.00000
132 -5.3189 2.00000
133 -5.2849 2.00000
134 -5.2700 2.00000
135 -5.1564 2.00000
136 -5.1336 2.00000
137 -5.0073 2.00000
138 -4.9660 2.00000
139 -4.8207 2.00000
140 -4.7950 2.00000
141 -4.7024 2.00000
142 -4.6748 2.00000
143 -4.4818 2.00000
144 -4.4589 2.00000
145 -4.3717 2.00000
146 -4.3713 2.00000
147 -4.2978 2.00000
148 -4.2906 2.00000
149 -4.1529 2.00000
150 -4.1102 2.00000
151 -3.7523 2.00000
152 -3.7035 2.00000
153 -3.4974 2.00000
154 -3.4910 2.00000
155 -2.7389 2.00000
156 -2.7118 2.00000
157 -2.5813 1.95468
158 -2.5695 1.90423
159 -2.5541 1.78143
160 -2.5303 1.42356
161 -2.5278 1.37457
162 -1.7294 0.00000
163 -1.2546 0.00000
164 -0.6367 0.00000
165 -0.4885 0.00000
166 -0.0558 0.00000
167 0.3688 0.00000
168 1.0212 0.00000
169 1.3570 0.00000
170 1.5731 0.00000
171 1.7472 0.00000
172 1.8623 0.00000
173 2.2108 0.00000
174 2.2936 0.00000
175 2.3979 0.00000
176 2.4348 0.00000
177 2.6378 0.00000
178 2.6900 0.00000
179 2.8054 0.00000
180 2.8730 0.00000
181 3.0191 0.00000
182 3.0973 0.00000
183 3.2905 0.00000
184 3.3779 0.00000
185 3.4265 0.00000
186 3.4315 0.00000
187 3.4868 0.00000
188 3.5036 0.00000
189 3.6112 0.00000
190 3.7001 0.00000
191 3.7980 0.00000
192 3.9809 0.00000
193 3.9958 0.00000
194 4.0373 0.00000
195 4.1006 0.00000
196 4.1266 0.00000
197 4.2824 0.00000
198 4.2937 0.00000
199 4.3346 0.00000
200 4.4010 0.00000
201 4.4935 0.00000
202 4.5567 0.00000
203 4.5700 0.00000
204 4.6206 0.00000
205 4.6725 0.00000
206 4.7207 0.00000
207 4.9008 0.00000
208 4.9071 0.00000
209 5.0989 0.00000
210 5.1679 0.00000
211 5.2268 0.00000
212 5.2421 0.00000
213 5.2993 0.00000
214 5.3677 0.00000
215 5.4623 0.00000
216 5.4662 0.00000
217 5.5511 0.00000
218 5.5668 0.00000
219 5.6053 0.00000
220 5.6592 0.00000
221 5.7399 0.00000
222 5.7672 0.00000
223 5.8079 0.00000
224 5.8655 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -27.8421 2.00000
2 -27.8421 2.00000
3 -26.6010 2.00000
4 -26.6010 2.00000
5 -26.4189 2.00000
6 -26.4189 2.00000
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11 -25.0496 2.00000
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30 -21.9700 2.00000
31 -21.5768 2.00000
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34 -21.3432 2.00000
35 -20.8906 2.00000
36 -20.8905 2.00000
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38 -20.7984 2.00000
39 -20.6633 2.00000
40 -20.6633 2.00000
41 -14.5264 2.00000
42 -14.5264 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
3.007 9.673 0.000 0.004 0.000 0.000 0.009 0.000
9.673 30.909 0.000 0.017 0.001 0.000 0.032 0.002
0.000 0.000 6.941 0.001 -0.000 10.368 0.001 -0.001
0.004 0.017 0.001 6.940 0.001 0.001 10.367 0.001
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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)
-----------------------------
Mg 5.710 1.364
S 5.570 1.683
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: 1289720
Edisp (eV): -4.96327
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77338.32850 77469.71249-83689.63659 -323.87903 1133.56756 393.05762
Hartree 82253.62472 82553.21659-76459.15478 -171.62071 515.80689 197.04800
E(xc) -1468.01018 -1469.70202 -1470.23324 -0.98878 3.49248 0.87594
Local ************************155872.23216 456.08751 -1485.57684 -535.55778
n-local -844.85247 -843.88461 -848.07943 0.71311 5.63998 1.68808
augment 207.36716 213.44206 214.54620 2.58495 -10.76976 -3.67269
Kinetic 6067.85925 6153.74569 6172.06179 36.85470 -160.60349 -53.28417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.81637 -6.97892 -6.23898 0.03255 0.14832 -0.01703
-------------------------------------------------------------------------------------
Total -2.65946 -0.08623 -1.76422 -0.21570 1.70514 0.13796
in kB -2.29565 -0.07443 -1.52288 -0.18620 1.47188 0.11909
external pressure = -1.30 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.394E+01 0.875E+01 0.992E+03 -.432E+01 -.905E+01 -.995E+03 0.264E-01 0.591E+00 0.198E+01 -.392E-01 0.123E-01 -.337E+00
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-.683E+02 -.729E+01 -.227E+03 0.745E+02 0.779E+01 0.232E+03 -.649E+01 -.484E+00 -.452E+01 0.883E-02 0.762E-03 0.110E-01
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-----------------------------------------------------------------------------------------------
0.664E+02 -.708E+01 -.100E+03 -.405E-12 0.100E-12 0.161E-11 -.663E+02 0.736E+01 0.123E+03 -.118E+00 -.269E+00 -.234E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.050087 -0.000782 -1.013168
3.60523 4.95029 15.29500 -0.050087 -0.000782 -1.013168
6.76878 8.91053 21.27450 -0.082266 0.129113 -1.107770
3.16354 3.96024 21.27450 -0.082266 0.129113 -1.107770
3.21976 8.12708 18.24119 -0.057455 -0.082523 -1.787652
3.99071 1.77351 12.34881 -0.397573 0.311674 -1.122805
6.82500 3.17678 18.24119 -0.057455 -0.082523 -1.787652
0.38547 6.72381 12.34881 -0.397573 0.311674 -1.122805
0.68005 2.16771 18.54004 0.111933 -0.074312 0.559301
6.53042 7.73288 12.04996 0.443809 -0.273395 0.175947
4.28528 7.11801 18.54004 0.111933 -0.074312 0.559301
2.92519 2.78258 12.04996 0.443809 -0.273395 0.175947
3.17987 9.14719 19.31135 -0.016108 0.516034 0.951410
4.03060 0.75340 11.27865 0.009190 0.320553 0.328590
6.78510 4.19690 19.31135 -0.016108 0.516034 0.951410
0.42537 5.70369 11.27865 0.009190 0.320553 0.328590
3.53700 8.77326 16.92067 -0.076528 -0.254635 0.967881
3.67347 1.12733 13.66933 0.002648 -0.284513 0.963101
7.14224 3.82296 16.92067 -0.076528 -0.254635 0.967881
0.06823 6.07763 13.66933 0.002648 -0.284513 0.963101
1.89539 7.44548 18.12294 0.061629 0.098425 0.546596
5.31508 2.45511 12.46706 -0.004011 0.037816 0.249231
5.50062 2.49518 18.12294 0.061629 0.098425 0.546596
1.70985 7.40541 12.46706 -0.004011 0.037816 0.249231
1.58847 0.70781 16.38946 0.071401 -0.002315 0.380843
5.62200 9.19278 14.20054 0.048456 0.074363 0.508738
5.19370 5.65810 16.38946 0.071401 -0.002315 0.380843
2.01677 4.24249 14.20054 0.048456 0.074363 0.508738
2.37590 5.00233 16.95806 -0.045962 -0.042228 0.463413
4.83457 4.89826 13.63194 -0.067475 -0.052115 0.485964
5.98113 0.05203 16.95806 -0.045962 -0.042228 0.463413
1.22934 9.84856 13.63194 -0.067475 -0.052115 0.485964
0.40072 7.92713 15.79183 0.114584 0.128024 0.652230
6.80975 1.97346 14.79817 0.011295 -0.035299 0.601787
4.00595 2.97683 15.79183 0.114584 0.128024 0.652230
3.20452 6.92376 14.79817 0.011295 -0.035299 0.601787
1.05854 0.31322 20.53549 -0.130378 0.049909 0.480938
1.05854 7.60726 22.01351 0.331742 -0.029937 0.585279
4.66378 5.26351 20.53549 -0.130378 0.049909 0.480938
4.66378 2.65696 22.01351 0.331742 -0.029937 0.585279
1.77318 5.28445 20.52403 0.158284 0.059913 0.503373
1.77318 2.63602 22.02497 -0.203295 0.359312 0.611653
5.37842 0.33415 20.52403 0.158284 0.059913 0.503373
5.37842 7.58632 22.02497 -0.203295 0.359312 0.611653
3.18250 5.10815 22.97910 0.205059 0.104590 0.206117
3.18250 2.81232 19.56990 0.009424 0.060068 0.485010
6.78774 0.15786 22.97910 0.205059 0.104590 0.206117
6.78774 7.76261 19.56990 0.009424 0.060068 0.485010
1.35905 1.22616 17.19492 0.094858 -0.087860 -0.227286
5.85142 8.67443 13.39508 -0.039524 -0.166140 -0.364644
4.96429 6.17645 17.19492 0.094858 -0.087860 -0.227286
2.24618 3.72414 13.39508 -0.039524 -0.166140 -0.364644
2.33469 0.09726 16.61138 -0.100995 0.121859 -0.165318
4.87578 9.80333 13.97862 -0.048346 0.055752 -0.175048
5.93992 5.04756 16.61138 -0.100995 0.121859 -0.165318
1.27055 4.85303 13.97862 -0.048346 0.055752 -0.175048
1.51617 4.51888 16.87672 0.082424 0.046102 -0.180019
5.69430 5.38171 13.71328 0.062005 0.088863 -0.213981
5.12141 9.46917 16.87672 0.082424 0.046102 -0.180019
2.08906 0.43142 13.71328 0.062005 0.088863 -0.213981
2.18513 5.81929 17.47167 -0.022752 -0.068622 -0.185802
5.02534 4.08130 13.11833 0.009966 -0.045000 -0.217567
5.79037 0.86900 17.47167 -0.022752 -0.068622 -0.185802
1.42010 9.03159 13.11833 0.009966 -0.045000 -0.217567
0.98930 7.66266 16.53308 -0.142834 0.022012 -0.408472
6.22117 2.23793 14.05692 -0.022454 0.015278 -0.406610
4.59454 2.71236 16.53308 -0.142834 0.022012 -0.408472
2.61593 7.18823 14.05692 -0.022454 0.015278 -0.406610
0.26598 7.16896 15.18459 -0.024094 -0.248511 -0.448553
6.94449 2.73163 15.40541 -0.011975 -0.101801 -0.369919
3.87121 2.21866 15.18459 -0.024094 -0.248511 -0.448553
3.33926 7.68193 15.40541 -0.011975 -0.101801 -0.369919
0.70634 0.92153 19.83272 -0.073088 0.165609 -0.319102
0.70634 6.99895 22.71628 -0.038710 0.193513 -0.117007
4.31157 5.87182 19.83272 -0.073088 0.165609 -0.319102
4.31157 2.04865 22.71628 -0.038710 0.193513 -0.117007
1.85955 9.79249 20.11583 0.259607 -0.135448 -0.289441
1.85955 8.02858 22.43317 -0.170008 -0.118909 -0.174098
5.46478 4.84219 20.11583 0.259607 -0.135448 -0.289441
5.46478 3.07828 22.43317 -0.170008 -0.118909 -0.174098
0.97219 4.95434 20.04907 -0.257964 -0.125384 -0.324597
0.97219 2.96614 22.49993 0.259809 -0.190191 -0.197778
4.57742 0.00404 20.04907 -0.257964 -0.125384 -0.324597
4.57742 7.91643 22.49993 0.259809 -0.190191 -0.197778
1.53959 6.13840 20.95581 0.047955 -0.148304 -0.301337
1.53959 1.78207 21.59319 -0.139424 -0.371579 -0.366703
5.14483 1.18810 20.95581 0.047955 -0.148304 -0.301337
5.14483 6.73237 21.59319 -0.139424 -0.371579 -0.366703
2.36713 5.22876 23.51604 0.126934 -0.007647 0.200720
2.36713 2.69171 19.03296 -0.147908 -0.017545 -0.199785
5.97237 0.27847 23.51604 0.126934 -0.007647 0.200720
5.97237 7.64200 19.03296 -0.147908 -0.017545 -0.199785
0.37130 0.21622 23.56161 -0.325409 0.009388 0.025275
0.37130 7.70425 18.98739 0.173611 -0.003176 -0.248940
3.97654 5.16651 23.56161 -0.325409 0.009388 0.025275
3.97654 2.75396 18.98739 0.173611 -0.003176 -0.248940
-----------------------------------------------------------------------------------
total drift: -0.013243 0.008118 -0.007500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.1233802508 eV
energy without entropy= -500.0504329419 energy(sigma->0) = -500.08690660
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1007267E+01 (-0.1578197E+02)
number of electron 320.0000003 magnetization
augmentation part 24.4523419 magnetization
free energy = -0.494152854135E+03 energy without entropy= -0.494107825352E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2367884E+01 (-0.7090447E+00)
number of electron 320.0000003 magnetization
augmentation part 23.6916543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4749
0.4749
free energy = -0.496520737810E+03 energy without entropy= -0.496509401234E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1110643E+01 (-0.2795903E+00)
number of electron 320.0000003 magnetization
augmentation part 24.6059280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8661
1.4992 0.2331
free energy = -0.495410095160E+03 energy without entropy= -0.495410095160E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.6138143E+00 (-0.4520494E-01)
number of electron 320.0000003 magnetization
augmentation part 24.5211427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
0.2543 0.9027 2.0418
free energy = -0.494796280887E+03 energy without entropy= -0.494789299868E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.3914071E+00 (-0.3715835E-01)
number of electron 320.0000003 magnetization
augmentation part 24.1599916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
2.1002 0.8952 0.2631 0.3418
free energy = -0.494404873832E+03 energy without entropy= -0.494347104864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4784758E-01 (-0.1104221E-01)
number of electron 320.0000003 magnetization
augmentation part 24.1869214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8175
2.1838 0.8897 0.2500 0.4122 0.3520
free energy = -0.494357026248E+03 energy without entropy= -0.494291483143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.3985307E-02 (-0.1731712E-01)
number of electron 320.0000003 magnetization
augmentation part 24.3190803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
2.2102 0.8843 0.2544 0.4200 0.4200 0.0878
free energy = -0.494361011555E+03 energy without entropy= -0.494307804597E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1778081E-01 (-0.1094114E-01)
number of electron 320.0000003 magnetization
augmentation part 24.3654462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
2.2859 0.7985 0.7985 0.7626 0.2469 0.2999 0.0713
free energy = -0.494343230744E+03 energy without entropy= -0.494288544289E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2302872E-01 (-0.1166259E-02)
number of electron 320.0000003 magnetization
augmentation part 24.1814825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8137
2.3459 1.1678 1.1678 0.9221 0.2469 0.2940 0.2940 0.0710
free energy = -0.494366259465E+03 energy without entropy= -0.494305578840E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3553628E-01 (-0.1655353E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2543913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
2.5314 1.6630 1.3302 0.8856 0.8856 0.2465 0.3087 0.3087 0.0710
free energy = -0.494330723187E+03 energy without entropy= -0.494261745112E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4228447E-03 (-0.1831985E-02)
number of electron 320.0000003 magnetization
augmentation part 24.3152338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
2.6683 1.6617 1.1181 0.9273 0.9273 0.4890 0.2466 0.3088 0.3088 0.0710
free energy = -0.494331146032E+03 energy without entropy= -0.494267200654E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2130219E-02 (-0.2246750E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2746872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
2.7086 1.6028 1.0938 0.9795 0.9795 0.4951 0.4951 0.2466 0.3100 0.3100
0.0710
free energy = -0.494329015813E+03 energy without entropy= -0.494260683985E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3075309E-03 (-0.1671224E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2989951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
2.7027 1.5883 1.0853 1.0853 1.1044 0.7903 0.7903 0.3087 0.3087 0.2466
0.3795 0.0710
free energy = -0.494329323344E+03 energy without entropy= -0.494262670621E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1095675E-03 (-0.5448693E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2862949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
2.7052 1.5350 1.5350 1.5621 1.1339 0.8608 0.8608 0.3089 0.3089 0.2466
0.4339 0.3919 0.0710
free energy = -0.494329213776E+03 energy without entropy= -0.494261499196E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.5937398E-04 (-0.3218265E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2812947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
2.9599 1.9542 1.5828 1.5828 0.9433 0.9433 0.9585 0.7360 0.3089 0.3089
0.2466 0.4038 0.4038 0.0710
free energy = -0.494329273150E+03 energy without entropy= -0.494261134754E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1385550E-03 (-0.4503760E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2803526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
3.5261 2.2897 1.4959 1.4959 1.2217 1.2217 0.8308 0.8308 0.8164 0.3089
0.3089 0.2466 0.4028 0.4028 0.0710
free energy = -0.494329411705E+03 energy without entropy= -0.494261253437E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2481972E-03 (-0.4954892E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2911846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
3.7253 2.3003 1.7155 1.7155 1.1009 1.1009 0.9492 0.8306 0.8306 0.6875
0.2466 0.3089 0.3089 0.4107 0.4107 0.0710
free energy = -0.494329659902E+03 energy without entropy= -0.494262265251E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4135643E-04 (-0.5251623E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2776162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
3.8678 2.4648 1.7412 1.7412 1.3426 1.1150 1.0091 1.0091 0.8679 0.8679
0.2466 0.3089 0.3089 0.5124 0.4564 0.3942 0.0710
free energy = -0.494329618546E+03 energy without entropy= -0.494261333235E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5201662E-04 (-0.2048751E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2831796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
4.0901 2.5844 1.7770 1.7770 1.7139 1.0443 1.0443 1.0188 0.8432 0.8432
0.6783 0.2466 0.3089 0.3089 0.5269 0.4506 0.3937 0.0710
free energy = -0.494329670563E+03 energy without entropy= -0.494261723067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.6586755E-04 (-0.7262041E-06)
number of electron 320.0000003 magnetization
augmentation part 24.2834978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
4.3795 2.5484 2.0413 1.6657 1.6657 1.0691 1.0691 1.0826 1.0826 0.8041
0.8041 0.8060 0.2466 0.3089 0.3089 0.5068 0.4567 0.3935 0.0710
free energy = -0.494329736430E+03 energy without entropy= -0.494261809101E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5566005E-04 (-0.5215524E-06)
number of electron 320.0000003 magnetization
augmentation part 24.2820145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
4.7281 2.6780 2.3932 1.7666 1.7666 1.6220 1.0356 1.0356 1.0521 0.8723
0.8723 0.7522 0.7522 0.2466 0.3089 0.3089 0.5155 0.4541 0.3937 0.0710
free energy = -0.494329792090E+03 energy without entropy= -0.494261767864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5630959E-04 (-0.3781293E-06)
number of electron 320.0000003 magnetization
augmentation part 24.2817679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
5.1457 3.0368 2.3821 1.7509 1.7509 1.5944 1.0226 1.0226 1.1277 0.9001
0.9001 0.8270 0.8270 0.7715 0.2466 0.3089 0.3089 0.5107 0.4551 0.3937
0.0710
free energy = -0.494329848400E+03 energy without entropy= -0.494261811844E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2679937E-04 (-0.1224614E-06)
number of electron 320.0000003 magnetization
augmentation part 24.2820204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
5.6225 3.6097 2.4788 2.0287 1.6827 1.6827 1.6348 1.0431 1.0431 0.9681
0.9681 0.9095 0.9095 0.7879 0.7879 0.0710 0.2466 0.3089 0.3089 0.5131
0.4547 0.3937
free energy = -0.494329875199E+03 energy without entropy= -0.494261852554E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2010182E-04 (-0.1417459E-06)
number of electron 320.0000003 magnetization
augmentation part 24.2822080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
6.8058 4.0859 2.6925 2.1069 1.7055 1.7055 1.2481 1.2481 1.0544 1.0544
1.1945 0.8894 0.8894 0.9253 0.7931 0.7931 0.0710 0.2466 0.3089 0.3089
0.5130 0.3937 0.4547
free energy = -0.494329895301E+03 energy without entropy= -0.494261882233E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5754158E-05 (-0.4910068E-07)
number of electron 320.0000003 magnetization
augmentation part 24.2822080 magnetization
free energy = -0.494329901055E+03 energy without entropy= -0.494261884837E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5528 2 -41.5528 3 -44.5292 4 -44.5292 5 -99.8788
6 -96.3851 7 -99.8788 8 -96.3851 9 -79.3949 10 -76.1987
11 -79.3949 12 -76.1986 13 -78.8745 14 -76.0548 15 -78.8745
16 -76.0548 17 -80.1784 18 -76.5515 19 -80.1784 20 -76.5515
21 -79.5908 22 -76.4185 23 -79.5908 24 -76.4185 25 -78.7367
26 -77.0041 27 -78.7367 28 -77.0041 29 -78.8423 30 -76.6771
31 -78.8423 32 -76.6771 33 -78.2256 34 -77.7394 35 -78.2256
36 -77.7394 37 -80.3954 38 -81.9775 39 -80.3954 40 -81.9775
41 -80.1966 42 -81.0470 43 -80.1966 44 -81.0470 45 -81.7415
46 -80.0252 47 -81.7415 48 -80.0252 49 -42.4648 50 -40.2882
51 -42.4648 52 -40.2882 53 -42.4905 54 -40.4056 55 -42.4905
56 -40.4056 57 -42.4764 58 -40.0777 59 -42.4764 60 -40.0777
61 -42.6079 62 -40.1761 63 -42.6079 64 -40.1761 65 -42.1785
66 -40.9647 67 -42.1785 68 -40.9647 69 -41.5065 70 -41.7592
71 -41.5065 72 -41.7592 73 -43.3238 74 -45.6089 75 -43.3238
76 -45.6089 77 -42.9664 78 -45.7230 79 -42.9664 80 -45.7230
81 -42.8983 82 -45.3724 83 -42.8983 84 -45.3724 85 -44.2446
86 -43.7614 87 -44.2446 88 -43.7614 89 -45.2661 90 -43.1909
91 -45.2661 92 -43.1908 93 -45.6160 94 -43.1255 95 -45.6160
96 -43.1255
E-fermi : -2.3102 XC(G=0): -4.4409 alpha+bet : -3.1374
Fermi energy: -2.3102485479
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.6110 2.00000
2 -28.6030 2.00000
3 -26.7491 2.00000
4 -26.7307 2.00000
5 -26.3789 2.00000
6 -26.3667 2.00000
7 -25.6623 2.00000
8 -25.6602 2.00000
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10 -25.0314 2.00000
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21 -23.5880 2.00000
22 -23.5323 2.00000
23 -23.3994 2.00000
24 -23.3596 2.00000
25 -22.9187 2.00000
26 -22.9137 2.00000
27 -22.8561 2.00000
28 -22.8344 2.00000
29 -22.3769 2.00000
30 -22.3715 2.00000
31 -21.7212 2.00000
32 -21.6566 2.00000
33 -21.4276 2.00000
34 -21.3519 2.00000
35 -20.8579 2.00000
36 -20.7433 2.00000
37 -20.6457 2.00000
38 -20.6423 2.00000
39 -20.4542 2.00000
40 -20.4442 2.00000
41 -14.6217 2.00000
42 -14.5901 2.00000
43 -14.4138 2.00000
44 -14.3985 2.00000
45 -14.3007 2.00000
46 -14.0803 2.00000
47 -13.5709 2.00000
48 -13.5486 2.00000
49 -12.9622 2.00000
50 -12.8801 2.00000
51 -12.8591 2.00000
52 -12.7579 2.00000
53 -12.4773 2.00000
54 -12.4618 2.00000
55 -12.2233 2.00000
56 -12.0295 2.00000
57 -11.8153 2.00000
58 -11.7414 2.00000
59 -11.7174 2.00000
60 -11.6213 2.00000
61 -11.5438 2.00000
62 -11.4757 2.00000
63 -11.4166 2.00000
64 -11.2821 2.00000
65 -11.1272 2.00000
66 -11.0626 2.00000
67 -11.0444 2.00000
68 -10.9352 2.00000
69 -10.7261 2.00000
70 -10.6026 2.00000
71 -10.5919 2.00000
72 -10.5211 2.00000
73 -10.4572 2.00000
74 -10.3791 2.00000
75 -10.3523 2.00000
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78 -9.9087 2.00000
79 -9.8827 2.00000
80 -9.8651 2.00000
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85 -9.4259 2.00000
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87 -9.0531 2.00000
88 -9.0365 2.00000
89 -8.9531 2.00000
90 -8.9382 2.00000
91 -8.8998 2.00000
92 -8.4981 2.00000
93 -8.3797 2.00000
94 -8.2435 2.00000
95 -8.2385 2.00000
96 -8.1850 2.00000
97 -8.1428 2.00000
98 -8.1258 2.00000
99 -8.0615 2.00000
100 -8.0391 2.00000
101 -7.9981 2.00000
102 -7.9680 2.00000
103 -7.8320 2.00000
104 -7.8025 2.00000
105 -7.7952 2.00000
106 -7.7149 2.00000
107 -7.6801 2.00000
108 -7.5638 2.00000
109 -7.5048 2.00000
110 -7.4376 2.00000
111 -7.4227 2.00000
112 -7.4202 2.00000
113 -7.3496 2.00000
114 -7.3263 2.00000
115 -7.2678 2.00000
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117 -7.1626 2.00000
118 -7.1425 2.00000
119 -7.0508 2.00000
120 -7.0209 2.00000
121 -6.9278 2.00000
122 -6.8437 2.00000
123 -6.5942 2.00000
124 -6.4561 2.00000
125 -6.3537 2.00000
126 -6.1893 2.00000
127 -6.0210 2.00000
128 -6.0114 2.00000
129 -5.8929 2.00000
130 -5.8750 2.00000
131 -5.7864 2.00000
132 -5.7180 2.00000
133 -5.6868 2.00000
134 -5.6419 2.00000
135 -5.5493 2.00000
136 -5.5266 2.00000
137 -5.2988 2.00000
138 -5.0847 2.00000
139 -4.7790 2.00000
140 -4.7783 2.00000
141 -4.7161 2.00000
142 -4.6816 2.00000
143 -4.5061 2.00000
144 -4.4743 2.00000
145 -4.3765 2.00000
146 -4.3304 2.00000
147 -4.1707 2.00000
148 -4.1583 2.00000
149 -4.1459 2.00000
150 -4.1406 2.00000
151 -3.9837 2.00000
152 -3.9042 2.00000
153 -3.5951 2.00000
154 -3.5898 2.00000
155 -2.7150 2.00000
156 -2.6335 2.00000
157 -2.5764 2.00000
158 -2.4103 1.99535
159 -2.3841 1.96318
160 -2.3270 1.36446
161 -2.3239 1.30114
162 -1.4249 0.00000
163 -1.1602 0.00000
164 -0.2468 0.00000
165 0.1599 0.00000
166 0.5451 0.00000
167 0.7605 0.00000
168 0.8048 0.00000
169 1.4230 0.00000
170 1.4540 0.00000
171 1.5845 0.00000
172 1.6746 0.00000
173 1.8547 0.00000
174 1.8824 0.00000
175 2.1540 0.00000
176 2.3182 0.00000
177 2.3561 0.00000
178 2.4241 0.00000
179 2.6195 0.00000
180 2.7011 0.00000
181 2.8640 0.00000
182 2.9503 0.00000
183 2.9746 0.00000
184 3.1286 0.00000
185 3.2841 0.00000
186 3.3385 0.00000
187 3.5561 0.00000
188 3.6547 0.00000
189 3.7281 0.00000
190 3.7586 0.00000
191 3.8037 0.00000
192 3.8851 0.00000
193 3.9144 0.00000
194 4.0208 0.00000
195 4.0916 0.00000
196 4.1041 0.00000
197 4.1848 0.00000
198 4.2144 0.00000
199 4.3286 0.00000
200 4.3724 0.00000
201 4.3841 0.00000
202 4.5340 0.00000
203 4.5538 0.00000
204 4.7136 0.00000
205 4.7592 0.00000
206 4.8340 0.00000
207 4.8960 0.00000
208 4.9633 0.00000
209 5.0385 0.00000
210 5.0591 0.00000
211 5.1961 0.00000
212 5.2211 0.00000
213 5.2251 0.00000
214 5.2504 0.00000
215 5.3422 0.00000
216 5.3996 0.00000
217 5.5572 0.00000
218 5.5726 0.00000
219 5.6127 0.00000
220 5.6156 0.00000
221 5.7157 0.00000
222 5.7973 0.00000
223 5.8741 0.00000
224 5.8968 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.6083 2.00000
2 -28.6043 2.00000
3 -26.7437 2.00000
4 -26.7345 2.00000
5 -26.3763 2.00000
6 -26.3701 2.00000
7 -25.6625 2.00000
8 -25.6614 2.00000
9 -25.0298 2.00000
10 -25.0144 2.00000
11 -24.8883 2.00000
12 -24.8828 2.00000
13 -24.8598 2.00000
14 -24.8166 2.00000
15 -24.7505 2.00000
16 -24.7430 2.00000
17 -24.4742 2.00000
18 -24.4739 2.00000
19 -23.9083 2.00000
20 -23.8828 2.00000
21 -23.5838 2.00000
22 -23.5552 2.00000
23 -23.3741 2.00000
24 -23.3523 2.00000
25 -22.9225 2.00000
26 -22.9204 2.00000
27 -22.8479 2.00000
28 -22.8375 2.00000
29 -22.3772 2.00000
30 -22.3745 2.00000
31 -21.6946 2.00000
32 -21.6606 2.00000
33 -21.4255 2.00000
34 -21.3914 2.00000
35 -20.8271 2.00000
36 -20.7747 2.00000
37 -20.6357 2.00000
38 -20.6312 2.00000
39 -20.4532 2.00000
40 -20.4481 2.00000
41 -14.6067 2.00000
42 -14.5894 2.00000
43 -14.4162 2.00000
44 -14.4011 2.00000
45 -14.3263 2.00000
46 -14.2417 2.00000
47 -13.5712 2.00000
48 -13.5592 2.00000
49 -12.9459 2.00000
50 -12.8804 2.00000
51 -12.7698 2.00000
52 -12.6364 2.00000
53 -12.5783 2.00000
54 -12.4206 2.00000
55 -12.2308 2.00000
56 -12.2030 2.00000
57 -11.7474 2.00000
58 -11.7219 2.00000
59 -11.6160 2.00000
60 -11.5865 2.00000
61 -11.4881 2.00000
62 -11.4584 2.00000
63 -11.2752 2.00000
64 -11.1993 2.00000
65 -11.1211 2.00000
66 -11.0848 2.00000
67 -11.0078 2.00000
68 -10.9615 2.00000
69 -10.8176 2.00000
70 -10.8151 2.00000
71 -10.5567 2.00000
72 -10.5224 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289696
Edisp (eV): -4.95793
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77132.31005 77215.27467-83433.66040 -277.42398 1008.48833 351.73784
Hartree 82012.30537 82307.74278-76202.11622 -166.64758 497.42230 191.83606
E(xc) -1468.16811 -1469.95566 -1470.33876 -0.89270 3.34800 0.83052
Local ************************155364.83658 411.21202 -1357.89670 -495.13756
n-local -844.22190 -844.98192 -844.93262 2.91776 0.05811 0.10523
augment 207.34419 213.63974 214.62843 2.49638 -10.82884 -3.69253
Kinetic 6068.28073 6160.26603 6169.52517 31.09469 -149.66508 -49.90790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.78513 -6.96898 -6.19708 0.04304 0.13537 -0.01215
-------------------------------------------------------------------------------------
Total -0.52349 -0.83977 4.48376 2.79964 -8.93853 -4.24048
in kB -0.45188 -0.72489 3.87039 2.41666 -7.71576 -3.66039
external pressure = 0.90 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.663E+02 -.833E+01 -.153E+03 0.512E-12 -.543E-12 0.838E-12 -.663E+02 0.833E+01 0.153E+03 0.335E-03 -.322E-03 -.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.048700 -0.075468 -1.295967
3.60523 4.95029 15.29500 -0.048700 -0.075468 -1.295967
6.76481 8.91676 21.22106 -0.039609 0.207626 -0.307531
3.15958 3.96646 21.22106 -0.039609 0.207626 -0.307531
3.21699 8.12310 18.15494 -0.371180 -1.164993 8.133121
3.99071 1.77351 12.34881 -0.466098 0.320765 -1.628571
6.82222 3.17280 18.15494 -0.371180 -1.164993 8.133121
0.38547 6.72381 12.34881 -0.466098 0.320765 -1.628571
0.68545 2.16413 18.56702 -0.450973 0.473931 -0.525047
6.53042 7.73288 12.04996 0.469063 -0.288290 0.305525
4.29068 7.11442 18.56702 -0.450973 0.473931 -0.525047
2.92519 2.78258 12.04996 0.469063 -0.288290 0.305525
3.17909 9.17209 19.35725 0.067830 -1.090458 -1.554566
4.03060 0.75340 11.27865 0.007982 0.418006 0.500808
6.78433 4.22179 19.35725 0.067830 -1.090458 -1.554566
0.42537 5.70369 11.27865 0.007982 0.418006 0.500808
3.53331 8.76097 16.96737 1.114970 2.098146 -4.388578
3.67347 1.12733 13.66933 0.001012 -0.363683 1.318080
7.13854 3.81068 16.96737 1.114970 2.098146 -4.388578
0.06823 6.07763 13.66933 0.001012 -0.363683 1.318080
1.89836 7.45023 18.14931 -0.230213 -0.123323 -0.303618
5.31508 2.45511 12.46706 0.074986 0.068222 0.436077
5.50360 2.49993 18.14931 -0.230213 -0.123323 -0.303618
1.70985 7.40541 12.46706 0.074986 0.068222 0.436077
1.58847 0.70781 16.38946 0.250628 -0.172514 0.381081
5.62200 9.19278 14.20054 0.046794 0.090862 0.683215
5.19370 5.65810 16.38946 0.250628 -0.172514 0.381081
2.01677 4.24249 14.20054 0.046794 0.090862 0.683215
2.37590 5.00233 16.95806 -0.271833 -0.117478 0.463019
4.83457 4.89826 13.63194 -0.103313 -0.020555 0.631695
5.98113 0.05203 16.95806 -0.271833 -0.117478 0.463019
1.22934 9.84856 13.63194 -0.103313 -0.020555 0.631695
0.40072 7.92713 15.79183 0.172061 0.185897 0.823217
6.80975 1.97346 14.79817 0.099425 0.051184 0.915807
4.00595 2.97683 15.79183 0.172061 0.185897 0.823217
3.20452 6.92376 14.79817 0.099425 0.051184 0.915807
1.05225 0.31562 20.55870 0.290817 0.465376 -0.797782
1.07455 7.60581 22.04174 -0.701495 0.037015 -0.903102
4.65749 5.26592 20.55870 0.290817 0.465376 -0.797782
4.67978 2.65552 22.04174 -0.701495 0.037015 -0.903102
1.78082 5.28734 20.54831 -0.676047 -1.150467 -0.713796
1.76338 2.65336 22.05448 1.372562 -1.856126 -1.343353
5.38605 0.33704 20.54831 -0.676047 -1.150467 -0.713796
5.36861 7.60365 22.05448 1.372562 -1.856126 -1.343353
3.19240 5.11320 22.98904 -0.869722 -0.000972 -0.502255
3.18296 2.81522 19.59330 0.131679 -0.300400 -1.229883
6.79763 0.16290 22.98904 -0.869722 -0.000972 -0.502255
6.78819 7.76551 19.59330 0.131679 -0.300400 -1.229883
1.35905 1.22616 17.19492 0.114995 -0.074981 -0.052221
5.85142 8.67443 13.39508 0.021454 -0.243711 -0.480682
4.96429 6.17645 17.19492 0.114995 -0.074981 -0.052221
2.24618 3.72414 13.39508 0.021454 -0.243711 -0.480682
2.33469 0.09726 16.61138 -0.381420 0.435223 -0.252024
4.87578 9.80333 13.97862 -0.110275 0.127471 -0.240444
5.93992 5.04756 16.61138 -0.381420 0.435223 -0.252024
1.27055 4.85303 13.97862 -0.110275 0.127471 -0.240444
1.51617 4.51888 16.87672 0.444832 0.235159 -0.204740
5.69430 5.38171 13.71328 0.112331 0.120267 -0.268187
5.12141 9.46917 16.87672 0.444832 0.235159 -0.204740
2.08906 0.43142 13.71328 0.112331 0.120267 -0.268187
2.18513 5.81929 17.47167 -0.048936 -0.113069 -0.128155
5.02534 4.08130 13.11833 0.005327 -0.118861 -0.275839
5.79037 0.86900 17.47167 -0.048936 -0.113069 -0.128155
1.42010 9.03159 13.11833 0.005327 -0.118861 -0.275839
0.98930 7.66266 16.53308 -0.233429 -0.005315 -0.434405
6.22117 2.23793 14.05692 -0.135823 0.055594 -0.594907
4.59454 2.71236 16.53308 -0.233429 -0.005315 -0.434405
2.61593 7.18823 14.05692 -0.135823 0.055594 -0.594907
0.26598 7.16896 15.18459 -0.039261 -0.332424 -0.624802
6.94449 2.73163 15.40541 -0.028078 -0.222989 -0.681026
3.87121 2.21866 15.18459 -0.039261 -0.332424 -0.624802
3.33926 7.68193 15.40541 -0.028078 -0.222989 -0.681026
0.70281 0.92951 19.81733 0.183024 -0.355192 0.521124
0.70447 7.00828 22.71063 -0.268069 -0.298919 0.587423
4.30805 5.87981 19.81733 0.183024 -0.355192 0.521124
4.30971 2.05799 22.71063 -0.268069 -0.298919 0.587423
1.87207 9.78595 20.10187 -0.176730 0.055310 0.072063
1.85134 8.02284 22.42477 0.929645 0.406981 0.490423
5.47730 4.83566 20.10187 -0.176730 0.055310 0.072063
5.45658 3.07254 22.42477 0.929645 0.406981 0.490423
0.95974 4.94829 20.03341 0.477752 0.085037 0.201656
0.98472 2.95696 22.49039 -1.527460 0.535418 0.806596
4.56498 -0.00201 20.03341 0.477752 0.085037 0.201656
4.58996 7.90726 22.49039 -1.527460 0.535418 0.806596
1.54191 6.13124 20.94127 -0.127491 0.800576 0.213940
1.53287 1.76415 21.57550 0.189580 1.031519 0.420191
5.14714 1.18095 20.94127 -0.127491 0.800576 0.213940
5.13810 6.71444 21.57550 0.189580 1.031519 0.420191
2.37326 5.22840 23.52572 0.269870 -0.054850 0.081513
2.36000 2.69086 19.02332 0.454510 0.076718 0.464191
5.97849 0.27810 23.52572 0.269870 -0.054850 0.081513
5.96523 7.64116 19.02332 0.454510 0.076718 0.464191
0.35561 0.21667 23.56283 0.607613 0.071059 0.700887
0.37968 7.70410 18.97538 -0.604586 0.091675 0.579828
3.96084 5.16697 23.56283 0.607613 0.071059 0.700887
3.98492 2.75381 18.97538 -0.604586 0.091675 0.579828
-----------------------------------------------------------------------------------
total drift: -0.000142 -0.000194 -0.002477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -499.2878322342 eV
energy without entropy= -499.2198160163 energy(sigma->0) = -499.25382413
d Force =-0.8747986E+00[-0.278E+01, 0.103E+01] d Energy =-0.8355480E+00-0.393E-01
d Force = 0.2043997E+03[ 0.200E+03, 0.209E+03] d Ewald = 0.2044798E+03-0.801E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.835548 1 .order 0.874799 -1.025535 2.775132
(g-gl).g = 0.103E+01 g.g = 0.103E+01 gl.gl = 0.000E+00
g(Force) = 0.103E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.28239 (harmonic = 0.26983) maximal distance =0.01318553
next E = -500.269063 (d E = -0.14568)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8957464E+00 (-0.8135038E+01)
number of electron 319.9999993 magnetization
augmentation part 24.2127062 magnetization
free energy = -0.495225641695E+03 energy without entropy= -0.495160842599E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.7216436E+00 (-0.4506520E+00)
number of electron 319.9999993 magnetization
augmentation part 24.5928049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
0.6596
free energy = -0.495947285295E+03 energy without entropy= -0.495944671298E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.2956951E+00 (-0.7859364E-01)
number of electron 319.9999992 magnetization
augmentation part 23.9087092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
1.3909 0.2067
free energy = -0.496242980444E+03 energy without entropy= -0.496194688669E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.9116222E+00 (-0.4020186E-01)
number of electron 319.9999993 magnetization
augmentation part 24.2194146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
1.6445 0.7438 0.2080
free energy = -0.495331358261E+03 energy without entropy= -0.495254565280E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1477239E+00 (-0.7346738E-01)
number of electron 319.9999993 magnetization
augmentation part 24.4892620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
2.1810 1.0395 0.2284 0.3669
free energy = -0.495479082202E+03 energy without entropy= -0.495460928451E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1847513E-01 (-0.5662226E-01)
number of electron 319.9999993 magnetization
augmentation part 24.2074143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
2.2957 1.0679 0.3879 0.2222 0.1376
free energy = -0.495460607073E+03 energy without entropy= -0.495441093401E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.8163911E-01 (-0.4650060E-01)
number of electron 319.9999993 magnetization
augmentation part 24.2081878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
2.3859 1.0470 0.6141 0.4454 0.2289 0.0807
free energy = -0.495378967966E+03 energy without entropy= -0.495339341727E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.5943624E-01 (-0.2584174E-01)
number of electron 319.9999993 magnetization
augmentation part 24.3449851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7720
2.4589 1.0521 0.6245 0.6245 0.3342 0.2329 0.0768
free energy = -0.495319531722E+03 energy without entropy= -0.495258313349E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.7633220E-02 (-0.3336654E-02)
number of electron 319.9999993 magnetization
augmentation part 24.2376194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.4890 1.0321 0.7059 0.7059 0.3157 0.3157 0.2336 0.0768
free energy = -0.495311898502E+03 energy without entropy= -0.495246426237E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4426900E-02 (-0.3909935E-03)
number of electron 319.9999993 magnetization
augmentation part 24.3019736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8147
2.5946 1.1466 1.1466 1.0672 0.4091 0.4091 0.2412 0.2412 0.0768
free energy = -0.495307471602E+03 energy without entropy= -0.495237823967E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3544224E-03 (-0.4729863E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2536724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8046
2.6685 1.2348 1.2348 1.0834 0.4996 0.3927 0.3927 0.2310 0.2310 0.0768
free energy = -0.495307826024E+03 energy without entropy= -0.495236509444E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1220007E-02 (-0.2722834E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2642922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
2.7446 1.5653 1.1245 0.9078 0.9078 0.4036 0.4036 0.3786 0.2330 0.2330
0.0768
free energy = -0.495306606018E+03 energy without entropy= -0.495234714136E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.3868243E-03 (-0.2445682E-03)
number of electron 319.9999993 magnetization
augmentation part 24.3078244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
2.7716 1.6184 1.0810 1.0088 1.0088 0.6178 0.3971 0.3971 0.3093 0.2339
0.2339 0.0768
free energy = -0.495306992842E+03 energy without entropy= -0.495236017422E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.6997769E-03 (-0.4824285E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2731349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
2.8775 1.9390 1.2023 1.2023 0.8975 0.8975 0.5685 0.3830 0.3830 0.0768
0.2358 0.2358 0.2457
free energy = -0.495306293065E+03 energy without entropy= -0.495233764582E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1553749E-03 (-0.2267558E-03)
number of electron 319.9999993 magnetization
augmentation part 24.2666031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
2.9713 2.1662 1.2745 1.2745 0.8732 0.8732 0.5776 0.3915 0.3915 0.0768
0.2336 0.2336 0.2905 0.2616
free energy = -0.495306448440E+03 energy without entropy= -0.495234348275E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3363903E-03 (-0.1087577E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2766586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
2.9814 2.4089 1.3875 1.3875 0.9166 0.9166 0.5945 0.5945 0.3932 0.3932
0.4128 0.0768 0.2344 0.2344 0.2542
free energy = -0.495306112050E+03 energy without entropy= -0.495234060010E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3652008E-04 (-0.1426702E-04)
number of electron 319.9999993 magnetization
augmentation part 24.2805966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
3.2827 2.6565 1.4100 1.4100 0.9978 0.9978 0.6775 0.6775 0.6410 0.3908
0.3908 0.0768 0.3618 0.2343 0.2343 0.2558
free energy = -0.495306075529E+03 energy without entropy= -0.495233957540E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2511926E-04 (-0.2290698E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2815364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
3.5918 2.6751 1.4638 1.3095 1.1349 1.1349 0.7451 0.7451 0.5959 0.5959
0.0768 0.3906 0.3906 0.3647 0.2343 0.2343 0.2557
free energy = -0.495306100649E+03 energy without entropy= -0.495233995601E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2295565E-04 (-0.1976629E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2826167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
4.1818 2.6065 1.5571 1.5571 1.1033 0.9909 0.9909 0.8559 0.8559 0.5755
0.5755 0.0768 0.3906 0.3906 0.3660 0.2343 0.2343 0.2556
free energy = -0.495306123604E+03 energy without entropy= -0.495234001008E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3709049E-04 (-0.1097728E-05)
number of electron 319.9999993 magnetization
augmentation part 24.2848447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
4.4199 2.4598 1.9521 1.9521 1.1792 1.1792 1.0200 0.9035 0.9035 0.5992
0.5992 0.6310 0.0768 0.3907 0.3907 0.3657 0.2343 0.2343 0.2557
free energy = -0.495306160695E+03 energy without entropy= -0.495234054204E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2227101E-04 (-0.7456962E-06)
number of electron 319.9999993 magnetization
augmentation part 24.2832220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
4.6141 2.4105 2.4105 1.9819 1.2285 1.2285 1.0874 0.9123 0.9123 0.6482
0.6482 0.6201 0.6201 0.0768 0.3907 0.3907 0.3661 0.2343 0.2343 0.2557
free energy = -0.495306182966E+03 energy without entropy= -0.495234053938E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2068390E-04 (-0.1522767E-06)
number of electron 319.9999993 magnetization
augmentation part 24.2832645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
4.9983 2.6226 2.6226 2.1403 1.3817 1.3817 1.0339 1.0339 0.9604 0.8090
0.8090 0.6450 0.6026 0.6026 0.0768 0.3907 0.3907 0.3659 0.2343 0.2343
0.2557
free energy = -0.495306203650E+03 energy without entropy= -0.495234072310E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1863558E-04 (-0.1165990E-06)
number of electron 319.9999993 magnetization
augmentation part 24.2823799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
5.1550 3.1517 2.4899 2.4899 1.4420 1.4420 1.2397 1.2397 0.8957 0.8957
0.8256 0.8256 0.6540 0.6058 0.6058 0.0768 0.3907 0.3907 0.3660 0.2343
0.2343 0.2557
free energy = -0.495306222285E+03 energy without entropy= -0.495234081385E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1296284E-04 (-0.1254839E-06)
number of electron 319.9999993 magnetization
augmentation part 24.2818237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
6.1918 4.0420 2.7014 2.7014 1.5283 1.5283 1.2760 1.2760 1.0800 1.0800
0.8343 0.8343 0.7866 0.6702 0.6066 0.6066 0.0768 0.3907 0.3907 0.3660
0.2343 0.2343 0.2557
free energy = -0.495306235248E+03 energy without entropy= -0.495234095521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8740935E-05 (-0.8204621E-07)
number of electron 319.9999993 magnetization
augmentation part 24.2818237 magnetization
free energy = -0.495306243989E+03 energy without entropy= -0.495234103564E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.3079 2 -41.3079 3 -44.6192 4 -44.6192 5 -99.5640
6 -96.5047 7 -99.5640 8 -96.5047 9 -79.2744 10 -76.3672
11 -79.2744 12 -76.3671 13 -79.2231 14 -76.2596 15 -79.2231
16 -76.2597 17 -79.0938 18 -76.6131 19 -79.0938 20 -76.6131
21 -79.2048 22 -76.5388 23 -79.2048 24 -76.5388 25 -78.3487
26 -76.8994 27 -78.3487 28 -76.8994 29 -78.4295 30 -76.6286
31 -78.4295 32 -76.6286 33 -77.9513 34 -77.4463 35 -77.9513
36 -77.4463 37 -80.5046 38 -82.0324 39 -80.5046 40 -82.0324
41 -80.2768 42 -81.1823 43 -80.2768 44 -81.1823 45 -81.8616
46 -79.9109 47 -81.8616 48 -79.9109 49 -42.1318 50 -40.2440
51 -42.1318 52 -40.2441 53 -41.9810 54 -40.3322 55 -41.9810
56 -40.3322 57 -41.9574 58 -40.0399 59 -41.9574 60 -40.0399
61 -42.2129 62 -40.1663 63 -42.2129 64 -40.1663 65 -41.8588
66 -40.7741 67 -41.8588 68 -40.7741 69 -41.3001 70 -41.3509
71 -41.3002 72 -41.3509 73 -43.5851 74 -45.4407 75 -43.5851
76 -45.4407 77 -43.4036 78 -45.4071 79 -43.4036 80 -45.4071
81 -43.3326 82 -45.0122 83 -43.3326 84 -45.0122 85 -44.0859
86 -44.2488 87 -44.0859 88 -44.2488 89 -45.3843 90 -43.2622
91 -45.3843 92 -43.2622 93 -45.4730 94 -43.1516 95 -45.4730
96 -43.1516
E-fermi : -2.4574 XC(G=0): -4.4401 alpha+bet : -3.1374
Fermi energy: -2.4574282966
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.9386 2.00000
2 -27.9274 2.00000
3 -26.6511 2.00000
4 -26.6193 2.00000
5 -26.4194 2.00000
6 -26.3950 2.00000
7 -25.7718 2.00000
8 -25.7674 2.00000
9 -25.0933 2.00000
10 -25.0557 2.00000
11 -25.0106 2.00000
12 -25.0007 2.00000
13 -24.8673 2.00000
14 -24.8525 2.00000
15 -24.4852 2.00000
16 -24.4666 2.00000
17 -23.9291 2.00000
18 -23.8516 2.00000
19 -23.8202 2.00000
20 -23.7926 2.00000
21 -23.6419 2.00000
22 -23.5969 2.00000
23 -23.1206 2.00000
24 -23.0518 2.00000
25 -23.0083 2.00000
26 -22.9723 2.00000
27 -22.6013 2.00000
28 -22.5895 2.00000
29 -22.0911 2.00000
30 -22.0801 2.00000
31 -21.6494 2.00000
32 -21.5688 2.00000
33 -21.3921 2.00000
34 -21.3118 2.00000
35 -20.9283 2.00000
36 -20.8105 2.00000
37 -20.7659 2.00000
38 -20.7582 2.00000
39 -20.6182 2.00000
40 -20.5973 2.00000
41 -14.5418 2.00000
42 -14.4700 2.00000
43 -14.3619 2.00000
44 -14.3116 2.00000
45 -14.1322 2.00000
46 -13.8760 2.00000
47 -13.7024 2.00000
48 -13.6723 2.00000
49 -13.0330 2.00000
50 -12.9736 2.00000
51 -12.9724 2.00000
52 -12.7304 2.00000
53 -12.5950 2.00000
54 -12.5774 2.00000
55 -11.9188 2.00000
56 -11.8081 2.00000
57 -11.7324 2.00000
58 -11.6153 2.00000
59 -11.3909 2.00000
60 -11.3663 2.00000
61 -11.2949 2.00000
62 -11.2246 2.00000
63 -11.1641 2.00000
64 -11.1209 2.00000
65 -11.0662 2.00000
66 -11.0173 2.00000
67 -10.8697 2.00000
68 -10.8217 2.00000
69 -10.7170 2.00000
70 -10.6005 2.00000
71 -10.5536 2.00000
72 -10.4561 2.00000
73 -10.3187 2.00000
74 -10.2357 2.00000
75 -10.1234 2.00000
76 -10.0351 2.00000
77 -10.0151 2.00000
78 -9.8474 2.00000
79 -9.8342 2.00000
80 -9.8238 2.00000
81 -9.6347 2.00000
82 -9.6121 2.00000
83 -9.3971 2.00000
84 -9.3610 2.00000
85 -9.3228 2.00000
86 -9.0702 2.00000
87 -9.0336 2.00000
88 -8.9822 2.00000
89 -8.7126 2.00000
90 -8.6723 2.00000
91 -8.5913 2.00000
92 -8.4549 2.00000
93 -8.3771 2.00000
94 -8.1934 2.00000
95 -8.1656 2.00000
96 -8.1171 2.00000
97 -8.1038 2.00000
98 -7.9520 2.00000
99 -7.9387 2.00000
100 -7.8808 2.00000
101 -7.8507 2.00000
102 -7.8277 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289698
Edisp (eV): -4.96178
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77281.01131 77396.33337-83617.66275 -311.09208 1098.29649 382.56798
Hartree 82193.98248 82492.97108-76393.38782 -170.42396 511.16966 195.82971
E(xc) -1467.98923 -1469.70032 -1470.18064 -0.96170 3.45409 0.86106
Local ************************155736.29233 444.00924 -1450.41882 -525.47859
n-local -844.83841 -844.68597 -847.76245 1.32387 4.02439 1.35830
augment 207.50210 213.62147 214.67301 2.55652 -10.77316 -3.67187
Kinetic 6068.23046 6156.01289 6171.25018 35.17560 -157.40209 -52.33908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.80876 -6.97689 -6.23075 0.03568 0.14300 -0.01598
-------------------------------------------------------------------------------------
Total -1.38775 -0.27293 -0.27025 0.62316 -1.50644 -0.88848
in kB -1.19791 -0.23560 -0.23328 0.53792 -1.30036 -0.76694
external pressure = -0.56 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.700E+02 -.114E+02 -.224E+03 -.765E+02 0.123E+02 0.228E+03 0.668E+01 -.963E+00 -.417E+01 -.669E-04 -.925E-04 0.837E-04
0.402E+02 0.739E+01 -.306E+02 -.467E+02 -.836E+01 0.263E+02 0.650E+01 0.970E+00 0.421E+01 -.475E-05 -.182E-05 -.188E-02
0.700E+02 -.114E+02 -.224E+03 -.765E+02 0.123E+02 0.228E+03 0.668E+01 -.963E+00 -.417E+01 -.671E-04 -.918E-04 0.834E-04
0.402E+02 0.739E+01 -.306E+02 -.467E+02 -.836E+01 0.263E+02 0.650E+01 0.970E+00 0.421E+01 -.740E-05 0.403E-05 -.186E-02
-.689E+02 -.725E+01 -.228E+03 0.755E+02 0.779E+01 0.233E+03 -.666E+01 -.489E+00 -.466E+01 0.191E-03 0.148E-04 0.117E-03
-.391E+02 0.522E+01 -.305E+02 0.452E+02 -.569E+01 0.260E+02 -.622E+01 0.474E+00 0.449E+01 -.963E-05 0.678E-05 -.188E-02
-.689E+02 -.725E+01 -.228E+03 0.755E+02 0.779E+01 0.233E+03 -.666E+01 -.489E+00 -.466E+01 0.191E-03 0.142E-04 0.117E-03
-.391E+02 0.522E+01 -.305E+02 0.452E+02 -.569E+01 0.260E+02 -.622E+01 0.474E+00 0.449E+01 -.943E-05 0.118E-06 -.190E-02
-----------------------------------------------------------------------------------------------
0.658E+02 -.941E+01 -.131E+03 0.512E-12 0.232E-12 -.219E-11 -.658E+02 0.942E+01 0.131E+03 -.161E-02 -.477E-02 -.474E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.049041 -0.021708 -1.093876
3.60523 4.95029 15.29500 -0.049041 -0.021708 -1.093876
6.76766 8.91229 21.25941 -0.068349 0.147670 -0.891098
3.16242 3.96199 21.25941 -0.068349 0.147670 -0.891098
3.21898 8.12595 18.21683 -0.013915 0.063046 0.831941
3.99071 1.77351 12.34881 -0.425713 0.310191 -1.305621
6.82421 3.17566 18.21683 -0.013915 0.063046 0.831941
0.38547 6.72381 12.34881 -0.425713 0.310191 -1.305621
0.68157 2.16670 18.54766 -0.051407 0.081488 0.259333
6.53042 7.73288 12.04996 0.473959 -0.299343 0.230123
4.28681 7.11699 18.54766 -0.051407 0.081488 0.259333
2.92519 2.78258 12.04996 0.473959 -0.299343 0.230123
3.17965 9.15422 19.32431 0.015357 -0.144950 0.040346
4.03060 0.75340 11.27865 0.009398 0.380188 0.419719
6.78488 4.20393 19.32431 0.015357 -0.144950 0.040346
0.42537 5.70369 11.27865 0.009398 0.380188 0.419719
3.53596 8.76979 16.93386 0.143063 0.175147 -0.157274
3.67347 1.12733 13.66933 0.004869 -0.303036 1.058301
7.14119 3.81949 16.93386 0.143063 0.175147 -0.157274
0.06823 6.07763 13.66933 0.004869 -0.303036 1.058301
1.89623 7.44682 18.13038 -0.040741 0.024692 0.299913
5.31508 2.45511 12.46706 0.001081 0.038868 0.308158
5.50146 2.49652 18.13038 -0.040741 0.024692 0.299913
1.70985 7.40541 12.46706 0.001081 0.038868 0.308158
1.58847 0.70781 16.38946 0.124854 -0.051992 0.381977
5.62200 9.19278 14.20054 0.047181 0.079044 0.556104
5.19370 5.65810 16.38946 0.124854 -0.051992 0.381977
2.01677 4.24249 14.20054 0.047181 0.079044 0.556104
2.37590 5.00233 16.95806 -0.112915 -0.063860 0.462785
4.83457 4.89826 13.63194 -0.076438 -0.043072 0.526462
5.98113 0.05203 16.95806 -0.112915 -0.063860 0.462785
1.22934 9.84856 13.63194 -0.076438 -0.043072 0.526462
0.40072 7.92713 15.79183 0.131045 0.143056 0.701134
6.80975 1.97346 14.79817 0.035340 -0.006734 0.691231
4.00595 2.97683 15.79183 0.131045 0.143056 0.701134
3.20452 6.92376 14.79817 0.035340 -0.006734 0.691231
1.05677 0.31390 20.54205 0.008138 0.166618 0.094613
1.06306 7.60685 22.02148 0.071259 0.004617 0.193890
4.66200 5.26419 20.54205 0.008138 0.166618 0.094613
4.66830 2.65655 22.02148 0.071259 0.004617 0.193890
1.77534 5.28526 20.53089 -0.122458 -0.284065 0.144881
1.77041 2.64092 22.03330 0.146353 -0.307782 0.069989
5.38057 0.33497 20.53089 -0.122458 -0.284065 0.144881
5.37565 7.59121 22.03330 0.146353 -0.307782 0.069989
3.18530 5.10958 22.98191 -0.080444 0.073670 0.020035
3.18263 2.81314 19.57651 0.046173 -0.037701 -0.005582
6.79053 0.15928 22.98191 -0.080444 0.073670 0.020035
6.78787 7.76343 19.57651 0.046173 -0.037701 -0.005582
1.35905 1.22616 17.19492 0.099901 -0.083646 -0.178046
5.85142 8.67443 13.39508 -0.020262 -0.188414 -0.398547
4.96429 6.17645 17.19492 0.099901 -0.083646 -0.178046
2.24618 3.72414 13.39508 -0.020262 -0.188414 -0.398547
2.33469 0.09726 16.61138 -0.184446 0.211780 -0.188636
4.87578 9.80333 13.97862 -0.066111 0.076285 -0.193702
5.93992 5.04756 16.61138 -0.184446 0.211780 -0.188636
1.27055 4.85303 13.97862 -0.066111 0.076285 -0.193702
1.51617 4.51888 16.87672 0.187960 0.100029 -0.184064
5.69430 5.38171 13.71328 0.075098 0.096852 -0.229653
5.12141 9.46917 16.87672 0.187960 0.100029 -0.184064
2.08906 0.43142 13.71328 0.075098 0.096852 -0.229653
2.18513 5.81929 17.47167 -0.030164 -0.081421 -0.170228
5.02534 4.08130 13.11833 0.008942 -0.067333 -0.233075
5.79037 0.86900 17.47167 -0.030164 -0.081421 -0.170228
1.42010 9.03159 13.11833 0.008942 -0.067333 -0.233075
0.98930 7.66266 16.53308 -0.168170 0.014607 -0.415672
6.22117 2.23793 14.05692 -0.053936 0.026322 -0.459401
4.59454 2.71236 16.53308 -0.168170 0.014607 -0.415672
2.61593 7.18823 14.05692 -0.053936 0.026322 -0.459401
0.26598 7.16896 15.18459 -0.028512 -0.271519 -0.498571
6.94449 2.73163 15.40541 -0.017901 -0.139878 -0.459350
3.87121 2.21866 15.18459 -0.028512 -0.271519 -0.498571
3.33926 7.68193 15.40541 -0.017901 -0.139878 -0.459350
0.70534 0.92378 19.82837 0.008779 0.003231 -0.067802
0.70581 7.00158 22.71468 -0.093622 0.072535 0.065270
4.31058 5.87408 19.82837 0.008779 0.003231 -0.067802
4.31105 2.05129 22.71468 -0.093622 0.072535 0.065270
1.86308 9.79064 20.11189 0.101616 -0.067100 -0.175103
1.85723 8.02696 22.43079 0.088207 0.000384 -0.010069
5.46832 4.84035 20.11189 0.101616 -0.067100 -0.175103
5.46246 3.07666 22.43079 0.088207 0.000384 -0.010069
0.96867 4.95263 20.04465 -0.005285 -0.049558 -0.159136
0.97573 2.96355 22.49723 -0.161940 -0.012682 0.049605
4.57391 0.00233 20.04465 -0.005285 -0.049558 -0.159136
4.58096 7.91384 22.49723 -0.161940 -0.012682 0.049605
1.54025 6.13638 20.95170 0.004976 0.104068 -0.157614
1.53769 1.77701 21.58820 -0.025681 0.092448 -0.121768
5.14548 1.18608 20.95170 0.004976 0.104068 -0.157614
5.14293 6.72731 21.58820 -0.025681 0.092448 -0.121768
2.36886 5.22866 23.51877 0.181485 -0.024438 0.162110
2.36512 2.69147 19.03024 0.038721 0.011987 -0.004336
5.97410 0.27836 23.51877 0.181485 -0.024438 0.162110
5.97035 7.64176 19.03024 0.038721 0.011987 -0.004336
0.36687 0.21635 23.56195 -0.092417 0.026364 0.195101
0.37367 7.70421 18.98400 -0.063888 0.025044 -0.004794
3.97211 5.16664 23.56195 -0.092417 0.026364 0.195101
3.97890 2.75392 18.98400 -0.063888 0.025044 -0.004794
-----------------------------------------------------------------------------------
total drift: -0.001951 -0.000535 -0.000347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.2680272701 eV
energy without entropy= -500.1958868455 energy(sigma->0) = -500.23195706
d Force = 0.9982037E+00[ 0.494E-02, 0.199E+01] d Energy = 0.9801950E+00 0.180E-01
d Force =-0.1457260E+03[-0.148E+03,-0.143E+03] d Ewald =-0.1457575E+03 0.315E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9444148E-01 (-0.1984287E+01)
number of electron 320.0000002 magnetization
augmentation part 24.3308817 magnetization
free energy = -0.495400676726E+03 energy without entropy= -0.495333885972E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4550394E+00 (-0.5850207E-01)
number of electron 320.0000002 magnetization
augmentation part 23.9071067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1490
0.1490
free energy = -0.495855716123E+03 energy without entropy= -0.495801638217E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4290816E+00 (-0.2686584E-01)
number of electron 320.0000002 magnetization
augmentation part 24.2617410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5952
1.0475 0.1430
free energy = -0.495426634548E+03 energy without entropy= -0.495352880226E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1760958E-01 (-0.7307544E-02)
number of electron 320.0000002 magnetization
augmentation part 24.3698953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
1.1274 0.1632 0.2112
free energy = -0.495444244128E+03 energy without entropy= -0.495390510840E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.1819571E-01 (-0.4429570E-01)
number of electron 320.0000002 magnetization
augmentation part 24.2544759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5635
1.4139 0.6238 0.1470 0.0694
free energy = -0.495462439836E+03 energy without entropy= -0.495411780720E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.2497134E-01 (-0.2155131E-01)
number of electron 320.0000002 magnetization
augmentation part 24.1983895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
1.8840 0.9240 0.3040 0.1516 0.0652
free energy = -0.495437468495E+03 energy without entropy= -0.495369879271E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1164064E-01 (-0.8420450E-02)
number of electron 320.0000002 magnetization
augmentation part 24.2736822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
2.1520 0.9514 0.5671 0.2653 0.1524 0.0644
free energy = -0.495425827858E+03 energy without entropy= -0.495357080850E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.3069032E-02 (-0.1046567E-02)
number of electron 320.0000002 magnetization
augmentation part 24.2709720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.2772 0.8703 0.8703 0.3906 0.2955 0.1523 0.0644
free energy = -0.495422758826E+03 energy without entropy= -0.495352724914E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.3411912E-03 (-0.1702000E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2932169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.3487 0.9668 0.9668 0.4340 0.4340 0.2708 0.1524 0.0644
free energy = -0.495423100017E+03 energy without entropy= -0.495353392956E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.6802184E-03 (-0.9192999E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2711697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
2.2946 1.4418 1.2679 0.8919 0.4055 0.4055 0.2727 0.1524 0.0644
free energy = -0.495422419799E+03 energy without entropy= -0.495351357814E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.8585649E-04 (-0.3968807E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2730209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
2.4593 1.8282 1.0677 0.7957 0.7957 0.3968 0.3968 0.2723 0.1524 0.0644
free energy = -0.495422333942E+03 energy without entropy= -0.495351078859E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3222084E-04 (-0.1540208E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2713592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
2.5978 2.0192 0.9963 0.9963 0.9515 0.0644 0.1524 0.4079 0.4079 0.2718
0.3779
free energy = -0.495422301721E+03 energy without entropy= -0.495350882756E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3683732E-04 (-0.6758207E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2651197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
2.5189 2.3113 1.1268 1.1268 0.7571 0.7255 0.0644 0.1524 0.3908 0.3908
0.2726 0.2998
free energy = -0.495422338559E+03 energy without entropy= -0.495350962209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3930909E-04 (-0.4857751E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2721355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
2.6018 2.6018 1.2946 1.2946 0.7565 0.7376 0.7376 0.0644 0.1524 0.3908
0.3908 0.2724 0.2962
free energy = -0.495422299249E+03 energy without entropy= -0.495351073331E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6597958E-05 (-0.2152032E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2721355 magnetization
free energy = -0.495422305847E+03 energy without entropy= -0.495351079851E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.3549 2 -41.3549 3 -44.6408 4 -44.6408 5 -99.7231
6 -96.4501 7 -99.7231 8 -96.4501 9 -79.4450 10 -76.3003
11 -79.4450 12 -76.3006 13 -79.4614 14 -76.1834 15 -79.4614
16 -76.1838 17 -79.1461 18 -76.5728 19 -79.1461 20 -76.5722
21 -79.3708 22 -76.4830 23 -79.3708 24 -76.4838 25 -78.4489
26 -76.8999 27 -78.4489 28 -76.8999 29 -78.5367 30 -76.6172
31 -78.5367 32 -76.6173 33 -78.0266 34 -77.4754 35 -78.0266
36 -77.4754 37 -80.5673 38 -82.0041 39 -80.5673 40 -82.0041
41 -80.3947 42 -81.1207 43 -80.3947 44 -81.1207 45 -81.7797
46 -80.1031 47 -81.7797 48 -80.1031 49 -42.2525 50 -40.2300
51 -42.2524 52 -40.2300 53 -42.0661 54 -40.3244 55 -42.0661
56 -40.3244 57 -42.0447 58 -40.0257 59 -42.0447 60 -40.0257
61 -42.3375 62 -40.1450 63 -42.3375 64 -40.1452 65 -41.9555
66 -40.7843 67 -41.9555 68 -40.7843 69 -41.3479 70 -41.3855
71 -41.3479 72 -41.3855 73 -43.6077 74 -45.5058 75 -43.6077
76 -45.5058 77 -43.3161 78 -45.5102 79 -43.3161 80 -45.5102
81 -43.3929 82 -44.8965 83 -43.3929 84 -44.8965 85 -44.1499
86 -44.1911 87 -44.1499 88 -44.1911 89 -45.3873 90 -43.3924
91 -45.3873 92 -43.3924 93 -45.4161 94 -43.3120 95 -45.4161
96 -43.3121
E-fermi : -2.3966 XC(G=0): -4.4798 alpha+bet : -3.1374
Fermi energy: -2.3965831710
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.0574 2.00000
2 -28.0461 2.00000
3 -26.6707 2.00000
4 -26.6463 2.00000
5 -26.3731 2.00000
6 -26.3555 2.00000
7 -25.6901 2.00000
8 -25.6879 2.00000
9 -25.1156 2.00000
10 -25.0673 2.00000
11 -24.9560 2.00000
12 -24.9458 2.00000
13 -24.9282 2.00000
14 -24.9105 2.00000
15 -24.6637 2.00000
16 -24.6439 2.00000
17 -24.0012 2.00000
18 -23.9665 2.00000
19 -23.9394 2.00000
20 -23.9027 2.00000
21 -23.8320 2.00000
22 -23.8165 2.00000
23 -23.2230 2.00000
24 -23.1506 2.00000
25 -23.1091 2.00000
26 -23.0742 2.00000
27 -22.6755 2.00000
28 -22.6635 2.00000
29 -22.1181 2.00000
30 -22.1075 2.00000
31 -21.6410 2.00000
32 -21.5647 2.00000
33 -21.3768 2.00000
34 -21.2978 2.00000
35 -20.8861 2.00000
36 -20.7672 2.00000
37 -20.7117 2.00000
38 -20.7067 2.00000
39 -20.5530 2.00000
40 -20.5356 2.00000
41 -14.5231 2.00000
42 -14.4730 2.00000
43 -14.3711 2.00000
44 -14.3361 2.00000
45 -14.2744 2.00000
46 -14.0447 2.00000
47 -13.6316 2.00000
48 -13.6079 2.00000
49 -13.1031 2.00000
50 -13.0577 2.00000
51 -13.0335 2.00000
52 -12.8652 2.00000
53 -12.6733 2.00000
54 -12.6058 2.00000
55 -11.9324 2.00000
56 -11.8952 2.00000
57 -11.6896 2.00000
58 -11.6896 2.00000
59 -11.4916 2.00000
60 -11.4751 2.00000
61 -11.3922 2.00000
62 -11.3252 2.00000
63 -11.1791 2.00000
64 -11.1508 2.00000
65 -11.0835 2.00000
66 -11.0052 2.00000
67 -10.9117 2.00000
68 -10.8976 2.00000
69 -10.7045 2.00000
70 -10.5982 2.00000
71 -10.5218 2.00000
72 -10.5069 2.00000
73 -10.3466 2.00000
74 -10.3375 2.00000
75 -10.1777 2.00000
76 -10.1377 2.00000
77 -10.0982 2.00000
78 -9.9459 2.00000
79 -9.9145 2.00000
80 -9.8228 2.00000
81 -9.7128 2.00000
82 -9.6012 2.00000
83 -9.5399 2.00000
84 -9.5010 2.00000
85 -9.3623 2.00000
86 -9.0564 2.00000
87 -9.0352 2.00000
88 -8.9680 2.00000
89 -8.7983 2.00000
90 -8.7698 2.00000
91 -8.5386 2.00000
92 -8.5287 2.00000
93 -8.3264 2.00000
94 -8.2233 2.00000
95 -8.1344 2.00000
96 -8.1197 2.00000
97 -8.0882 2.00000
98 -8.0529 2.00000
99 -8.0313 2.00000
100 -7.9270 2.00000
101 -7.9169 2.00000
102 -7.9052 2.00000
103 -7.8326 2.00000
104 -7.8026 2.00000
105 -7.7419 2.00000
106 -7.7011 2.00000
107 -7.6186 2.00000
108 -7.6002 2.00000
109 -7.5381 2.00000
110 -7.5266 2.00000
111 -7.4091 2.00000
112 -7.4064 2.00000
113 -7.3251 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: 1289718
Edisp (eV): -4.96172
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77194.55593 77298.57606-83532.08628 -302.98936 1100.86694 385.28552
Hartree 82089.54296 82380.05116-76288.63403 -165.64415 508.92189 195.83648
E(xc) -1467.80984 -1469.55514 -1469.99781 -0.92866 3.43676 0.85939
Local ************************155546.83534 432.49825 -1450.59284 -527.12869
n-local -844.08425 -844.17124 -847.73361 0.90919 4.62059 1.41967
augment 207.48345 213.62117 214.47289 2.50307 -10.70377 -3.71090
Kinetic 6067.68030 6155.57824 6168.78445 34.69950 -157.48567 -52.65380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.80746 -6.96887 -6.22368 0.04056 0.14571 -0.01290
-------------------------------------------------------------------------------------
Total -2.06353 -0.64176 -1.84409 1.08839 -0.79038 -0.10522
in kB -1.78124 -0.55397 -1.59182 0.93950 -0.68226 -0.09083
external pressure = -1.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.702E+02 -.110E+02 -.225E+03 -.770E+02 0.120E+02 0.230E+03 0.678E+01 -.949E+00 -.434E+01 -.139E-03 -.214E-03 -.355E-04
0.393E+02 0.722E+01 -.299E+02 -.455E+02 -.815E+01 0.259E+02 0.636E+01 0.942E+00 0.417E+01 0.922E-04 -.119E-04 -.439E-02
-.687E+02 -.695E+01 -.228E+03 0.753E+02 0.745E+01 0.233E+03 -.666E+01 -.470E+00 -.474E+01 0.277E-03 -.732E-04 0.283E-04
-.382E+02 0.504E+01 -.297E+02 0.443E+02 -.549E+01 0.252E+02 -.614E+01 0.460E+00 0.451E+01 -.139E-03 0.146E-04 -.435E-02
-.687E+02 -.695E+01 -.228E+03 0.753E+02 0.745E+01 0.233E+03 -.666E+01 -.470E+00 -.474E+01 0.278E-03 -.808E-04 0.290E-04
-.382E+02 0.504E+01 -.297E+02 0.443E+02 -.549E+01 0.252E+02 -.614E+01 0.460E+00 0.451E+01 -.130E-03 -.325E-04 -.457E-02
-----------------------------------------------------------------------------------------------
0.657E+02 -.127E+02 -.126E+03 0.902E-12 -.329E-13 0.187E-11 -.658E+02 0.127E+02 0.127E+03 0.454E-03 0.103E-03 -.858E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.053549 -0.018707 -1.165712
3.60523 4.95029 15.29500 -0.053549 -0.018707 -1.165712
6.76404 8.91964 21.21185 -0.002604 0.101463 -0.260618
3.15880 3.96935 21.21185 -0.002604 0.101463 -0.260618
3.21785 8.12776 18.23387 0.120365 0.154216 0.005517
3.99071 1.77351 12.34881 -0.433520 0.313275 -1.384625
6.82308 3.17746 18.23387 0.120365 0.154216 0.005517
0.38547 6.72381 12.34881 -0.433520 0.313275 -1.384625
0.68053 2.16935 18.56380 -0.024808 0.066473 0.238101
6.53042 7.73288 12.04996 0.472385 -0.295960 0.247017
4.28577 7.11964 18.56380 -0.024808 0.066473 0.238101
2.92519 2.78258 12.04996 0.472385 -0.295960 0.247017
3.18013 9.15324 19.33520 -0.018401 0.059791 0.213777
4.03060 0.75340 11.27865 0.008772 0.389069 0.438001
6.78536 4.20294 19.33520 -0.018401 0.059791 0.213777
0.42537 5.70369 11.27865 0.008772 0.389069 0.438001
3.54113 8.77456 16.93675 -0.044595 -0.123135 0.455665
3.67347 1.12733 13.66933 0.003860 -0.315295 1.127196
7.14636 3.82426 16.93675 -0.044595 -0.123135 0.455665
0.06823 6.07763 13.66933 0.003860 -0.315295 1.127196
1.89514 7.44879 18.14808 -0.011574 0.041827 0.273978
5.31508 2.45511 12.46706 0.016179 0.046176 0.336415
5.50038 2.49850 18.14808 -0.011574 0.041827 0.273978
1.70985 7.40541 12.46706 0.016179 0.046176 0.336415
1.58847 0.70781 16.38946 0.098788 -0.019541 0.427343
5.62200 9.19278 14.20054 0.052232 0.081285 0.586645
5.19370 5.65810 16.38946 0.098788 -0.019541 0.427343
2.01677 4.24249 14.20054 0.052232 0.081285 0.586645
2.37590 5.00233 16.95806 -0.083363 -0.024484 0.505831
4.83457 4.89826 13.63194 -0.084008 -0.038609 0.554680
5.98113 0.05203 16.95806 -0.083363 -0.024484 0.505831
1.22934 9.84856 13.63194 -0.084008 -0.038609 0.554680
0.40072 7.92713 15.79183 0.148940 0.150687 0.768850
6.80975 1.97346 14.79817 0.041707 -0.007526 0.729588
4.00595 2.97683 15.79183 0.148940 0.150687 0.768850
3.20452 6.92376 14.79817 0.041707 -0.007526 0.729588
1.05584 0.32127 20.55062 0.421181 0.013904 -0.478820
1.06922 7.60675 22.03517 -0.242309 0.052506 -0.372808
4.66107 5.27156 20.55062 0.421181 0.013904 -0.478820
4.67446 2.65645 22.03517 -0.242309 0.052506 -0.372808
1.77181 5.27411 20.54176 -0.472038 -0.142634 -0.071100
1.77449 2.63169 22.04213 0.047813 -0.199569 0.061219
5.37705 0.32381 20.54176 -0.472038 -0.142634 -0.071100
5.37972 7.58198 22.04213 0.047813 -0.199569 0.061219
3.18396 5.11364 22.98473 0.057419 0.008970 -0.165305
3.18463 2.81216 19.58098 -0.074313 -0.157330 -0.382859
6.78920 0.16334 22.98473 0.057419 0.008970 -0.165305
6.78987 7.76246 19.58098 -0.074313 -0.157330 -0.382859
1.35905 1.22616 17.19492 0.112434 -0.099159 -0.206327
5.85142 8.67443 13.39508 -0.010619 -0.201483 -0.418385
4.96429 6.17645 17.19492 0.112434 -0.099159 -0.206327
2.24618 3.72414 13.39508 -0.010619 -0.201483 -0.418385
2.33469 0.09726 16.61138 -0.162044 0.194992 -0.185841
4.87578 9.80333 13.97862 -0.077980 0.088068 -0.203631
5.93992 5.04756 16.61138 -0.162044 0.194992 -0.185841
1.27055 4.85303 13.97862 -0.077980 0.088068 -0.203631
1.51617 4.51888 16.87672 0.155053 0.084682 -0.188957
5.69430 5.38171 13.71328 0.085463 0.102217 -0.239729
5.12141 9.46917 16.87672 0.155053 0.084682 -0.188957
2.08906 0.43142 13.71328 0.085463 0.102217 -0.239729
2.18513 5.81929 17.47167 -0.027839 -0.100405 -0.188796
5.02534 4.08130 13.11833 0.009192 -0.080357 -0.243195
5.79037 0.86900 17.47167 -0.027839 -0.100405 -0.188796
1.42010 9.03159 13.11833 0.009192 -0.080357 -0.243195
0.98930 7.66266 16.53308 -0.179811 0.017931 -0.451488
6.22117 2.23793 14.05692 -0.068307 0.029195 -0.488768
4.59454 2.71236 16.53308 -0.179811 0.017931 -0.451488
2.61593 7.18823 14.05692 -0.068307 0.029195 -0.488768
0.26598 7.16896 15.18459 -0.030986 -0.296205 -0.537413
6.94449 2.73163 15.40541 -0.015617 -0.139706 -0.465376
3.87121 2.21866 15.18459 -0.030986 -0.296205 -0.537413
3.33926 7.68193 15.40541 -0.015617 -0.139706 -0.465376
0.70500 0.92552 19.82248 0.073730 -0.073101 0.130718
0.70157 7.00646 22.71625 -0.156237 -0.067719 0.302392
4.31023 5.87582 19.82248 0.073730 -0.073101 0.130718
4.30680 2.05616 22.71625 -0.156237 -0.067719 0.302392
1.86980 9.78655 20.10185 -0.319309 0.169579 0.138916
1.85923 8.02582 22.42869 0.396232 0.135574 0.221456
5.47503 4.83626 20.10185 -0.319309 0.169579 0.138916
5.46446 3.07552 22.42869 0.396232 0.135574 0.221456
0.96595 4.94936 20.03493 0.187114 0.023602 0.010569
0.97156 2.96118 22.49737 0.017661 -0.080002 -0.049336
4.57119 -0.00093 20.03493 0.187114 0.023602 0.010569
4.57679 7.91147 22.49737 0.017661 -0.080002 -0.049336
1.54092 6.13924 20.94227 0.050943 0.001074 -0.146899
1.53528 1.77723 21.57961 -0.024380 0.115816 -0.051713
5.14615 1.18895 20.94227 0.050943 0.001074 -0.146899
5.14052 6.72752 21.57961 -0.024380 0.115816 -0.051713
2.37759 5.22758 23.52742 -0.042916 -0.020074 0.232674
2.36528 2.69179 19.02812 0.151812 0.020366 0.123603
5.98283 0.27728 23.52742 -0.042916 -0.020074 0.232674
5.97052 7.64209 19.02812 0.151812 0.020366 0.123603
0.35990 0.21753 23.57026 -0.008245 0.013078 0.169577
0.37271 7.70521 18.98139 -0.059902 0.025189 0.047974
3.96513 5.16782 23.57026 -0.008245 0.013078 0.169577
3.97795 2.75492 18.98139 -0.059902 0.025189 0.047974
-----------------------------------------------------------------------------------
total drift: -0.001103 -0.000489 0.000229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.3840293715 eV
energy without entropy= -500.3128033753 energy(sigma->0) = -500.34841637
d Force = 0.1164940E+00[ 0.341E-01, 0.199E+00] d Energy = 0.1160021E+00 0.492E-03
d Force = 0.9863681E+02[ 0.987E+02, 0.986E+02] d Ewald = 0.9863628E+02 0.533E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.116002 1 .order -0.116494 -0.198902 -0.034086
(g-gl).g = 0.241E+00 g.g = 0.234E+00 gl.gl = 0.103E+01
g(Force) = 0.234E+00 g(Stress)= 0.000E+00 ortho =-0.688E-02
gamma = 0.23473
trial = 0.85648
opt step = 1.03754 (harmonic = 1.03361) maximal distance =0.02143376
next E = -500.387628 (d E = -0.11960)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2441799E-02 (-0.8847011E-01)
number of electron 320.0000003 magnetization
augmentation part 24.2782224 magnetization
free energy = -0.495424741048E+03 energy without entropy= -0.495353963325E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2285871E-01 (-0.7545407E-02)
number of electron 320.0000003 magnetization
augmentation part 24.1863798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1243
0.1243
free energy = -0.495447599757E+03 energy without entropy= -0.495384967002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2096510E-01 (-0.2361265E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2803370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2769
0.4627 0.0910
free energy = -0.495426634655E+03 energy without entropy= -0.495356171216E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1112817E-01 (-0.7070927E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2764258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
1.1574 0.1016 0.0500
free energy = -0.495437762821E+03 energy without entropy= -0.495374509742E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.1189242E-01 (-0.4111936E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2645280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
1.4479 0.8060 0.1006 0.0502
free energy = -0.495425870401E+03 energy without entropy= -0.495355098189E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3260835E-04 (-0.1154344E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2669326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
1.8673 0.9578 0.1007 0.0502 0.2808
free energy = -0.495425903009E+03 energy without entropy= -0.495354201677E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.5051608E-04 (-0.5772880E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2754219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
2.1349 0.9032 0.6023 0.1007 0.0502 0.2542
free energy = -0.495425852493E+03 energy without entropy= -0.495355067742E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5971486E-04 (-0.1346142E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2657933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.3224 0.9036 0.9036 0.4823 0.0502 0.1007 0.2545
free energy = -0.495425792778E+03 energy without entropy= -0.495354766207E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1372723E-04 (-0.2910510E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2683279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
2.3282 1.1178 1.1178 0.8747 0.4682 0.0502 0.1007 0.2535
free energy = -0.495425779051E+03 energy without entropy= -0.495354738900E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1093380E-05 (-0.9582590E-06)
number of electron 320.0000003 magnetization
augmentation part 24.2683279 magnetization
free energy = -0.495425780145E+03 energy without entropy= -0.495354780492E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.3645 2 -41.3644 3 -44.6441 4 -44.6441 5 -99.7555
6 -96.4385 7 -99.7555 8 -96.4383 9 -79.4797 10 -76.2866
11 -79.4797 12 -76.2870 13 -79.5104 14 -76.1677 15 -79.5103
16 -76.1672 17 -79.1568 18 -76.5639 19 -79.1568 20 -76.5635
21 -79.4046 22 -76.4720 23 -79.4046 24 -76.4724 25 -78.4693
26 -76.8996 27 -78.4693 28 -76.8996 29 -78.5584 30 -76.6146
31 -78.5584 32 -76.6147 33 -78.0420 34 -77.4812 35 -78.0420
36 -77.4812 37 -80.5793 38 -81.9963 39 -80.5793 40 -81.9963
41 -80.4180 42 -81.1066 43 -80.4180 44 -81.1066 45 -81.7616
46 -80.1422 47 -81.7616 48 -80.1422 49 -42.2771 50 -40.2268
51 -42.2771 52 -40.2269 53 -42.0832 54 -40.3226 55 -42.0832
56 -40.3225 57 -42.0621 58 -40.0225 59 -42.0621 60 -40.0226
61 -42.3629 62 -40.1405 63 -42.3629 64 -40.1406 65 -41.9753
66 -40.7862 67 -41.9753 68 -40.7863 69 -41.3576 70 -41.3924
71 -41.3576 72 -41.3924 73 -43.6112 74 -45.5182 75 -43.6112
76 -45.5182 77 -43.2990 78 -45.5312 79 -43.2990 80 -45.5312
81 -43.4040 82 -44.8710 83 -43.4040 84 -44.8710 85 -44.1611
86 -44.1770 87 -44.1611 88 -44.1770 89 -45.3871 90 -43.4188
91 -45.3871 92 -43.4188 93 -45.4032 94 -43.3444 95 -45.4032
96 -43.3444
E-fermi : -2.3836 XC(G=0): -4.4751 alpha+bet : -3.1374
Fermi energy: -2.3836039636
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.0829 2.00000
2 -28.0716 2.00000
3 -26.6736 2.00000
4 -26.6503 2.00000
5 -26.3625 2.00000
6 -26.3460 2.00000
7 -25.6717 2.00000
8 -25.6701 2.00000
9 -25.1216 2.00000
10 -25.0719 2.00000
11 -24.9444 2.00000
12 -24.9359 2.00000
13 -24.9341 2.00000
14 -24.9187 2.00000
15 -24.7003 2.00000
16 -24.6800 2.00000
17 -24.0307 2.00000
18 -23.9983 2.00000
19 -23.9483 2.00000
20 -23.9400 2.00000
21 -23.8604 2.00000
22 -23.8466 2.00000
23 -23.2431 2.00000
24 -23.1702 2.00000
25 -23.1295 2.00000
26 -23.0945 2.00000
27 -22.6907 2.00000
28 -22.6786 2.00000
29 -22.1235 2.00000
30 -22.1130 2.00000
31 -21.6390 2.00000
32 -21.5636 2.00000
33 -21.3734 2.00000
34 -21.2947 2.00000
35 -20.8771 2.00000
36 -20.7582 2.00000
37 -20.7003 2.00000
38 -20.6956 2.00000
39 -20.5392 2.00000
40 -20.5225 2.00000
41 -14.5321 2.00000
42 -14.4952 2.00000
43 -14.3542 2.00000
44 -14.3263 2.00000
45 -14.2993 2.00000
46 -14.0798 2.00000
47 -13.6147 2.00000
48 -13.5923 2.00000
49 -13.1209 2.00000
50 -13.0738 2.00000
51 -13.0432 2.00000
52 -12.8931 2.00000
53 -12.6898 2.00000
54 -12.6071 2.00000
55 -11.9393 2.00000
56 -11.9148 2.00000
57 -11.7022 2.00000
58 -11.6789 2.00000
59 -11.5145 2.00000
60 -11.4970 2.00000
61 -11.4133 2.00000
62 -11.3440 2.00000
63 -11.1870 2.00000
64 -11.1603 2.00000
65 -11.0885 2.00000
66 -10.9891 2.00000
67 -10.9215 2.00000
68 -10.9121 2.00000
69 -10.7105 2.00000
70 -10.5978 2.00000
71 -10.5170 2.00000
72 -10.5064 2.00000
73 -10.3681 2.00000
74 -10.3406 2.00000
75 -10.1940 2.00000
76 -10.1541 2.00000
77 -10.1091 2.00000
78 -9.9648 2.00000
79 -9.9325 2.00000
80 -9.8202 2.00000
81 -9.7267 2.00000
82 -9.5988 2.00000
83 -9.5721 2.00000
84 -9.5371 2.00000
85 -9.3609 2.00000
86 -9.0538 2.00000
87 -9.0301 2.00000
88 -8.9618 2.00000
89 -8.8158 2.00000
90 -8.7895 2.00000
91 -8.5554 2.00000
92 -8.5135 2.00000
93 -8.3221 2.00000
94 -8.2249 2.00000
95 -8.1285 2.00000
96 -8.1248 2.00000
97 -8.0955 2.00000
98 -8.0721 2.00000
99 -8.0410 2.00000
100 -7.9429 2.00000
101 -7.9357 2.00000
102 -7.9128 2.00000
103 -7.8323 2.00000
104 -7.8299 2.00000
105 -7.7668 2.00000
106 -7.7250 2.00000
107 -7.6394 2.00000
108 -7.6212 2.00000
109 -7.5590 2.00000
110 -7.5207 2.00000
111 -7.4260 2.00000
112 -7.4013 2.00000
113 -7.3207 2.00000
114 -7.2633 2.00000
115 -7.2188 2.00000
116 -7.1920 2.00000
117 -7.1283 2.00000
118 -7.0789 2.00000
119 -7.0393 2.00000
120 -6.9747 2.00000
121 -6.9736 2.00000
122 -6.8162 2.00000
123 -6.4944 2.00000
124 -6.3202 2.00000
125 -6.2667 2.00000
126 -6.1283 2.00000
127 -5.9214 2.00000
128 -5.8810 2.00000
129 -5.7227 2.00000
130 -5.7186 2.00000
131 -5.6740 2.00000
132 -5.6417 2.00000
133 -5.5811 2.00000
134 -5.5686 2.00000
135 -5.4437 2.00000
136 -5.4398 2.00000
137 -5.1410 2.00000
138 -4.9111 2.00000
139 -4.7902 2.00000
140 -4.7453 2.00000
141 -4.6974 2.00000
142 -4.6805 2.00000
143 -4.4492 2.00000
144 -4.3807 2.00000
145 -4.3311 2.00000
146 -4.2266 2.00000
147 -4.2104 2.00000
148 -4.1866 2.00000
149 -4.1857 2.00000
150 -4.1748 2.00000
151 -3.8978 2.00000
152 -3.7831 2.00000
153 -3.5180 2.00000
154 -3.5122 2.00000
155 -2.7936 2.00000
156 -2.6647 2.00000
157 -2.6096 2.00000
158 -2.4748 1.99009
159 -2.4488 1.93481
160 -2.3993 1.34236
161 -2.3955 1.26252
162 -1.5098 0.00000
163 -1.2621 0.00000
164 -0.3200 0.00000
165 0.0481 0.00000
166 0.5449 0.00000
167 0.7391 0.00000
168 0.7498 0.00000
169 1.2815 0.00000
170 1.3955 0.00000
171 1.5289 0.00000
172 1.6447 0.00000
173 1.8532 0.00000
174 1.9916 0.00000
175 2.1453 0.00000
176 2.2533 0.00000
177 2.4989 0.00000
178 2.5559 0.00000
179 2.7581 0.00000
180 2.7792 0.00000
181 2.9062 0.00000
182 2.9776 0.00000
183 3.0506 0.00000
184 3.1006 0.00000
185 3.3088 0.00000
186 3.3893 0.00000
187 3.5039 0.00000
188 3.5948 0.00000
189 3.7026 0.00000
190 3.7293 0.00000
191 3.7734 0.00000
192 3.8245 0.00000
193 3.8323 0.00000
194 3.9573 0.00000
195 3.9941 0.00000
196 4.0938 0.00000
197 4.1402 0.00000
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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
3.008 9.679 0.000 0.005 0.000 0.000 0.010 0.000
9.679 30.937 0.000 0.020 0.001 0.001 0.037 0.002
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total augmentation occupancy for first ion, spin component: 1
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-0.010 -0.000 0.002 0.110 0.001 -0.000 -0.012 -0.000 -0.001 -0.001 -0.001 0.001 -0.002
-0.001 -0.000 0.003 0.001 0.113 -0.000 -0.000 -0.012 -0.002 -0.001 0.001 -0.004 -0.000
0.000 0.000 -0.012 -0.000 -0.000 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.002 0.000 -0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.012 0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000
0.006 -0.000 -0.001 -0.001 -0.002 0.000 0.000 0.000 0.018 0.007 0.003 0.011 0.012
0.006 -0.000 0.000 -0.001 -0.001 0.000 0.000 0.000 0.007 0.013 0.004 0.005 0.015
0.001 0.000 -0.000 -0.001 0.001 0.000 0.000 -0.000 0.003 0.004 0.019 -0.013 0.012
0.003 -0.000 -0.000 0.001 -0.004 0.000 -0.000 0.000 0.011 0.005 -0.013 0.047 0.000
0.007 -0.000 -0.002 -0.002 -0.000 0.000 0.000 0.000 0.012 0.015 0.012 0.000 0.031
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289726
Edisp (eV): -4.96175
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77176.29984 77277.90265-83514.01327 -301.29131 1101.44324 385.83427
Hartree 82068.54358 82357.32165-76267.24553 -164.66242 508.52308 195.87315
E(xc) -1467.77433 -1469.52768 -1469.96140 -0.92123 3.43166 0.85918
Local ************************155507.61735 430.12469 -1450.80946 -527.52317
n-local -843.95729 -844.07621 -847.72989 0.81964 4.74621 1.43045
augment 207.49534 213.63520 214.43890 2.49161 -10.68587 -3.71733
Kinetic 6067.72280 6155.62771 6168.33709 34.59212 -157.45639 -52.70383
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.80600 -6.96569 -6.21945 0.04148 0.14691 -0.01210
-------------------------------------------------------------------------------------
Total -2.00505 -0.53194 -2.03756 1.19458 -0.66062 0.04062
in kB -1.73076 -0.45917 -1.75883 1.03116 -0.57025 0.03506
external pressure = -1.32 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.254E+00 -.113E+01 0.136E+03 0.177E+00 0.109E+01 -.137E+03 0.219E-01 0.325E-01 0.347E+00 0.114E-03 -.809E-03 0.158E-01
-.254E+00 -.114E+01 0.136E+03 0.177E+00 0.109E+01 -.137E+03 0.219E-01 0.325E-01 0.347E+00 0.742E-04 0.145E-02 0.160E-01
-.203E+01 0.240E+01 -.286E+03 0.144E+01 -.211E+01 0.284E+03 0.606E+00 -.201E+00 0.145E+01 0.127E-03 -.373E-04 0.304E-02
-.203E+01 0.240E+01 -.286E+03 0.144E+01 -.211E+01 0.284E+03 0.606E+00 -.201E+00 0.145E+01 0.124E-03 0.235E-04 0.306E-02
-.316E+01 -.130E+02 -.264E+03 0.269E+01 0.136E+02 0.262E+03 0.619E+00 -.384E+00 0.194E+01 -.326E-03 -.822E-03 0.350E-01
0.381E+01 0.875E+01 0.990E+03 -.430E+01 -.906E+01 -.994E+03 0.461E-01 0.608E+00 0.211E+01 0.573E-02 0.967E-03 0.352E-01
-.316E+01 -.130E+02 -.264E+03 0.269E+01 0.136E+02 0.262E+03 0.619E+00 -.384E+00 0.194E+01 -.229E-03 0.153E-04 0.355E-01
0.383E+01 0.876E+01 0.990E+03 -.430E+01 -.906E+01 -.994E+03 0.461E-01 0.608E+00 0.211E+01 -.476E-02 -.315E-02 0.166E-01
-.152E+03 0.135E+03 -.366E+03 0.180E+03 -.162E+03 0.374E+03 -.284E+02 0.275E+02 -.758E+01 -.414E-04 0.627E-03 0.333E-01
0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.196E+03 -.112E+04 0.325E+02 -.301E+02 0.146E+02 -.689E-03 -.371E-02 0.938E-02
-.152E+03 0.135E+03 -.366E+03 0.180E+03 -.162E+03 0.374E+03 -.284E+02 0.275E+02 -.758E+01 0.977E-04 0.481E-03 0.326E-01
0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.196E+03 -.112E+04 0.325E+02 -.301E+02 0.146E+02 -.130E-01 0.179E-01 0.108E-01
0.156E+01 -.152E+03 -.656E+03 -.157E+01 0.180E+03 0.685E+03 -.114E-01 -.273E+02 -.284E+02 0.358E-03 -.303E-03 0.266E-01
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0.156E+01 -.152E+03 -.656E+03 -.157E+01 0.180E+03 0.685E+03 -.114E-01 -.273E+02 -.284E+02 0.405E-03 0.278E-03 0.266E-01
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0.668E+02 0.116E+03 0.547E+03 -.763E+02 -.133E+03 -.512E+03 0.956E+01 0.170E+02 -.340E+02 -.274E-02 -.924E-02 0.550E-01
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0.668E+02 0.116E+03 0.547E+03 -.763E+02 -.133E+03 -.512E+03 0.956E+01 0.170E+02 -.340E+02 -.129E-02 0.711E-03 0.346E-01
0.209E+03 0.978E+02 -.235E+03 -.247E+03 -.118E+03 0.232E+03 0.378E+02 0.202E+02 0.259E+01 -.634E-03 -.374E-03 0.375E-01
-.271E+03 -.102E+03 0.997E+03 0.311E+03 0.120E+03 -.100E+04 -.408E+02 -.187E+02 0.324E+01 0.193E-01 0.119E-01 0.223E-01
0.209E+03 0.978E+02 -.235E+03 -.247E+03 -.118E+03 0.232E+03 0.378E+02 0.202E+02 0.259E+01 -.301E-03 0.871E-04 0.386E-01
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0.258E+02 0.376E+02 0.604E+03 -.149E+02 -.439E+02 -.574E+03 -.109E+02 0.645E+01 -.298E+02 0.418E-02 -.743E-02 0.433E-01
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0.259E+02 0.376E+02 0.604E+03 -.149E+02 -.439E+02 -.574E+03 -.109E+02 0.645E+01 -.298E+02 -.467E-02 0.804E-02 0.457E-01
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0.390E+02 -.566E+02 0.781E+03 -.710E+02 0.703E+02 -.775E+03 0.320E+02 -.137E+02 -.575E+01 0.242E-02 0.113E-01 0.363E-01
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0.390E+02 -.566E+02 0.781E+03 -.710E+02 0.703E+02 -.775E+03 0.320E+02 -.137E+02 -.575E+01 -.571E-02 -.468E-02 0.370E-01
0.496E+02 -.758E+01 0.268E+03 -.659E+02 0.378E+02 -.273E+03 0.164E+02 -.300E+02 0.528E+01 -.945E-03 -.668E-03 0.462E-01
-.555E+02 0.614E+01 0.553E+03 0.721E+02 -.363E+02 -.553E+03 -.165E+02 0.302E+02 0.100E+01 0.319E-02 -.359E-03 0.489E-01
0.496E+02 -.759E+01 0.268E+03 -.659E+02 0.378E+02 -.273E+03 0.164E+02 -.300E+02 0.528E+01 0.652E-04 0.329E-02 0.530E-01
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-.276E+02 0.521E+01 -.968E+03 0.153E+02 -.138E+01 0.931E+03 0.119E+02 -.377E+01 0.362E+02 0.601E-02 -.176E-02 0.146E-01
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-.276E+02 0.521E+01 -.968E+03 0.153E+02 -.138E+01 0.931E+03 0.119E+02 -.377E+01 0.362E+02 0.603E-02 -.171E-02 0.147E-01
-.432E+01 0.194E+01 -.734E+03 0.325E+02 -.168E+02 0.731E+03 -.287E+02 0.148E+02 0.229E+01 -.870E-03 -.162E-02 0.168E-01
0.273E+01 0.102E+01 -.102E+04 0.303E+02 0.103E+02 0.102E+04 -.330E+02 -.115E+02 -.187E+01 -.271E-02 -.115E-02 0.838E-02
-.432E+01 0.194E+01 -.734E+03 0.325E+02 -.168E+02 0.731E+03 -.287E+02 0.148E+02 0.229E+01 -.818E-03 -.188E-02 0.170E-01
0.273E+01 0.102E+01 -.102E+04 0.303E+02 0.103E+02 0.102E+04 -.330E+02 -.115E+02 -.187E+01 -.269E-02 -.120E-02 0.828E-02
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-.737E+01 0.162E+02 -.544E+03 0.852E+01 -.164E+02 0.574E+03 -.124E+01 -.976E-02 -.310E+02 0.947E-03 0.289E-03 0.226E-01
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0.195E+01 -.306E+02 -.486E+02 -.378E+01 0.348E+02 0.548E+02 0.197E+01 -.431E+01 -.634E+01 -.667E-04 -.135E-03 0.709E-02
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0.195E+01 -.306E+02 -.486E+02 -.378E+01 0.348E+02 0.548E+02 0.197E+01 -.431E+01 -.634E+01 0.543E-04 0.289E-04 0.680E-02
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0.176E+02 -.388E+02 -.456E+02 -.190E+02 0.453E+02 0.496E+02 0.139E+01 -.663E+01 -.417E+01 -.375E-04 -.743E-05 0.658E-02
-.182E+02 0.357E+02 0.180E+03 0.196E+02 -.424E+02 -.185E+03 -.141E+01 0.657E+01 0.425E+01 0.116E-02 0.355E-02 0.546E-02
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0.222E+02 -.212E+02 0.160E+03 -.270E+02 0.232E+02 -.167E+03 0.473E+01 -.198E+01 0.619E+01 0.584E-03 -.405E-03 0.717E-02
0.154E+02 0.533E+02 0.970E+02 -.167E+02 -.597E+02 -.103E+03 0.127E+01 0.616E+01 0.514E+01 -.142E-03 0.109E-03 0.786E-02
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0.154E+02 0.533E+02 0.970E+02 -.167E+02 -.597E+02 -.103E+03 0.127E+01 0.616E+01 0.514E+01 0.882E-04 0.573E-03 0.100E-01
-.157E+02 -.538E+02 0.379E+02 0.169E+02 0.599E+02 -.334E+02 -.128E+01 -.621E+01 -.506E+01 0.768E-04 -.232E-03 0.786E-02
0.238E+02 -.289E+02 -.593E+02 -.263E+02 0.332E+02 0.543E+02 0.256E+01 -.434E+01 0.517E+01 -.997E-04 0.134E-03 0.317E-02
0.297E+02 0.534E+02 -.232E+03 -.331E+02 -.586E+02 0.238E+03 0.326E+01 0.506E+01 -.553E+01 0.107E-02 0.317E-03 -.545E-04
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0.452E+02 0.117E+02 -.810E+02 -.507E+02 -.140E+02 0.773E+02 0.572E+01 0.241E+01 0.375E+01 -.265E-03 -.162E-03 0.299E-02
0.702E+02 -.301E+02 -.212E+03 -.766E+02 0.328E+02 0.215E+03 0.648E+01 -.282E+01 -.378E+01 -.186E-03 0.122E-03 0.317E-03
0.166E+02 -.568E+02 -.160E+03 -.183E+02 0.640E+02 0.163E+03 0.176E+01 -.718E+01 -.323E+01 -.105E-03 -.726E-04 0.208E-02
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0.391E+02 0.718E+01 -.298E+02 -.453E+02 -.810E+01 0.258E+02 0.633E+01 0.936E+00 0.416E+01 -.279E-04 0.563E-04 0.450E-02
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0.391E+02 0.718E+01 -.298E+02 -.453E+02 -.810E+01 0.258E+02 0.633E+01 0.936E+00 0.416E+01 -.543E-05 0.780E-06 0.438E-02
-.687E+02 -.689E+01 -.229E+03 0.753E+02 0.738E+01 0.233E+03 -.666E+01 -.466E+00 -.476E+01 -.595E-03 -.124E-05 -.931E-03
-.381E+02 0.500E+01 -.296E+02 0.441E+02 -.545E+01 0.251E+02 -.612E+01 0.457E+00 0.451E+01 0.797E-04 -.646E-04 0.454E-02
-.687E+02 -.689E+01 -.229E+03 0.753E+02 0.738E+01 0.233E+03 -.666E+01 -.466E+00 -.476E+01 -.595E-03 0.420E-05 -.933E-03
-.381E+02 0.500E+01 -.296E+02 0.441E+02 -.545E+01 0.251E+02 -.612E+01 0.457E+00 0.451E+01 0.891E-04 -.189E-05 0.467E-02
-----------------------------------------------------------------------------------------------
0.657E+02 -.134E+02 -.127E+03 0.355E-12 -.377E-12 0.458E-11 -.657E+02 0.134E+02 0.126E+03 0.444E-02 0.125E-01 0.149E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.054459 -0.018056 -1.180621
3.60523 4.95029 15.29500 -0.054459 -0.018056 -1.180621
6.76327 8.92120 21.20179 0.013023 0.093540 -0.127885
3.15804 3.97090 21.20179 0.013023 0.093540 -0.127885
3.21761 8.12814 18.23747 0.147222 0.168463 -0.163132
3.99071 1.77351 12.34881 -0.435856 0.313896 -1.408814
6.82284 3.17785 18.23747 0.147222 0.168463 -0.163132
0.38547 6.72381 12.34881 -0.435856 0.313896 -1.408814
0.68031 2.16990 18.56721 -0.019227 0.063517 0.232192
6.53042 7.73288 12.04996 0.475203 -0.298628 0.253770
4.28555 7.12020 18.56721 -0.019227 0.063517 0.232192
2.92519 2.78258 12.04996 0.475203 -0.298628 0.253770
3.18023 9.15303 19.33751 -0.025929 0.104480 0.250589
4.03060 0.75340 11.27865 0.008368 0.395610 0.448739
6.78546 4.20273 19.33751 -0.025929 0.104480 0.250589
0.42537 5.70369 11.27865 0.008368 0.395610 0.448739
3.54222 8.77556 16.93736 -0.083059 -0.182828 0.578985
3.67347 1.12733 13.66933 0.003746 -0.317749 1.141724
7.14745 3.82527 16.93736 -0.083059 -0.182828 0.578985
0.06823 6.07763 13.66933 0.003746 -0.317749 1.141724
1.89491 7.44921 18.15182 -0.005286 0.045232 0.267332
5.31508 2.45511 12.46706 0.016892 0.046529 0.344263
5.50015 2.49892 18.15182 -0.005286 0.045232 0.267332
1.70985 7.40541 12.46706 0.016892 0.046529 0.344263
1.58847 0.70781 16.38946 0.093355 -0.012728 0.437023
5.62200 9.19278 14.20054 0.053303 0.081931 0.593494
5.19370 5.65810 16.38946 0.093355 -0.012728 0.437023
2.01677 4.24249 14.20054 0.053303 0.081931 0.593494
2.37590 5.00233 16.95806 -0.076848 -0.016054 0.514995
4.83457 4.89826 13.63194 -0.085681 -0.037275 0.561030
5.98113 0.05203 16.95806 -0.076848 -0.016054 0.514995
1.22934 9.84856 13.63194 -0.085681 -0.037275 0.561030
0.40072 7.92713 15.79183 0.152566 0.152425 0.783510
6.80975 1.97346 14.79817 0.043189 -0.007786 0.738226
4.00595 2.97683 15.79183 0.152566 0.152425 0.783510
3.20452 6.92376 14.79817 0.043189 -0.007786 0.738226
1.05564 0.32282 20.55243 0.499604 -0.015517 -0.596588
1.07053 7.60673 22.03806 -0.308594 0.060464 -0.492637
4.66088 5.27312 20.55243 0.499604 -0.015517 -0.596588
4.67576 2.65643 22.03806 -0.308594 0.060464 -0.492637
1.77107 5.27175 20.54405 -0.549178 -0.106777 -0.117151
1.77535 2.62974 22.04399 0.023867 -0.178070 0.058627
5.37630 0.32145 20.54405 -0.549178 -0.106777 -0.117151
5.38059 7.58003 22.04399 0.023867 -0.178070 0.058627
3.18368 5.11449 22.98533 0.087334 -0.002498 -0.201612
3.18505 2.81196 19.58193 -0.098829 -0.186336 -0.467567
6.78891 0.16420 22.98533 0.087334 -0.002498 -0.201612
6.79029 7.76225 19.58193 -0.098829 -0.186336 -0.467567
1.35905 1.22616 17.19492 0.114988 -0.102244 -0.212032
5.85142 8.67443 13.39508 -0.008210 -0.204354 -0.422872
4.96429 6.17645 17.19492 0.114988 -0.102244 -0.212032
2.24618 3.72414 13.39508 -0.008210 -0.204354 -0.422872
2.33469 0.09726 16.61138 -0.157307 0.191503 -0.185116
4.87578 9.80333 13.97862 -0.080389 0.090510 -0.205604
5.93992 5.04756 16.61138 -0.157307 0.191503 -0.185116
1.27055 4.85303 13.97862 -0.080389 0.090510 -0.205604
1.51617 4.51888 16.87672 0.148030 0.081423 -0.189820
5.69430 5.38171 13.71328 0.087379 0.103260 -0.241786
5.12141 9.46917 16.87672 0.148030 0.081423 -0.189820
2.08906 0.43142 13.71328 0.087379 0.103260 -0.241786
2.18513 5.81929 17.47167 -0.027393 -0.104215 -0.192579
5.02534 4.08130 13.11833 0.009259 -0.083637 -0.245346
5.79037 0.86900 17.47167 -0.027393 -0.104215 -0.192579
1.42010 9.03159 13.11833 0.009259 -0.083637 -0.245346
0.98930 7.66266 16.53308 -0.182084 0.018610 -0.458669
6.22117 2.23793 14.05692 -0.071441 0.029833 -0.495096
4.59454 2.71236 16.53308 -0.182084 0.018610 -0.458669
2.61593 7.18823 14.05692 -0.071441 0.029833 -0.495096
0.26598 7.16896 15.18459 -0.031524 -0.301381 -0.545459
6.94449 2.73163 15.40541 -0.015145 -0.139625 -0.466488
3.87121 2.21866 15.18459 -0.031524 -0.301381 -0.545459
3.33926 7.68193 15.40541 -0.015145 -0.139625 -0.466488
0.70492 0.92589 19.82123 0.087521 -0.088194 0.172833
0.70067 7.00749 22.71658 -0.170448 -0.097082 0.351955
4.31016 5.87618 19.82123 0.087521 -0.088194 0.172833
4.30590 2.05719 22.71658 -0.170448 -0.097082 0.351955
1.87122 9.78569 20.09973 -0.398584 0.215836 0.201843
1.85965 8.02558 22.42824 0.462900 0.164954 0.269765
5.47645 4.83540 20.09973 -0.398584 0.215836 0.201843
5.46488 3.07528 22.42824 0.462900 0.164954 0.269765
0.96538 4.94867 20.03287 0.227332 0.038231 0.047640
0.97068 2.96068 22.49739 0.057567 -0.095325 -0.070674
4.57061 -0.00162 20.03287 0.227332 0.038231 0.047640
4.57591 7.91097 22.49739 0.057567 -0.095325 -0.070674
1.54106 6.13985 20.94027 0.061548 -0.023727 -0.145441
1.53477 1.77727 21.57779 -0.023462 0.122138 -0.036093
5.14630 1.18955 20.94027 0.061548 -0.023727 -0.145441
5.14001 6.72757 21.57779 -0.023462 0.122138 -0.036093
2.37944 5.22735 23.52925 -0.089657 -0.019336 0.247802
2.36532 2.69186 19.02768 0.174992 0.021585 0.150126
5.98467 0.27705 23.52925 -0.089657 -0.019336 0.247802
5.97055 7.64216 19.02768 0.174992 0.021585 0.150126
0.35842 0.21778 23.57202 0.008616 0.010603 0.163492
0.37251 7.70543 18.98083 -0.059216 0.024852 0.059132
3.96366 5.16807 23.57202 0.008616 0.010603 0.163492
3.97775 2.75513 18.98083 -0.059216 0.024852 0.059132
-----------------------------------------------------------------------------------
total drift: -0.000483 -0.003019 -0.001345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.3875267388 eV
energy without entropy= -500.3165270861 energy(sigma->0) = -500.35202691
d Force = 0.3564337E-02[-0.772E-04, 0.721E-02] d Energy = 0.3497367E-02 0.670E-04
d Force = 0.2085636E+02[ 0.209E+02, 0.209E+02] d Ewald = 0.2085635E+02 0.657E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6073304E-01 (-0.9169161E+00)
number of electron 320.0000001 magnetization
augmentation part 24.2634182 magnetization
free energy = -0.495486512088E+03 energy without entropy= -0.495415258527E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3931866E-01 (-0.2164427E-01)
number of electron 320.0000001 magnetization
augmentation part 24.4114547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1131
0.1131
free energy = -0.495525830749E+03 energy without entropy= -0.495479604776E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1900807E-01 (-0.7905428E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2100115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
0.9927 0.0583
free energy = -0.495506822676E+03 energy without entropy= -0.495439510261E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.7657302E-02 (-0.2830061E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2604425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
0.0586 1.0274 1.4228
free energy = -0.495499165374E+03 energy without entropy= -0.495427688860E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8562507E-03 (-0.7438481E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2984050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
1.5701 1.0255 0.0587 0.1795
free energy = -0.495500021625E+03 energy without entropy= -0.495432317718E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.2154154E-02 (-0.3334275E-02)
number of electron 320.0000001 magnetization
augmentation part 24.2885460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
1.8577 1.0173 0.4291 0.0586 0.0489
free energy = -0.495502175779E+03 energy without entropy= -0.495435536847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.3615457E-02 (-0.1404393E-02)
number of electron 320.0000001 magnetization
augmentation part 24.2755804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.0569 0.9473 0.6982 0.3196 0.0586 0.0480
free energy = -0.495498560323E+03 energy without entropy= -0.495427907082E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4801684E-04 (-0.6498806E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2691576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7315
2.2186 1.0046 1.0046 0.5007 0.2856 0.0586 0.0479
free energy = -0.495498512306E+03 energy without entropy= -0.495427718984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.2401819E-04 (-0.1800514E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2696684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
2.3416 1.1751 1.1751 0.7773 0.4176 0.2897 0.0586 0.0479
free energy = -0.495498488288E+03 energy without entropy= -0.495427856848E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1905482E-04 (-0.4175165E-05)
number of electron 320.0000001 magnetization
augmentation part 24.2711680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8676
2.5230 1.6372 1.1315 0.8566 0.8566 0.4083 0.2888 0.0586 0.0479
free energy = -0.495498469233E+03 energy without entropy= -0.495427749115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2922930E-05 (-0.1646188E-05)
number of electron 320.0000001 magnetization
augmentation part 24.2711680 magnetization
free energy = -0.495498466310E+03 energy without entropy= -0.495427730611E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.3931 2 -41.3931 3 -44.6588 4 -44.6588 5 -99.7821
6 -96.4252 7 -99.7821 8 -96.4254 9 -79.4977 10 -76.2678
11 -79.4977 12 -76.2675 13 -79.5157 14 -76.1446 15 -79.5157
16 -76.1453 17 -79.2326 18 -76.5564 19 -79.2325 20 -76.5568
21 -79.4126 22 -76.4589 23 -79.4126 24 -76.4585 25 -78.5210
26 -76.9113 27 -78.5210 28 -76.9113 29 -78.6076 30 -76.6207
31 -78.6077 32 -76.6207 33 -78.0767 34 -77.5124 35 -78.0767
36 -77.5125 37 -80.6093 38 -81.9377 39 -80.6093 40 -81.9377
41 -80.4593 42 -81.0726 43 -80.4593 44 -81.0726 45 -81.7161
46 -80.2091 47 -81.7161 48 -80.2091 49 -42.3267 50 -40.2319
51 -42.3267 52 -40.2318 53 -42.1380 54 -40.3305 55 -42.1380
56 -40.3306 57 -42.1146 58 -40.0273 59 -42.1146 60 -40.0272
61 -42.4074 62 -40.1421 63 -42.4074 64 -40.1420 65 -42.0119
66 -40.8061 67 -42.0119 68 -40.8061 69 -41.3829 70 -41.4319
71 -41.3828 72 -41.4319 73 -43.6737 74 -45.4009 75 -43.6737
76 -45.4009 77 -43.3863 78 -45.3668 79 -43.3863 80 -45.3668
81 -43.5057 82 -44.8218 83 -43.5057 84 -44.8218 85 -44.1787
86 -44.1750 87 -44.1787 88 -44.1750 89 -45.3122 90 -43.5410
91 -45.3122 92 -43.5410 93 -45.3435 94 -43.4313 95 -45.3435
96 -43.4313
E-fermi : -2.3677 XC(G=0): -4.4702 alpha+bet : -3.1374
Fermi energy: -2.3676804574
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.1174 2.00000
2 -28.1061 2.00000
3 -26.5545 2.00000
4 -26.5245 2.00000
5 -26.3018 2.00000
6 -26.2796 2.00000
7 -25.6462 2.00000
8 -25.6452 2.00000
9 -25.1852 2.00000
10 -25.1323 2.00000
11 -25.0036 2.00000
12 -24.9824 2.00000
13 -24.9312 2.00000
14 -24.9208 2.00000
15 -24.8059 2.00000
16 -24.7844 2.00000
17 -24.0499 2.00000
18 -24.0085 2.00000
19 -24.0046 2.00000
20 -23.9758 2.00000
21 -23.8982 2.00000
22 -23.8729 2.00000
23 -23.2930 2.00000
24 -23.2211 2.00000
25 -23.1792 2.00000
26 -23.1461 2.00000
27 -22.7238 2.00000
28 -22.7122 2.00000
29 -22.1532 2.00000
30 -22.1434 2.00000
31 -21.6469 2.00000
32 -21.5733 2.00000
33 -21.3778 2.00000
34 -21.2997 2.00000
35 -20.8693 2.00000
36 -20.7507 2.00000
37 -20.6871 2.00000
38 -20.6830 2.00000
39 -20.5211 2.00000
40 -20.5057 2.00000
41 -14.4126 2.00000
42 -14.4034 2.00000
43 -14.3219 2.00000
44 -14.2248 2.00000
45 -14.2156 2.00000
46 -14.1026 2.00000
47 -13.5845 2.00000
48 -13.5633 2.00000
49 -13.1999 2.00000
50 -13.1502 2.00000
51 -13.1209 2.00000
52 -12.9971 2.00000
53 -12.7861 2.00000
54 -12.6736 2.00000
55 -11.9582 2.00000
56 -11.9390 2.00000
57 -11.7175 2.00000
58 -11.6488 2.00000
59 -11.5354 2.00000
60 -11.5338 2.00000
61 -11.4494 2.00000
62 -11.3646 2.00000
63 -11.2099 2.00000
64 -11.1840 2.00000
65 -11.0829 2.00000
66 -10.9561 2.00000
67 -10.9472 2.00000
68 -10.9369 2.00000
69 -10.7201 2.00000
70 -10.5782 2.00000
71 -10.5369 2.00000
72 -10.4653 2.00000
73 -10.4049 2.00000
74 -10.3477 2.00000
75 -10.2211 2.00000
76 -10.1816 2.00000
77 -10.1276 2.00000
78 -9.9925 2.00000
79 -9.9448 2.00000
80 -9.8261 2.00000
81 -9.7378 2.00000
82 -9.6117 2.00000
83 -9.6056 2.00000
84 -9.5835 2.00000
85 -9.3682 2.00000
86 -9.0587 2.00000
87 -8.9833 2.00000
88 -8.9146 2.00000
89 -8.8486 2.00000
90 -8.8248 2.00000
91 -8.5990 2.00000
92 -8.4614 2.00000
93 -8.3251 2.00000
94 -8.2003 2.00000
95 -8.1346 2.00000
96 -8.1248 2.00000
97 -8.1182 2.00000
98 -8.0896 2.00000
99 -8.0513 2.00000
100 -7.9698 2.00000
101 -7.9629 2.00000
102 -7.9158 2.00000
103 -7.8553 2.00000
104 -7.8304 2.00000
105 -7.7874 2.00000
106 -7.7537 2.00000
107 -7.6592 2.00000
108 -7.6561 2.00000
109 -7.5825 2.00000
110 -7.5163 2.00000
111 -7.4584 2.00000
112 -7.3955 2.00000
113 -7.3157 2.00000
114 -7.2912 2.00000
115 -7.2524 2.00000
116 -7.2419 2.00000
117 -7.1768 2.00000
118 -7.1194 2.00000
119 -7.0665 2.00000
120 -7.0403 2.00000
121 -7.0174 2.00000
122 -6.8522 2.00000
123 -6.5068 2.00000
124 -6.3386 2.00000
125 -6.2775 2.00000
126 -6.1387 2.00000
127 -5.9368 2.00000
128 -5.8942 2.00000
129 -5.7629 2.00000
130 -5.7625 2.00000
131 -5.7173 2.00000
132 -5.6811 2.00000
133 -5.6229 2.00000
134 -5.6099 2.00000
135 -5.4857 2.00000
136 -5.4844 2.00000
137 -5.1661 2.00000
138 -4.9348 2.00000
139 -4.7841 2.00000
140 -4.7505 2.00000
141 -4.6905 2.00000
142 -4.6839 2.00000
143 -4.4446 2.00000
144 -4.3749 2.00000
145 -4.3438 2.00000
146 -4.2297 2.00000
147 -4.1998 2.00000
148 -4.1938 2.00000
149 -4.1746 2.00000
150 -4.1683 2.00000
151 -3.9077 2.00000
152 -3.7977 2.00000
153 -3.5269 2.00000
154 -3.5209 2.00000
155 -2.7772 2.00000
156 -2.6550 2.00000
157 -2.5995 2.00000
158 -2.4599 1.99093
159 -2.4339 1.93881
160 -2.3833 1.34211
161 -2.3796 1.26465
162 -1.4919 0.00000
163 -1.2577 0.00000
164 -0.3225 0.00000
165 0.0682 0.00000
166 0.5239 0.00000
167 0.7540 0.00000
168 0.7597 0.00000
169 1.3021 0.00000
170 1.3975 0.00000
171 1.5378 0.00000
172 1.6686 0.00000
173 1.8707 0.00000
174 1.9806 0.00000
175 2.1326 0.00000
176 2.2604 0.00000
177 2.5043 0.00000
178 2.5738 0.00000
179 2.7372 0.00000
180 2.7819 0.00000
181 2.8963 0.00000
182 2.9463 0.00000
183 3.0563 0.00000
184 3.0768 0.00000
185 3.3076 0.00000
186 3.3691 0.00000
187 3.5061 0.00000
188 3.5928 0.00000
189 3.6904 0.00000
190 3.7161 0.00000
191 3.7807 0.00000
192 3.8231 0.00000
193 3.8277 0.00000
194 3.9487 0.00000
195 3.9894 0.00000
196 4.0943 0.00000
197 4.1255 0.00000
198 4.2524 0.00000
199 4.3041 0.00000
200 4.3098 0.00000
201 4.4334 0.00000
202 4.4557 0.00000
203 4.5448 0.00000
204 4.6719 0.00000
205 4.7850 0.00000
206 4.8905 0.00000
207 4.8918 0.00000
208 4.9893 0.00000
209 5.0264 0.00000
210 5.0529 0.00000
211 5.0863 0.00000
212 5.1751 0.00000
213 5.2508 0.00000
214 5.2679 0.00000
215 5.2837 0.00000
216 5.4232 0.00000
217 5.4868 0.00000
218 5.5384 0.00000
219 5.5864 0.00000
220 5.6061 0.00000
221 5.6337 0.00000
222 5.7868 0.00000
223 5.8375 0.00000
224 5.8738 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.1130 2.00000
2 -28.1073 2.00000
3 -26.5461 2.00000
4 -26.5311 2.00000
5 -26.2967 2.00000
6 -26.2855 2.00000
7 -25.6473 2.00000
8 -25.6468 2.00000
9 -25.1505 2.00000
10 -25.1168 2.00000
11 -25.0396 2.00000
12 -25.0262 2.00000
13 -24.9284 2.00000
14 -24.9232 2.00000
15 -24.8129 2.00000
16 -24.8076 2.00000
17 -24.0315 2.00000
18 -24.0176 2.00000
19 -23.9772 2.00000
20 -23.9384 2.00000
21 -23.8959 2.00000
22 -23.8720 2.00000
23 -23.3160 2.00000
24 -23.2819 2.00000
25 -23.1326 2.00000
26 -23.1128 2.00000
27 -22.7223 2.00000
28 -22.7165 2.00000
29 -22.1530 2.00000
30 -22.1481 2.00000
31 -21.6163 2.00000
32 -21.5767 2.00000
33 -21.3771 2.00000
34 -21.3435 2.00000
35 -20.8394 2.00000
36 -20.7877 2.00000
37 -20.6729 2.00000
38 -20.6663 2.00000
39 -20.5193 2.00000
40 -20.5113 2.00000
41 -14.4113 2.00000
42 -14.3965 2.00000
43 -14.3610 2.00000
44 -14.3058 2.00000
45 -14.2061 2.00000
46 -14.1919 2.00000
47 -13.5876 2.00000
48 -13.5782 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289748
Edisp (eV): -4.96037
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
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-------------------------------------------------------------------------------------
Total -1.89195 -0.72196 -1.86502 0.75494 -0.63546 0.23558
in kB -1.63314 -0.62319 -1.60989 0.65167 -0.54853 0.20335
external pressure = -1.29 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.270E+00 -.119E+01 0.136E+03 0.191E+00 0.114E+01 -.137E+03 0.225E-01 0.346E-01 0.355E+00 -.234E-03 0.145E-02 -.758E-02
-.270E+00 -.119E+01 0.136E+03 0.191E+00 0.114E+01 -.137E+03 0.225E-01 0.346E-01 0.355E+00 0.490E-05 -.197E-02 -.780E-02
-.223E+01 0.222E+01 -.285E+03 0.164E+01 -.195E+01 0.284E+03 0.639E+00 -.215E+00 0.171E+01 -.213E-03 0.224E-03 -.147E-01
-.223E+01 0.222E+01 -.285E+03 0.164E+01 -.195E+01 0.284E+03 0.639E+00 -.215E+00 0.171E+01 -.207E-03 0.135E-03 -.148E-01
-.236E+01 -.124E+02 -.264E+03 0.191E+01 0.130E+02 0.262E+03 0.463E+00 -.541E+00 0.211E+01 0.143E-03 0.201E-03 -.439E-01
0.381E+01 0.877E+01 0.990E+03 -.429E+01 -.907E+01 -.993E+03 0.498E-01 0.610E+00 0.213E+01 -.101E-01 -.212E-02 -.297E-01
-.236E+01 -.124E+02 -.264E+03 0.191E+01 0.130E+02 0.262E+03 0.463E+00 -.541E+00 0.211E+01 -.508E-04 -.986E-03 -.449E-01
0.380E+01 0.876E+01 0.990E+03 -.429E+01 -.907E+01 -.993E+03 0.498E-01 0.610E+00 0.213E+01 -.707E-03 0.306E-02 -.271E-02
-.151E+03 0.135E+03 -.367E+03 0.179E+03 -.162E+03 0.375E+03 -.283E+02 0.274E+02 -.783E+01 0.131E-02 -.115E-02 -.481E-01
0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.196E+03 -.112E+04 0.325E+02 -.301E+02 0.146E+02 -.103E-02 0.565E-02 0.233E-02
-.151E+03 0.135E+03 -.367E+03 0.179E+03 -.162E+03 0.375E+03 -.283E+02 0.274E+02 -.783E+01 0.117E-02 -.103E-02 -.469E-01
0.216E+03 -.166E+03 0.110E+04 -.248E+03 0.196E+03 -.112E+04 0.325E+02 -.301E+02 0.146E+02 0.169E-01 -.243E-01 0.195E-03
0.182E+01 -.151E+03 -.657E+03 -.191E+01 0.178E+03 0.686E+03 0.931E-01 -.271E+02 -.287E+02 0.125E-03 0.192E-02 -.517E-01
-.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.130E+04 -.131E+01 0.344E+02 0.375E+02 -.299E-02 0.235E-01 0.234E-01
0.182E+01 -.151E+03 -.657E+03 -.191E+01 0.178E+03 0.686E+03 0.931E-01 -.271E+02 -.287E+02 0.432E-04 0.105E-02 -.517E-01
-.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.130E+04 -.131E+01 0.344E+02 0.375E+02 0.103E-02 -.287E-02 0.101E-01
-.623E+02 -.113E+03 0.246E+03 0.722E+02 0.131E+03 -.287E+03 -.996E+01 -.183E+02 0.410E+02 0.688E-03 0.319E-02 -.357E-01
0.668E+02 0.116E+03 0.547E+03 -.763E+02 -.133E+03 -.511E+03 0.957E+01 0.170E+02 -.339E+02 0.392E-02 0.134E-01 -.412E-01
-.623E+02 -.113E+03 0.246E+03 0.722E+02 0.131E+03 -.287E+03 -.996E+01 -.183E+02 0.410E+02 0.459E-03 -.521E-03 -.361E-01
0.668E+02 0.116E+03 0.547E+03 -.763E+02 -.133E+03 -.511E+03 0.957E+01 0.170E+02 -.339E+02 0.685E-03 -.137E-02 -.122E-01
0.208E+03 0.981E+02 -.236E+03 -.245E+03 -.118E+03 0.234E+03 0.376E+02 0.202E+02 0.227E+01 -.787E-03 -.695E-03 -.438E-01
-.271E+03 -.102E+03 0.997E+03 0.311E+03 0.120E+03 -.100E+04 -.408E+02 -.187E+02 0.329E+01 -.252E-01 -.159E-01 -.928E-02
0.208E+03 0.981E+02 -.236E+03 -.245E+03 -.118E+03 0.234E+03 0.376E+02 0.202E+02 0.227E+01 -.126E-02 -.124E-02 -.456E-01
-.271E+03 -.102E+03 0.997E+03 0.311E+03 0.120E+03 -.100E+04 -.408E+02 -.187E+02 0.329E+01 -.125E-04 0.352E-02 -.869E-03
-.243E+02 -.349E+02 0.212E+03 0.128E+02 0.416E+02 -.247E+03 0.116E+02 -.677E+01 0.357E+02 0.127E-02 0.224E-02 -.313E-01
0.260E+02 0.376E+02 0.604E+03 -.151E+02 -.439E+02 -.573E+03 -.109E+02 0.645E+01 -.298E+02 -.459E-02 0.961E-02 -.200E-01
-.243E+02 -.349E+02 0.212E+03 0.128E+02 0.416E+02 -.247E+03 0.116E+02 -.677E+01 0.357E+02 -.796E-03 -.197E-02 -.282E-01
0.260E+02 0.376E+02 0.604E+03 -.151E+02 -.439E+02 -.573E+03 -.109E+02 0.645E+01 -.298E+02 0.712E-02 -.124E-01 -.227E-01
-.329E+02 0.413E+02 0.384E+02 0.654E+02 -.545E+02 -.491E+02 -.326E+02 0.131E+02 0.112E+02 0.855E-03 -.221E-02 -.335E-01
0.390E+02 -.566E+02 0.781E+03 -.710E+02 0.703E+02 -.775E+03 0.320E+02 -.137E+02 -.570E+01 -.484E-02 -.151E-01 -.143E-01
-.329E+02 0.413E+02 0.384E+02 0.654E+02 -.545E+02 -.491E+02 -.326E+02 0.131E+02 0.112E+02 -.320E-03 0.164E-02 -.343E-01
0.389E+02 -.566E+02 0.781E+03 -.710E+02 0.703E+02 -.775E+03 0.320E+02 -.137E+02 -.570E+01 0.556E-02 0.918E-02 -.155E-01
0.491E+02 -.750E+01 0.269E+03 -.654E+02 0.377E+02 -.273E+03 0.164E+02 -.300E+02 0.535E+01 -.417E-03 0.232E-02 -.224E-01
-.555E+02 0.575E+01 0.552E+03 0.720E+02 -.360E+02 -.552E+03 -.165E+02 0.302E+02 0.109E+01 -.346E-02 -.400E-04 -.250E-01
0.491E+02 -.750E+01 0.269E+03 -.654E+02 0.377E+02 -.273E+03 0.164E+02 -.300E+02 0.535E+01 -.126E-02 -.319E-02 -.323E-01
-.555E+02 0.575E+01 0.552E+03 0.720E+02 -.360E+02 -.552E+03 -.165E+02 0.302E+02 0.109E+01 0.612E-03 -.321E-03 -.170E-01
-.130E+02 0.752E+01 -.789E+03 0.518E+01 -.102E+02 0.820E+03 0.806E+01 0.266E+01 -.319E+02 -.117E-02 0.684E-03 -.531E-01
-.279E+02 0.495E+01 -.969E+03 0.159E+02 -.984E+00 0.933E+03 0.118E+02 -.389E+01 0.359E+02 -.597E-02 0.808E-03 -.398E-01
-.130E+02 0.752E+01 -.789E+03 0.518E+01 -.102E+02 0.820E+03 0.806E+01 0.266E+01 -.319E+02 -.120E-02 0.317E-03 -.530E-01
-.279E+02 0.495E+01 -.969E+03 0.159E+02 -.984E+00 0.933E+03 0.118E+02 -.389E+01 0.359E+02 -.598E-02 0.746E-03 -.400E-01
-.526E+01 0.168E+01 -.736E+03 0.330E+02 -.167E+02 0.735E+03 -.280E+02 0.151E+02 0.116E+01 0.225E-02 -.973E-03 -.531E-01
0.160E+01 0.640E+00 -.102E+04 0.318E+02 0.105E+02 0.103E+04 -.334E+02 -.112E+02 -.269E+01 0.357E-02 -.587E-03 -.341E-01
-.526E+01 0.167E+01 -.736E+03 0.330E+02 -.167E+02 0.735E+03 -.280E+02 0.151E+02 0.116E+01 0.220E-02 -.604E-03 -.533E-01
0.160E+01 0.640E+00 -.102E+04 0.318E+02 0.105E+02 0.103E+04 -.334E+02 -.112E+02 -.269E+01 0.356E-02 -.525E-03 -.339E-01
-.169E+01 -.220E+02 -.106E+04 0.250E+01 0.205E+02 0.102E+04 -.794E+00 0.155E+01 0.378E+02 0.172E-02 -.242E-02 -.153E-01
-.778E+01 0.159E+02 -.543E+03 0.915E+01 -.165E+02 0.573E+03 -.138E+01 0.447E+00 -.311E+02 -.632E-03 0.336E-03 -.539E-01
-.169E+01 -.220E+02 -.106E+04 0.250E+01 0.205E+02 0.102E+04 -.794E+00 0.155E+01 0.378E+02 0.171E-02 -.233E-02 -.154E-01
-.778E+01 0.159E+02 -.543E+03 0.915E+01 -.165E+02 0.573E+03 -.138E+01 0.447E+00 -.311E+02 -.699E-03 0.696E-03 -.531E-01
0.216E+01 -.308E+02 -.486E+02 -.399E+01 0.350E+02 0.547E+02 0.197E+01 -.431E+01 -.634E+01 0.108E-03 0.307E-04 -.641E-02
0.428E+00 0.306E+02 0.184E+03 0.143E+01 -.350E+02 -.191E+03 -.189E+01 0.425E+01 0.643E+01 -.720E-03 0.171E-02 -.237E-02
0.216E+01 -.308E+02 -.486E+02 -.399E+01 0.350E+02 0.547E+02 0.197E+01 -.431E+01 -.634E+01 -.459E-04 -.250E-03 -.600E-02
0.424E+00 0.306E+02 0.184E+03 0.143E+01 -.350E+02 -.191E+03 -.189E+01 0.425E+01 0.643E+01 0.287E-02 -.376E-02 -.475E-02
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0.462E+02 -.213E+02 0.122E+03 -.522E+02 0.262E+02 -.124E+03 0.586E+01 -.477E+01 0.160E+01 -.112E-02 0.252E-02 -.449E-02
-.471E+02 0.233E+02 0.130E+02 0.529E+02 -.279E+02 -.116E+02 -.591E+01 0.482E+01 -.147E+01 -.308E-03 -.192E-03 -.512E-02
0.462E+02 -.213E+02 0.122E+03 -.522E+02 0.262E+02 -.124E+03 0.586E+01 -.477E+01 0.160E+01 0.105E-02 -.173E-02 -.240E-02
0.446E+02 0.277E+02 0.204E+02 -.511E+02 -.316E+02 -.213E+02 0.665E+01 0.394E+01 0.781E+00 0.399E-03 -.177E-03 -.549E-02
-.421E+02 -.284E+02 0.116E+03 0.489E+02 0.324E+02 -.116E+03 -.664E+01 -.393E+01 -.649E+00 -.865E-03 -.146E-02 -.189E-02
0.446E+02 0.277E+02 0.204E+02 -.511E+02 -.316E+02 -.213E+02 0.665E+01 0.394E+01 0.781E+00 0.179E-03 0.535E-03 -.558E-02
-.422E+02 -.284E+02 0.116E+03 0.489E+02 0.324E+02 -.116E+03 -.664E+01 -.393E+01 -.649E+00 0.206E-02 0.221E-02 -.372E-02
0.175E+02 -.391E+02 -.453E+02 -.190E+02 0.456E+02 0.494E+02 0.139E+01 -.663E+01 -.417E+01 0.137E-03 -.450E-03 -.640E-02
-.182E+02 0.357E+02 0.180E+03 0.196E+02 -.424E+02 -.185E+03 -.141E+01 0.657E+01 0.426E+01 -.174E-02 -.436E-02 -.247E-02
0.175E+02 -.391E+02 -.453E+02 -.190E+02 0.456E+02 0.494E+02 0.139E+01 -.663E+01 -.417E+01 -.132E-05 -.117E-03 -.673E-02
-.182E+02 0.357E+02 0.180E+03 0.196E+02 -.424E+02 -.185E+03 -.141E+01 0.657E+01 0.426E+01 0.793E-03 0.145E-02 -.171E-02
-.262E+02 0.216E+02 -.233E+02 0.308E+02 -.236E+02 0.289E+02 -.478E+01 0.199E+01 -.611E+01 -.124E-04 0.193E-03 -.480E-02
0.222E+02 -.212E+02 0.160E+03 -.270E+02 0.233E+02 -.167E+03 0.473E+01 -.198E+01 0.619E+01 -.176E-02 -.340E-03 -.453E-02
-.262E+02 0.216E+02 -.233E+02 0.308E+02 -.236E+02 0.289E+02 -.478E+01 0.199E+01 -.611E+01 -.242E-03 -.207E-03 -.583E-02
0.222E+02 -.212E+02 0.160E+03 -.270E+02 0.233E+02 -.167E+03 0.473E+01 -.198E+01 0.619E+01 0.275E-03 0.226E-03 -.208E-02
0.153E+02 0.533E+02 0.970E+02 -.166E+02 -.597E+02 -.103E+03 0.127E+01 0.616E+01 0.514E+01 0.340E-04 0.388E-03 -.270E-02
-.157E+02 -.539E+02 0.377E+02 0.169E+02 0.600E+02 -.332E+02 -.128E+01 -.621E+01 -.506E+01 -.221E-03 -.436E-03 -.433E-02
0.153E+02 0.533E+02 0.970E+02 -.166E+02 -.597E+02 -.103E+03 0.127E+01 0.616E+01 0.514E+01 -.127E-03 -.153E-03 -.571E-02
-.157E+02 -.539E+02 0.377E+02 0.169E+02 0.600E+02 -.332E+02 -.128E+01 -.621E+01 -.506E+01 0.793E-04 0.318E-03 -.352E-02
0.246E+02 -.288E+02 -.591E+02 -.271E+02 0.332E+02 0.540E+02 0.264E+01 -.438E+01 0.522E+01 -.698E-04 0.706E-04 -.890E-02
0.294E+02 0.527E+02 -.232E+03 -.327E+02 -.576E+02 0.238E+03 0.320E+01 0.493E+01 -.544E+01 -.112E-02 -.687E-03 -.191E-02
0.246E+02 -.288E+02 -.591E+02 -.271E+02 0.332E+02 0.540E+02 0.264E+01 -.438E+01 0.522E+01 -.777E-04 0.431E-06 -.883E-02
0.294E+02 0.527E+02 -.232E+03 -.327E+02 -.576E+02 0.238E+03 0.320E+01 0.493E+01 -.544E+01 -.112E-02 -.686E-03 -.193E-02
-.425E+02 0.199E+02 -.944E+02 0.477E+02 -.226E+02 0.916E+02 -.532E+01 0.290E+01 0.287E+01 0.419E-04 0.171E-03 -.902E-02
-.714E+02 -.364E+02 -.203E+03 0.780E+02 0.399E+02 0.206E+03 -.648E+01 -.346E+01 -.300E+01 0.699E-03 0.729E-03 -.366E-02
-.425E+02 0.199E+02 -.944E+02 0.477E+02 -.226E+02 0.916E+02 -.532E+01 0.290E+01 0.287E+01 0.293E-04 0.821E-04 -.900E-02
-.714E+02 -.364E+02 -.203E+03 0.780E+02 0.399E+02 0.206E+03 -.648E+01 -.346E+01 -.300E+01 0.697E-03 0.718E-03 -.367E-02
0.451E+02 0.115E+02 -.796E+02 -.510E+02 -.140E+02 0.756E+02 0.583E+01 0.245E+01 0.392E+01 -.710E-04 -.142E-03 -.905E-02
0.701E+02 -.304E+02 -.211E+03 -.764E+02 0.331E+02 0.215E+03 0.646E+01 -.283E+01 -.371E+01 0.101E-03 0.516E-04 -.326E-02
0.451E+02 0.115E+02 -.796E+02 -.510E+02 -.140E+02 0.756E+02 0.583E+01 0.245E+01 0.392E+01 -.823E-04 -.517E-04 -.909E-02
0.701E+02 -.304E+02 -.211E+03 -.764E+02 0.331E+02 0.215E+03 0.646E+01 -.283E+01 -.371E+01 0.100E-03 0.608E-04 -.325E-02
0.156E+02 -.575E+02 -.159E+03 -.173E+02 0.646E+02 0.162E+03 0.167E+01 -.722E+01 -.315E+01 0.182E-03 -.409E-03 -.862E-02
0.120E+02 0.524E+02 -.132E+03 -.137E+02 -.587E+02 0.128E+03 0.165E+01 0.639E+01 0.362E+01 0.453E-04 -.496E-03 -.717E-02
0.156E+02 -.575E+02 -.159E+03 -.173E+02 0.646E+02 0.162E+03 0.167E+01 -.722E+01 -.315E+01 0.176E-03 -.380E-03 -.867E-02
0.120E+02 0.524E+02 -.132E+03 -.137E+02 -.587E+02 0.128E+03 0.165E+01 0.639E+01 0.362E+01 0.417E-04 -.502E-03 -.713E-02
0.695E+02 -.107E+02 -.226E+03 -.762E+02 0.115E+02 0.230E+03 0.669E+01 -.912E+00 -.440E+01 -.542E-03 -.332E-03 0.119E-02
0.399E+02 0.704E+01 -.293E+02 -.464E+02 -.801E+01 0.250E+02 0.649E+01 0.938E+00 0.424E+01 0.514E-04 0.237E-04 -.839E-02
0.695E+02 -.107E+02 -.226E+03 -.762E+02 0.115E+02 0.230E+03 0.669E+01 -.912E+00 -.440E+01 -.545E-03 -.324E-03 0.118E-02
0.399E+02 0.704E+01 -.293E+02 -.464E+02 -.801E+01 0.250E+02 0.649E+01 0.938E+00 0.424E+01 0.187E-04 0.961E-04 -.821E-02
-.680E+02 -.672E+01 -.229E+03 0.746E+02 0.718E+01 0.234E+03 -.657E+01 -.455E+00 -.480E+01 0.864E-03 0.560E-04 0.134E-02
-.384E+02 0.470E+01 -.292E+02 0.446E+02 -.514E+01 0.246E+02 -.621E+01 0.434E+00 0.455E+01 -.146E-03 0.934E-04 -.820E-02
-.680E+02 -.672E+01 -.229E+03 0.746E+02 0.718E+01 0.234E+03 -.657E+01 -.455E+00 -.480E+01 0.864E-03 0.482E-04 0.135E-02
-.384E+02 0.470E+01 -.292E+02 0.446E+02 -.514E+01 0.246E+02 -.621E+01 0.434E+00 0.455E+01 -.153E-03 0.109E-04 -.840E-02
-----------------------------------------------------------------------------------------------
0.662E+02 -.144E+02 -.123E+03 -.426E-13 0.265E-12 0.678E-11 -.662E+02 0.144E+02 0.124E+03 -.164E-01 -.161E-01 -.158E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.056120 -0.021847 -1.204842
3.60523 4.95029 15.29500 -0.056120 -0.021847 -1.204842
6.76173 8.92604 21.17730 0.045653 0.060551 0.123767
3.15650 3.97575 21.17730 0.045653 0.060551 0.123767
3.21918 8.13142 18.24324 0.010950 0.026882 0.117674
3.99071 1.77351 12.34881 -0.438006 0.315713 -1.434976
6.82441 3.18112 18.24324 0.010950 0.026882 0.117674
0.38547 6.72381 12.34881 -0.438006 0.315713 -1.434976
0.67954 2.17208 18.57823 -0.008171 0.066484 0.164290
6.53042 7.73288 12.04996 0.470103 -0.293085 0.257622
4.28478 7.12237 18.57823 -0.008171 0.066484 0.164290
2.92519 2.78258 12.04996 0.470103 -0.293085 0.257622
3.18008 9.15406 19.34629 -0.004111 0.092556 0.169378
4.03060 0.75340 11.27865 0.007981 0.393916 0.449153
6.78532 4.20376 19.34629 -0.004111 0.092556 0.169378
0.42537 5.70369 11.27865 0.007981 0.393916 0.449153
3.54349 8.77521 16.94704 -0.059510 -0.109784 0.405988
3.67347 1.12733 13.66933 0.003000 -0.324405 1.170631
7.14873 3.82492 16.94704 -0.059510 -0.109784 0.405988
0.06823 6.07763 13.66933 0.003000 -0.324405 1.170631
1.89432 7.45080 18.16408 0.065597 0.071404 0.199905
5.31508 2.45511 12.46706 0.027199 0.051034 0.355834
5.49956 2.50051 18.16408 0.065597 0.071404 0.199905
1.70985 7.40541 12.46706 0.027199 0.051034 0.355834
1.58847 0.70781 16.38946 0.096882 -0.011634 0.449144
5.62200 9.19278 14.20054 0.053899 0.083011 0.607434
5.19370 5.65810 16.38946 0.096882 -0.011634 0.449144
2.01677 4.24249 14.20054 0.053899 0.083011 0.607434
2.37590 5.00233 16.95806 -0.081792 -0.011493 0.521429
4.83457 4.89826 13.63194 -0.088645 -0.035015 0.573109
5.98113 0.05203 16.95806 -0.081792 -0.011493 0.521429
1.22934 9.84856 13.63194 -0.088645 -0.035015 0.573109
0.40072 7.92713 15.79183 0.160612 0.156690 0.804424
6.80975 1.97346 14.79817 0.050412 0.001351 0.763971
4.00595 2.97683 15.79183 0.160612 0.156690 0.804424
3.20452 6.92376 14.79817 0.050412 0.001351 0.763971
1.06237 0.32611 20.54796 0.266945 -0.026620 -0.412716
1.06903 7.60755 22.03751 -0.075555 0.081164 -0.203836
4.66760 5.27640 20.54796 0.266945 -0.026620 -0.412716
4.67427 2.65725 22.03751 -0.075555 0.081164 -0.203836
1.76151 5.26490 20.54755 -0.307571 0.031747 -0.002588
1.77763 2.62278 22.04904 0.014878 -0.056545 0.076718
5.36675 0.31461 20.54755 -0.307571 0.031747 -0.002588
5.38287 7.57308 22.04904 0.014878 -0.056545 0.076718
3.18430 5.11639 22.98379 0.027768 0.022960 -0.044693
3.18459 2.80882 19.57735 -0.016062 -0.152126 -0.279997
6.78953 0.16610 22.98379 0.027768 0.022960 -0.044693
6.78982 7.75911 19.57735 -0.016062 -0.152126 -0.279997
1.35905 1.22616 17.19492 0.119309 -0.104245 -0.206017
5.85142 8.67443 13.39508 -0.004208 -0.210258 -0.431436
4.96429 6.17645 17.19492 0.119309 -0.104245 -0.206017
2.24618 3.72414 13.39508 -0.004208 -0.210258 -0.431436
2.33469 0.09726 16.61138 -0.168180 0.203018 -0.182759
4.87578 9.80333 13.97862 -0.085381 0.096175 -0.210654
5.93992 5.04756 16.61138 -0.168180 0.203018 -0.182759
1.27055 4.85303 13.97862 -0.085381 0.096175 -0.210654
1.51617 4.51888 16.87672 0.160140 0.087445 -0.188452
5.69430 5.38171 13.71328 0.091966 0.106012 -0.246308
5.12141 9.46917 16.87672 0.160140 0.087445 -0.188452
2.08906 0.43142 13.71328 0.091966 0.106012 -0.246308
2.18513 5.81929 17.47167 -0.028595 -0.094906 -0.187582
5.02534 4.08130 13.11833 0.009004 -0.088982 -0.249900
5.79037 0.86900 17.47167 -0.028595 -0.094906 -0.187582
1.42010 9.03159 13.11833 0.009004 -0.088982 -0.249900
0.98930 7.66266 16.53308 -0.183699 0.017281 -0.456947
6.22117 2.23793 14.05692 -0.079650 0.033191 -0.509207
4.59454 2.71236 16.53308 -0.183699 0.017281 -0.456947
2.61593 7.18823 14.05692 -0.079650 0.033191 -0.509207
0.26598 7.16896 15.18459 -0.032082 -0.309711 -0.559865
6.94449 2.73163 15.40541 -0.016591 -0.148400 -0.480503
3.87121 2.21866 15.18459 -0.032082 -0.309711 -0.559865
3.33926 7.68193 15.40541 -0.016591 -0.148400 -0.480503
0.70601 0.92545 19.82090 0.081763 -0.000774 0.081770
0.69620 7.00842 22.72237 -0.081556 0.059126 0.175685
4.31125 5.87575 19.82090 0.081763 -0.000774 0.081770
4.30144 2.05812 22.72237 -0.081556 0.059126 0.175685
1.86870 9.78684 20.09784 -0.203908 0.141918 0.108636
1.86724 8.02740 22.43111 0.131765 -0.003690 0.114277
5.47393 4.83655 20.09784 -0.203908 0.141918 0.108636
5.47247 3.07711 22.43111 0.131765 -0.003690 0.114277
0.96734 4.94767 20.02892 -0.013424 -0.026499 -0.059705
0.96951 2.95818 22.49644 0.114124 -0.115696 -0.103003
4.57258 -0.00263 20.02892 -0.013424 -0.026499 -0.059705
4.57475 7.90848 22.49644 0.114124 -0.115696 -0.103003
1.54226 6.14087 20.93369 0.043014 -0.044282 -0.140219
1.53329 1.77913 21.57319 -0.031635 0.061784 -0.042411
5.14750 1.19057 20.93369 0.043014 -0.044282 -0.140219
5.13852 6.72942 21.57319 -0.031635 0.061784 -0.042411
2.38231 5.22655 23.53692 -0.015750 -0.043531 0.122686
2.36791 2.69233 19.02882 -0.020208 -0.024262 -0.002626
5.98754 0.27626 23.53692 -0.015750 -0.043531 0.122686
5.97314 7.64262 19.02882 -0.020208 -0.024262 -0.002626
0.35522 0.21849 23.57832 -0.009105 -0.007662 0.071104
0.37121 7.70626 18.98044 0.056551 0.004039 -0.043387
3.96046 5.16879 23.57832 -0.009105 -0.007662 0.071104
3.97644 2.75597 18.98044 0.056551 0.004039 -0.043387
-----------------------------------------------------------------------------------
total drift: -0.002137 -0.002150 -0.004457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.4588397523 eV
energy without entropy= -500.3881040539 energy(sigma->0) = -500.42347190
d Force = 0.7147417E-01[ 0.471E-01, 0.958E-01] d Energy = 0.7131301E-01 0.161E-03
d Force = 0.1283265E+02[ 0.129E+02, 0.128E+02] d Ewald = 0.1283236E+02 0.290E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.071313 1 .order -0.071474 -0.095827 -0.047122
(g-gl).g = 0.321E+00 g.g = 0.323E+00 gl.gl = 0.234E+00
g(Force) = 0.323E+00 g(Stress)= 0.000E+00 ortho =-0.427E-03
gamma = 1.37176
trial = 0.29736
opt step = 0.59699 (harmonic = 0.58505) maximal distance =0.02461695
next E = -500.482416 (d E = -0.09489)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1195299E-01 (-0.9309001E+00)
number of electron 319.9999989 magnetization
augmentation part 24.2661785 magnetization
free energy = -0.495510422220E+03 energy without entropy= -0.495439455061E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4529607E-01 (-0.2229455E-01)
number of electron 319.9999989 magnetization
augmentation part 24.4244436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1062
0.1062
free energy = -0.495555718294E+03 energy without entropy= -0.495514163071E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2551612E-01 (-0.9001867E-03)
number of electron 319.9999989 magnetization
augmentation part 24.2156593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5240
0.9896 0.0585
free energy = -0.495530202169E+03 energy without entropy= -0.495462504345E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.5495988E-02 (-0.6898088E-03)
number of electron 319.9999989 magnetization
augmentation part 24.2699888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4008
0.9989 0.0587 0.1447
free energy = -0.495524706182E+03 energy without entropy= -0.495454916281E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.2978019E-02 (-0.5501166E-02)
number of electron 319.9999989 magnetization
augmentation part 24.2654264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.5383 0.9981 0.0585 0.0454
free energy = -0.495527684201E+03 energy without entropy= -0.495460134913E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3933364E-02 (-0.1868335E-02)
number of electron 319.9999989 magnetization
augmentation part 24.3008619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
1.8926 1.0036 0.4376 0.0587 0.0452
free energy = -0.495523750837E+03 energy without entropy= -0.495456118623E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.9892835E-03 (-0.1950108E-03)
number of electron 319.9999989 magnetization
augmentation part 24.2749081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.0832 0.9524 0.6860 0.3335 0.0587 0.0452
free energy = -0.495522761554E+03 energy without entropy= -0.495452379157E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1225388E-05 (-0.5041465E-04)
number of electron 319.9999989 magnetization
augmentation part 24.2702652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
2.2231 0.9846 0.9846 0.4816 0.2941 0.0587 0.0452
free energy = -0.495522760328E+03 energy without entropy= -0.495452282025E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.3820788E-04 (-0.1703009E-04)
number of electron 319.9999989 magnetization
augmentation part 24.2721878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7936
2.3443 1.2051 1.2051 0.7726 0.0587 0.0452 0.4234 0.2940
free energy = -0.495522722120E+03 energy without entropy= -0.495452391951E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2162937E-04 (-0.4173527E-05)
number of electron 319.9999989 magnetization
augmentation part 24.2744756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8776
2.5818 1.7554 1.0729 0.8397 0.8397 0.0587 0.0452 0.4122 0.2923
free energy = -0.495522700491E+03 energy without entropy= -0.495452350875E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1431170E-05 (-0.1641886E-05)
number of electron 319.9999989 magnetization
augmentation part 24.2744756 magnetization
free energy = -0.495522699060E+03 energy without entropy= -0.495452305232E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.4228 2 -41.4228 3 -44.6733 4 -44.6733 5 -99.8080
6 -96.4127 7 -99.8080 8 -96.4126 9 -79.5149 10 -76.2498
11 -79.5149 12 -76.2497 13 -79.5197 14 -76.1225 15 -79.5197
16 -76.1225 17 -79.3087 18 -76.5506 19 -79.3087 20 -76.5506
21 -79.4199 22 -76.4457 23 -79.4199 24 -76.4457 25 -78.5732
26 -76.9237 27 -78.5732 28 -76.9238 29 -78.6576 30 -76.6274
31 -78.6576 32 -76.6274 33 -78.1120 34 -77.5444 35 -78.1121
36 -77.5444 37 -80.6382 38 -81.8773 39 -80.6382 40 -81.8773
41 -80.4990 42 -81.0365 43 -80.4990 44 -81.0365 45 -81.6691
46 -80.2754 47 -81.6691 48 -80.2754 49 -42.3771 50 -40.2375
51 -42.3771 52 -40.2375 53 -42.1936 54 -40.3394 55 -42.1936
56 -40.3393 57 -42.1678 58 -40.0326 59 -42.1678 60 -40.0327
61 -42.4527 62 -40.1442 63 -42.4527 64 -40.1442 65 -42.0493
66 -40.8268 67 -42.0492 68 -40.8268 69 -41.4089 70 -41.4722
71 -41.4089 72 -41.4722 73 -43.7358 74 -45.2832 75 -43.7358
76 -45.2832 77 -43.4760 78 -45.2056 79 -43.4760 80 -45.2056
81 -43.6083 82 -44.7698 83 -43.6083 84 -44.7698 85 -44.1910
86 -44.1694 87 -44.1910 88 -44.1694 89 -45.2355 90 -43.6659
91 -45.2355 92 -43.6659 93 -45.2817 94 -43.5185 95 -45.2817
96 -43.5185
E-fermi : -2.3519 XC(G=0): -4.4660 alpha+bet : -3.1374
Fermi energy: -2.3518739467
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.1526 2.00000
2 -28.1411 2.00000
3 -26.4375 2.00000
4 -26.3976 2.00000
5 -26.2388 2.00000
6 -26.2077 2.00000
7 -25.6214 2.00000
8 -25.6213 2.00000
9 -25.2458 2.00000
10 -25.1883 2.00000
11 -25.0685 2.00000
12 -25.0424 2.00000
13 -24.9185 2.00000
14 -24.9114 2.00000
15 -24.9080 2.00000
16 -24.8886 2.00000
17 -24.1186 2.00000
18 -24.0538 2.00000
19 -24.0202 2.00000
20 -23.9961 2.00000
21 -23.9196 2.00000
22 -23.8823 2.00000
23 -23.3432 2.00000
24 -23.2724 2.00000
25 -23.2295 2.00000
26 -23.1977 2.00000
27 -22.7576 2.00000
28 -22.7464 2.00000
29 -22.1837 2.00000
30 -22.1745 2.00000
31 -21.6556 2.00000
32 -21.5838 2.00000
33 -21.3829 2.00000
34 -21.3053 2.00000
35 -20.8622 2.00000
36 -20.7442 2.00000
37 -20.6743 2.00000
38 -20.6705 2.00000
39 -20.5034 2.00000
40 -20.4892 2.00000
41 -14.4096 2.00000
42 -14.2960 2.00000
43 -14.2280 2.00000
44 -14.1328 2.00000
45 -14.1110 2.00000
46 -14.0924 2.00000
47 -13.5525 2.00000
48 -13.5359 2.00000
49 -13.2775 2.00000
50 -13.2234 2.00000
51 -13.1911 2.00000
52 -13.0998 2.00000
53 -12.8808 2.00000
54 -12.7381 2.00000
55 -12.0023 2.00000
56 -11.9437 2.00000
57 -11.7299 2.00000
58 -11.6204 2.00000
59 -11.5705 2.00000
60 -11.5546 2.00000
61 -11.4870 2.00000
62 -11.3826 2.00000
63 -11.2409 2.00000
64 -11.2100 2.00000
65 -11.0653 2.00000
66 -10.9741 2.00000
67 -10.9618 2.00000
68 -10.9200 2.00000
69 -10.7357 2.00000
70 -10.5577 2.00000
71 -10.5545 2.00000
72 -10.4437 2.00000
73 -10.4283 2.00000
74 -10.3533 2.00000
75 -10.2412 2.00000
76 -10.2052 2.00000
77 -10.1432 2.00000
78 -10.0193 2.00000
79 -9.9543 2.00000
80 -9.8327 2.00000
81 -9.7456 2.00000
82 -9.6501 2.00000
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84 -9.6088 2.00000
85 -9.3762 2.00000
86 -9.0649 2.00000
87 -8.9396 2.00000
88 -8.8846 2.00000
89 -8.8616 2.00000
90 -8.8520 2.00000
91 -8.6424 2.00000
92 -8.4072 2.00000
93 -8.3458 2.00000
94 -8.1799 2.00000
95 -8.1573 2.00000
96 -8.1264 2.00000
97 -8.1225 2.00000
98 -8.0945 2.00000
99 -8.0657 2.00000
100 -7.9961 2.00000
101 -7.9840 2.00000
102 -7.9184 2.00000
103 -7.8777 2.00000
104 -7.8316 2.00000
105 -7.8018 2.00000
106 -7.7812 2.00000
107 -7.6913 2.00000
108 -7.6757 2.00000
109 -7.6043 2.00000
110 -7.5129 2.00000
111 -7.4900 2.00000
112 -7.3943 2.00000
113 -7.3156 2.00000
114 -7.3107 2.00000
115 -7.2965 2.00000
116 -7.2843 2.00000
117 -7.2176 2.00000
118 -7.1627 2.00000
119 -7.1133 2.00000
120 -7.0831 2.00000
121 -7.0586 2.00000
122 -6.8885 2.00000
123 -6.5200 2.00000
124 -6.3579 2.00000
125 -6.2885 2.00000
126 -6.1497 2.00000
127 -5.9518 2.00000
128 -5.9067 2.00000
129 -5.8057 2.00000
130 -5.8025 2.00000
131 -5.7593 2.00000
132 -5.7190 2.00000
133 -5.6641 2.00000
134 -5.6508 2.00000
135 -5.5299 2.00000
136 -5.5278 2.00000
137 -5.1927 2.00000
138 -4.9621 2.00000
139 -4.7785 2.00000
140 -4.7543 2.00000
141 -4.6874 2.00000
142 -4.6838 2.00000
143 -4.4411 2.00000
144 -4.3812 2.00000
145 -4.3472 2.00000
146 -4.2491 2.00000
147 -4.1905 2.00000
148 -4.1851 2.00000
149 -4.1633 2.00000
150 -4.1602 2.00000
151 -3.9180 2.00000
152 -3.8129 2.00000
153 -3.5363 2.00000
154 -3.5302 2.00000
155 -2.7603 2.00000
156 -2.6458 2.00000
157 -2.5900 2.00000
158 -2.4455 1.99190
159 -2.4194 1.94369
160 -2.3677 1.34574
161 -2.3641 1.27129
162 -1.4751 0.00000
163 -1.2509 0.00000
164 -0.3250 0.00000
165 0.0883 0.00000
166 0.5019 0.00000
167 0.7692 0.00000
168 0.7701 0.00000
169 1.3225 0.00000
170 1.4002 0.00000
171 1.5472 0.00000
172 1.6915 0.00000
173 1.8892 0.00000
174 1.9693 0.00000
175 2.1192 0.00000
176 2.2670 0.00000
177 2.5082 0.00000
178 2.5894 0.00000
179 2.7180 0.00000
180 2.7837 0.00000
181 2.8845 0.00000
182 2.9146 0.00000
183 3.0515 0.00000
184 3.0607 0.00000
185 3.3053 0.00000
186 3.3499 0.00000
187 3.5061 0.00000
188 3.5878 0.00000
189 3.6754 0.00000
190 3.6952 0.00000
191 3.7924 0.00000
192 3.8240 0.00000
193 3.8245 0.00000
194 3.9423 0.00000
195 3.9842 0.00000
196 4.0949 0.00000
197 4.1125 0.00000
198 4.2497 0.00000
199 4.2746 0.00000
200 4.3173 0.00000
201 4.4263 0.00000
202 4.4583 0.00000
203 4.5284 0.00000
204 4.6628 0.00000
205 4.7810 0.00000
206 4.8461 0.00000
207 4.8734 0.00000
208 4.9520 0.00000
209 5.0171 0.00000
210 5.0717 0.00000
211 5.0922 0.00000
212 5.1657 0.00000
213 5.2337 0.00000
214 5.2689 0.00000
215 5.2840 0.00000
216 5.4259 0.00000
217 5.4916 0.00000
218 5.5204 0.00000
219 5.5812 0.00000
220 5.6119 0.00000
221 5.6314 0.00000
222 5.8021 0.00000
223 5.8292 0.00000
224 5.8713 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.1481 2.00000
2 -28.1423 2.00000
3 -26.4269 2.00000
4 -26.4069 2.00000
5 -26.2312 2.00000
6 -26.2156 2.00000
7 -25.6230 2.00000
8 -25.6230 2.00000
9 -25.2116 2.00000
10 -25.1747 2.00000
11 -25.1030 2.00000
12 -25.0874 2.00000
13 -24.9158 2.00000
14 -24.9134 2.00000
15 -24.9103 2.00000
16 -24.9081 2.00000
17 -24.1052 2.00000
18 -24.0813 2.00000
19 -23.9854 2.00000
20 -23.9464 2.00000
21 -23.9186 2.00000
22 -23.8836 2.00000
23 -23.3638 2.00000
24 -23.3305 2.00000
25 -23.1852 2.00000
26 -23.1659 2.00000
27 -22.7562 2.00000
28 -22.7506 2.00000
29 -22.1836 2.00000
30 -22.1790 2.00000
31 -21.6258 2.00000
32 -21.5873 2.00000
33 -21.3819 2.00000
34 -21.3483 2.00000
35 -20.8319 2.00000
36 -20.7800 2.00000
37 -20.6611 2.00000
38 -20.6549 2.00000
39 -20.5018 2.00000
40 -20.4945 2.00000
41 -14.4446 2.00000
42 -14.3477 2.00000
43 -14.2642 2.00000
44 -14.2435 2.00000
45 -14.0924 2.00000
46 -14.0841 2.00000
47 -13.5575 2.00000
48 -13.5520 2.00000
49 -13.2954 2.00000
50 -13.2475 2.00000
51 -13.1410 2.00000
52 -13.0153 2.00000
53 -12.8382 2.00000
54 -12.6253 2.00000
55 -12.0058 2.00000
56 -12.0004 2.00000
57 -11.7371 2.00000
58 -11.6833 2.00000
59 -11.5377 2.00000
60 -11.4636 2.00000
61 -11.4005 2.00000
62 -11.3822 2.00000
63 -11.1704 2.00000
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65 -11.0196 2.00000
66 -11.0106 2.00000
67 -10.9533 2.00000
68 -10.9399 2.00000
69 -10.8091 2.00000
70 -10.7110 2.00000
71 -10.5059 2.00000
72 -10.4738 2.00000
73 -10.4153 2.00000
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77 -10.1120 2.00000
78 -10.0801 2.00000
79 -9.8705 2.00000
80 -9.8148 2.00000
81 -9.7297 2.00000
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84 -9.6171 2.00000
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86 -9.1082 2.00000
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90 -8.8854 2.00000
91 -8.5194 2.00000
92 -8.3699 2.00000
93 -8.3657 2.00000
94 -8.3299 2.00000
95 -8.2537 2.00000
96 -8.1872 2.00000
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100 -8.0112 2.00000
101 -7.9514 2.00000
102 -7.9296 2.00000
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106 -7.7423 2.00000
107 -7.6592 2.00000
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111 -7.4277 2.00000
112 -7.3624 2.00000
113 -7.3400 2.00000
114 -7.3317 2.00000
115 -7.2800 2.00000
116 -7.2774 2.00000
117 -7.2398 2.00000
118 -7.2178 2.00000
119 -7.1565 2.00000
120 -7.1221 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: 1289764
Edisp (eV): -4.95895
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77161.13583 77244.52952-83491.34126 -300.91178 1093.72497 389.12098
Hartree 82044.40887 82319.99042-76241.11091 -160.98542 506.91234 196.04710
E(xc) -1467.92986 -1469.70600 -1470.08006 -0.90003 3.38120 0.87904
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n-local -844.39747 -844.27558 -847.66356 0.76195 4.51200 1.16015
augment 207.54134 213.73065 214.33879 2.54150 -10.67723 -3.87728
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.78603 -6.94680 -6.19495 0.05112 0.14809 -0.00287
-------------------------------------------------------------------------------------
Total -1.47290 -0.67287 -1.50103 0.34826 -0.62546 0.43853
in kB -1.27141 -0.58082 -1.29569 0.30062 -0.53990 0.37854
external pressure = -1.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
0.667E+02 -.154E+02 -.121E+03 -.163E-12 -.484E-12 0.888E-12 -.667E+02 0.154E+02 0.123E+03 -.371E-02 -.209E-01 -.153E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.057759 -0.025704 -1.229316
3.60523 4.95029 15.29500 -0.057759 -0.025704 -1.229316
6.76018 8.93092 21.15263 0.082918 0.031162 0.372767
3.15495 3.98063 21.15263 0.082918 0.031162 0.372767
3.22076 8.13472 18.24906 -0.127125 -0.117769 0.409989
3.99071 1.77351 12.34881 -0.442852 0.317438 -1.471786
6.82600 3.18442 18.24906 -0.127125 -0.117769 0.409989
0.38547 6.72381 12.34881 -0.442852 0.317438 -1.471786
0.67877 2.17426 18.58933 0.001900 0.070783 0.094791
6.53042 7.73288 12.04996 0.469819 -0.292086 0.266403
4.28400 7.12456 18.58933 0.001900 0.070783 0.094791
2.92519 2.78258 12.04996 0.469819 -0.292086 0.266403
3.17994 9.15510 19.35514 0.017681 0.079797 0.085557
4.03060 0.75340 11.27865 0.008030 0.397828 0.458077
6.78517 4.20480 19.35514 0.017681 0.079797 0.085557
0.42537 5.70369 11.27865 0.008030 0.397828 0.458077
3.54477 8.77486 16.95680 -0.034247 -0.033723 0.225801
3.67347 1.12733 13.66933 0.002336 -0.331052 1.200747
7.15001 3.82456 16.95680 -0.034247 -0.033723 0.225801
0.06823 6.07763 13.66933 0.002336 -0.331052 1.200747
1.89372 7.45240 18.17643 0.137035 0.097250 0.131032
5.31508 2.45511 12.46706 0.035477 0.054353 0.369901
5.49896 2.50211 18.17643 0.137035 0.097250 0.131032
1.70985 7.40541 12.46706 0.035477 0.054353 0.369901
1.58847 0.70781 16.38946 0.100703 -0.010799 0.461708
5.62200 9.19278 14.20054 0.054479 0.084350 0.622058
5.19370 5.65810 16.38946 0.100703 -0.010799 0.461708
2.01677 4.24249 14.20054 0.054479 0.084350 0.622058
2.37590 5.00233 16.95806 -0.087123 -0.006977 0.528115
4.83457 4.89826 13.63194 -0.091972 -0.032285 0.585906
5.98113 0.05203 16.95806 -0.087123 -0.006977 0.528115
1.22934 9.84856 13.63194 -0.091972 -0.032285 0.585906
0.40072 7.92713 15.79183 0.168607 0.161113 0.825810
6.80975 1.97346 14.79817 0.057742 0.010296 0.790127
4.00595 2.97683 15.79183 0.168607 0.161113 0.825810
3.20452 6.92376 14.79817 0.057742 0.010296 0.790127
1.06914 0.32942 20.54345 0.025984 -0.030982 -0.221134
1.06753 7.60837 22.03696 0.141933 0.094492 0.072197
4.67438 5.27972 20.54345 0.025984 -0.030982 -0.221134
4.67277 2.65808 22.03696 0.141933 0.094492 0.072197
1.75188 5.25801 20.55107 -0.065557 0.183867 0.128177
1.77993 2.61578 22.05412 -0.002697 0.058827 0.095337
5.35712 0.30771 20.55107 -0.065557 0.183867 0.128177
5.38517 7.56607 22.05412 -0.002697 0.058827 0.095337
3.18492 5.11830 22.98223 -0.030414 0.050033 0.122970
3.18412 2.80566 19.57274 0.074407 -0.121639 -0.088804
6.79015 0.16801 22.98223 -0.030414 0.050033 0.122970
6.78935 7.75595 19.57274 0.074407 -0.121639 -0.088804
1.35905 1.22616 17.19492 0.123673 -0.106316 -0.200065
5.85142 8.67443 13.39508 0.000415 -0.216495 -0.440666
4.96429 6.17645 17.19492 0.123673 -0.106316 -0.200065
2.24618 3.72414 13.39508 0.000415 -0.216495 -0.440666
2.33469 0.09726 16.61138 -0.179095 0.214565 -0.180513
4.87578 9.80333 13.97862 -0.090403 0.101867 -0.215668
5.93992 5.04756 16.61138 -0.179095 0.214565 -0.180513
1.27055 4.85303 13.97862 -0.090403 0.101867 -0.215668
1.51617 4.51888 16.87672 0.172270 0.093524 -0.187147
5.69430 5.38171 13.71328 0.096398 0.108719 -0.250886
5.12141 9.46917 16.87672 0.172270 0.093524 -0.187147
2.08906 0.43142 13.71328 0.096398 0.108719 -0.250886
2.18513 5.81929 17.47167 -0.029884 -0.085639 -0.182485
5.02534 4.08130 13.11833 0.008729 -0.095009 -0.254695
5.79037 0.86900 17.47167 -0.029884 -0.085639 -0.182485
1.42010 9.03159 13.11833 0.008729 -0.095009 -0.254695
0.98930 7.66266 16.53308 -0.185424 0.016020 -0.455189
6.22117 2.23793 14.05692 -0.088071 0.036553 -0.523787
4.59454 2.71236 16.53308 -0.185424 0.016020 -0.455189
2.61593 7.18823 14.05692 -0.088071 0.036553 -0.523787
0.26598 7.16896 15.18459 -0.032719 -0.318072 -0.574422
6.94449 2.73163 15.40541 -0.018004 -0.156850 -0.494269
3.87121 2.21866 15.18459 -0.032719 -0.318072 -0.574422
3.33926 7.68193 15.40541 -0.018004 -0.156850 -0.494269
0.70711 0.92501 19.82057 0.074988 0.087884 -0.010221
0.69170 7.00935 22.72821 0.005667 0.210828 0.001070
4.31235 5.87531 19.82057 0.074988 0.087884 -0.010221
4.29694 2.05906 22.72821 0.005667 0.210828 0.001070
1.86616 9.78800 20.09594 0.000460 0.060166 0.008871
1.87489 8.02924 22.43400 -0.182421 -0.161152 -0.033117
5.47140 4.83770 20.09594 0.000460 0.060166 0.008871
5.48012 3.07895 22.43400 -0.182421 -0.161152 -0.033117
0.96933 4.94665 20.02495 -0.259388 -0.092293 -0.178588
0.96834 2.95567 22.49548 0.175303 -0.138236 -0.136594
4.57456 -0.00364 20.02495 -0.259388 -0.092293 -0.178588
4.57358 7.90596 22.49548 0.175303 -0.138236 -0.136594
1.54347 6.14190 20.92706 0.027220 -0.075060 -0.139278
1.53179 1.78100 21.56854 -0.038712 0.006000 -0.048040
5.14871 1.19160 20.92706 0.027220 -0.075060 -0.139278
5.13702 6.73129 21.56854 -0.038712 0.006000 -0.048040
2.38520 5.22575 23.54465 0.059188 -0.066609 -0.005958
2.37051 2.69280 19.02997 -0.226652 -0.071398 -0.162243
5.99044 0.27546 23.54465 0.059188 -0.066609 -0.005958
5.97575 7.64309 19.02997 -0.226652 -0.071398 -0.162243
0.35200 0.21921 23.58467 -0.028333 -0.024690 -0.024455
0.36989 7.70710 18.98004 0.175490 -0.016881 -0.148087
3.95724 5.16951 23.58467 -0.028333 -0.024690 -0.024455
3.97513 2.75681 18.98004 0.175490 -0.016881 -0.148087
-----------------------------------------------------------------------------------
total drift: -0.001301 -0.002519 -0.005754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.4816455452 eV
energy without entropy= -500.4112517172 energy(sigma->0) = -500.44644863
d Force = 0.2301314E-01[-0.146E-02, 0.475E-01] d Energy = 0.2280579E-01 0.207E-03
d Force = 0.1303319E+02[ 0.131E+02, 0.130E+02] d Ewald = 0.1303289E+02 0.300E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2562781E-01 (-0.4071619E+00)
number of electron 319.9999982 magnetization
augmentation part 24.3037132 magnetization
free energy = -0.495548328301E+03 energy without entropy= -0.495479231147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6462356E-01 (-0.1035755E-01)
number of electron 319.9999982 magnetization
augmentation part 24.1864590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1870
0.1870
free energy = -0.495612951858E+03 energy without entropy= -0.495553541526E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.5822571E-01 (-0.2697997E-02)
number of electron 319.9999982 magnetization
augmentation part 24.2794998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4550
0.7257 0.1842
free energy = -0.495554726149E+03 energy without entropy= -0.495483819100E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5161577E-02 (-0.1993441E-02)
number of electron 319.9999982 magnetization
augmentation part 24.2855921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3351
0.7514 0.1843 0.0697
free energy = -0.495559887726E+03 energy without entropy= -0.495494360243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.4817683E-02 (-0.4099599E-02)
number of electron 319.9999982 magnetization
augmentation part 24.2880153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
1.0983 1.0983 0.1855 0.0472
free energy = -0.495555070043E+03 energy without entropy= -0.495486164888E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2016335E-02 (-0.4800405E-03)
number of electron 319.9999982 magnetization
augmentation part 24.2401622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
1.8504 1.0295 0.2908 0.1970 0.0473
free energy = -0.495557086378E+03 energy without entropy= -0.495486009830E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1153098E-02 (-0.1897829E-02)
number of electron 319.9999982 magnetization
augmentation part 24.3232143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7460
2.3584 0.8889 0.7749 0.2034 0.2034 0.0473
free energy = -0.495555933280E+03 energy without entropy= -0.495489487869E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1182749E-02 (-0.5395692E-04)
number of electron 319.9999982 magnetization
augmentation part 24.2633736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
2.3775 0.9673 0.7180 0.3569 0.2000 0.2000 0.0473
free energy = -0.495554750530E+03 energy without entropy= -0.495484851779E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4517762E-03 (-0.6216374E-04)
number of electron 319.9999982 magnetization
augmentation part 24.2954671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
2.4744 0.9131 0.9131 0.4689 0.0473 0.2915 0.1939 0.1939
free energy = -0.495554298754E+03 energy without entropy= -0.495485035234E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1171096E-03 (-0.1521960E-04)
number of electron 319.9999982 magnetization
augmentation part 24.2894275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7517
2.5360 1.1703 1.1703 0.7554 0.3936 0.0473 0.3026 0.1951 0.1951
free energy = -0.495554181644E+03 energy without entropy= -0.495484420308E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2953300E-04 (-0.1685897E-05)
number of electron 319.9999982 magnetization
augmentation part 24.2857373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
2.6445 1.7157 1.1240 0.8137 0.8137 0.0473 0.4097 0.1951 0.1951 0.2958
free energy = -0.495554152111E+03 energy without entropy= -0.495484143959E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.6517803E-05 (-0.1012366E-05)
number of electron 319.9999982 magnetization
augmentation part 24.2857373 magnetization
free energy = -0.495554158629E+03 energy without entropy= -0.495484009799E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.4330 2 -41.4330 3 -44.7003 4 -44.7003 5 -99.8234
6 -96.4005 7 -99.8234 8 -96.4004 9 -79.5403 10 -76.2352
11 -79.5402 12 -76.2350 13 -79.5475 14 -76.1062 15 -79.5475
16 -76.1060 17 -79.2874 18 -76.5418 19 -79.2874 20 -76.5419
21 -79.4646 22 -76.4339 23 -79.4646 24 -76.4337 25 -78.5932
26 -76.9238 27 -78.5932 28 -76.9238 29 -78.6810 30 -76.6248
31 -78.6810 32 -76.6248 33 -78.1319 34 -77.5511 35 -78.1319
36 -77.5511 37 -80.6625 38 -81.8712 39 -80.6625 40 -81.8712
41 -80.5082 42 -81.0432 43 -80.5082 44 -81.0432 45 -81.6693
46 -80.2786 47 -81.6693 48 -80.2786 49 -42.4016 50 -40.2343
51 -42.4016 52 -40.2343 53 -42.2058 54 -40.3376 55 -42.2058
56 -40.3376 57 -42.1817 58 -40.0293 59 -42.1817 60 -40.0293
61 -42.4833 62 -40.1394 63 -42.4833 64 -40.1394 65 -42.0762
66 -40.8292 67 -42.0762 68 -40.8292 69 -41.4214 70 -41.4781
71 -41.4214 72 -41.4780 73 -43.7879 74 -45.2614 75 -43.7879
76 -45.2614 77 -43.5544 78 -45.2400 79 -43.5544 80 -45.2400
81 -43.5706 82 -44.8310 83 -43.5706 84 -44.8310 85 -44.2659
86 -44.1629 87 -44.2659 88 -44.1629 89 -45.2495 90 -43.6475
91 -45.2495 92 -43.6475 93 -45.2889 94 -43.5234 95 -45.2889
96 -43.5234
E-fermi : -2.3385 XC(G=0): -4.4605 alpha+bet : -3.1374
Fermi energy: -2.3385226010
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.1831 2.00000
3 -26.4413 2.00000
4 -26.4000 2.00000
5 -26.2498 2.00000
6 -26.2175 2.00000
7 -25.6482 2.00000
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31 -21.6539 2.00000
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34 -21.3022 2.00000
35 -20.8529 2.00000
36 -20.7354 2.00000
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39 -20.4890 2.00000
40 -20.4753 2.00000
41 -14.4373 2.00000
42 -14.2963 2.00000
43 -14.2304 2.00000
44 -14.1466 2.00000
45 -14.1062 2.00000
46 -14.0945 2.00000
47 -13.5650 2.00000
48 -13.5518 2.00000
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50 -13.2565 2.00000
51 -13.2353 2.00000
52 -13.1212 2.00000
53 -12.9237 2.00000
54 -12.7889 2.00000
55 -12.0175 2.00000
56 -11.9555 2.00000
57 -11.7392 2.00000
58 -11.6221 2.00000
59 -11.5886 2.00000
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61 -11.5045 2.00000
62 -11.4012 2.00000
63 -11.2594 2.00000
64 -11.2238 2.00000
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66 -10.9858 2.00000
67 -10.9686 2.00000
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149 -4.1522 2.00000
150 -4.1496 2.00000
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153 -3.5353 2.00000
154 -3.5288 2.00000
155 -2.7472 2.00000
156 -2.6354 2.00000
157 -2.5795 2.00000
158 -2.4328 1.99236
159 -2.4067 1.94602
160 -2.3543 1.34497
161 -2.3508 1.27162
162 -1.4547 0.00000
163 -1.2394 0.00000
164 -0.3176 0.00000
165 0.0987 0.00000
166 0.5036 0.00000
167 0.7735 0.00000
168 0.7814 0.00000
169 1.3395 0.00000
170 1.4012 0.00000
171 1.5609 0.00000
172 1.6992 0.00000
173 1.9022 0.00000
174 1.9689 0.00000
175 2.1145 0.00000
176 2.2710 0.00000
177 2.5188 0.00000
178 2.6011 0.00000
179 2.7089 0.00000
180 2.8008 0.00000
181 2.8810 0.00000
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183 3.0588 0.00000
184 3.0726 0.00000
185 3.2945 0.00000
186 3.3531 0.00000
187 3.5051 0.00000
188 3.5891 0.00000
189 3.6879 0.00000
190 3.7064 0.00000
191 3.7945 0.00000
192 3.8218 0.00000
193 3.8262 0.00000
194 3.9540 0.00000
195 3.9940 0.00000
196 4.0963 0.00000
197 4.1226 0.00000
198 4.2401 0.00000
199 4.2920 0.00000
200 4.3229 0.00000
201 4.4293 0.00000
202 4.4630 0.00000
203 4.5329 0.00000
204 4.6468 0.00000
205 4.7760 0.00000
206 4.8275 0.00000
207 4.8581 0.00000
208 4.9508 0.00000
209 5.0134 0.00000
210 5.0798 0.00000
211 5.1061 0.00000
212 5.1557 0.00000
213 5.2313 0.00000
214 5.2649 0.00000
215 5.2938 0.00000
216 5.4244 0.00000
217 5.4966 0.00000
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219 5.5847 0.00000
220 5.6150 0.00000
221 5.6359 0.00000
222 5.8091 0.00000
223 5.8257 0.00000
224 5.8682 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -28.1843 2.00000
3 -26.4304 2.00000
4 -26.4097 2.00000
5 -26.2418 2.00000
6 -26.2256 2.00000
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160 -2.3607 1.46906
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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: 1289758
Edisp (eV): -4.95749
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77153.12025 77226.70746-83479.89485 -302.04986 1093.98084 389.52421
Hartree 82027.86016 82299.48904-76222.29791 -161.56483 506.38367 195.78329
E(xc) -1468.06892 -1469.86939 -1470.25073 -0.89068 3.37044 0.89020
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n-local -844.62406 -844.65538 -848.15785 0.88766 4.58738 1.28832
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vdW -6.78490 -6.94843 -6.20294 0.05251 0.14822 0.00130
-------------------------------------------------------------------------------------
Total -0.63424 -0.13637 -1.45687 -0.06151 -0.42515 0.07561
in kB -0.54748 -0.11772 -1.25758 -0.05309 -0.36699 0.06526
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-----------------------------------------------------------------------------------------------
0.659E+02 -.168E+02 -.119E+03 0.426E-13 0.276E-12 0.193E-11 -.658E+02 0.169E+02 0.123E+03 -.180E-01 -.378E-01 -.327E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.058184 -0.023343 -1.243669
3.60523 4.95029 15.29500 -0.058184 -0.023343 -1.243669
6.76095 8.93354 21.14853 0.079519 0.010870 0.383829
3.15572 3.98325 21.14853 0.079519 0.010870 0.383829
3.21925 8.13410 18.25861 0.026975 0.026769 0.211630
3.99071 1.77351 12.34881 -0.443380 0.319094 -1.484657
6.82448 3.18380 18.25861 0.026975 0.026769 0.211630
0.38547 6.72381 12.34881 -0.443380 0.319094 -1.484657
0.67847 2.17642 18.59570 0.033226 0.014144 0.127788
6.53042 7.73288 12.04996 0.467436 -0.289366 0.268308
4.28370 7.12671 18.59570 0.033226 0.014144 0.127788
2.92519 2.78258 12.04996 0.467436 -0.289366 0.268308
3.18018 9.15691 19.36039 0.024718 0.090059 0.138584
4.03060 0.75340 11.27865 0.007700 0.396721 0.457552
6.78542 4.20662 19.36039 0.024718 0.090059 0.138584
0.42537 5.70369 11.27865 0.007700 0.396721 0.457552
3.54473 8.77412 16.96485 -0.054079 -0.047880 0.254619
3.67347 1.12733 13.66933 0.001853 -0.333906 1.217063
7.14996 3.82383 16.96485 -0.054079 -0.047880 0.254619
0.06823 6.07763 13.66933 0.001853 -0.333906 1.217063
1.89583 7.45476 18.18396 -0.006454 0.008148 0.141671
5.31508 2.45511 12.46706 0.039852 0.056242 0.375424
5.50106 2.50447 18.18396 -0.006454 0.008148 0.141671
1.70985 7.40541 12.46706 0.039852 0.056242 0.375424
1.58847 0.70781 16.38946 0.093785 -0.001501 0.473024
5.62200 9.19278 14.20054 0.056044 0.084709 0.629500
5.19370 5.65810 16.38946 0.093785 -0.001501 0.473024
2.01677 4.24249 14.20054 0.056044 0.084709 0.629500
2.37590 5.00233 16.95806 -0.084856 0.011730 0.536826
4.83457 4.89826 13.63194 -0.094138 -0.031506 0.592320
5.98113 0.05203 16.95806 -0.084856 0.011730 0.536826
1.22934 9.84856 13.63194 -0.094138 -0.031506 0.592320
0.40072 7.92713 15.79183 0.177040 0.161695 0.847686
6.80975 1.97346 14.79817 0.059457 0.013039 0.800814
4.00595 2.97683 15.79183 0.177040 0.161695 0.847686
3.20452 6.92376 14.79817 0.059457 0.013039 0.800814
1.07248 0.33030 20.53771 -0.136717 -0.020452 -0.014211
1.06934 7.61035 22.03797 0.015966 0.024106 0.056502
4.67772 5.28060 20.53771 -0.136717 -0.020452 -0.014211
4.67457 2.66006 22.03797 0.015966 0.024106 0.056502
1.74665 5.25823 20.55478 -0.078900 -0.102885 -0.045310
1.78087 2.61381 22.05793 0.149092 -0.059942 -0.051385
5.35188 0.30794 20.55478 -0.078900 -0.102885 -0.045310
5.38610 7.56410 22.05793 0.149092 -0.059942 -0.051385
3.18466 5.11998 22.98368 -0.006869 0.041303 0.069848
3.18520 2.80221 19.56924 0.004817 -0.101863 -0.094728
6.78989 0.16968 22.98368 -0.006869 0.041303 0.069848
6.79044 7.75251 19.56924 0.004817 -0.101863 -0.094728
1.35905 1.22616 17.19492 0.128281 -0.110933 -0.207091
5.85142 8.67443 13.39508 0.002185 -0.219316 -0.444906
4.96429 6.17645 17.19492 0.128281 -0.110933 -0.207091
2.24618 3.72414 13.39508 0.002185 -0.219316 -0.444906
2.33469 0.09726 16.61138 -0.170971 0.205521 -0.171864
4.87578 9.80333 13.97862 -0.092987 0.104348 -0.217707
5.93992 5.04756 16.61138 -0.170971 0.205521 -0.171864
1.27055 4.85303 13.97862 -0.092987 0.104348 -0.217707
1.51617 4.51888 16.87672 0.158519 0.085743 -0.180933
5.69430 5.38171 13.71328 0.098708 0.109934 -0.252937
5.12141 9.46917 16.87672 0.158519 0.085743 -0.180933
2.08906 0.43142 13.71328 0.098708 0.109934 -0.252937
2.18513 5.81929 17.47167 -0.027962 -0.098245 -0.188729
5.02534 4.08130 13.11833 0.008745 -0.097506 -0.257088
5.79037 0.86900 17.47167 -0.027962 -0.098245 -0.188729
1.42010 9.03159 13.11833 0.008745 -0.097506 -0.257088
0.98930 7.66266 16.53308 -0.190678 0.018438 -0.468685
6.22117 2.23793 14.05692 -0.090994 0.037621 -0.530137
4.59454 2.71236 16.53308 -0.190678 0.018438 -0.468685
2.61593 7.18823 14.05692 -0.090994 0.037621 -0.530137
0.26598 7.16896 15.18459 -0.033071 -0.325093 -0.582756
6.94449 2.73163 15.40541 -0.017269 -0.156155 -0.490692
3.87121 2.21866 15.18459 -0.033071 -0.325093 -0.582756
3.33926 7.68193 15.40541 -0.017269 -0.156155 -0.490692
0.70887 0.92634 19.82025 0.053369 0.148061 -0.102372
0.68988 7.01338 22.73071 0.024827 0.233995 -0.040542
4.31411 5.87663 19.82025 0.053369 0.148061 -0.102372
4.29512 2.06309 22.73071 0.024827 0.233995 -0.040542
1.86509 9.78953 20.09528 0.148852 -0.006906 -0.077991
1.87501 8.02725 22.43466 -0.084734 -0.103741 0.013888
5.47032 4.83924 20.09528 0.148852 -0.006906 -0.077991
5.48024 3.07695 22.43466 -0.084734 -0.103741 0.013888
0.96570 4.94463 20.02017 -0.166329 -0.033145 -0.085991
0.97087 2.95221 22.49272 0.007515 -0.053480 -0.034862
4.57093 -0.00566 20.02017 -0.166329 -0.033145 -0.085991
4.57610 7.90251 22.49272 0.007515 -0.053480 -0.034862
1.54446 6.14104 20.92183 -0.042786 0.138303 -0.048454
1.53048 1.78190 21.56574 -0.004373 0.048322 -0.014160
5.14969 1.19075 20.92183 -0.042786 0.138303 -0.048454
5.13572 6.73219 21.56574 -0.004373 0.048322 -0.014160
2.38746 5.22426 23.54784 -0.005829 -0.060195 0.014602
2.36772 2.69176 19.02767 -0.136394 -0.065036 -0.123342
5.99269 0.27397 23.54784 -0.005829 -0.060195 0.014602
5.97296 7.64206 19.02767 -0.136394 -0.065036 -0.123342
0.35014 0.21909 23.58695 0.017572 -0.025025 -0.011262
0.37236 7.70717 18.97732 0.141901 -0.021494 -0.145011
3.95537 5.16939 23.58695 0.017572 -0.025025 -0.011262
3.97759 2.75688 18.97732 0.141901 -0.021494 -0.145011
-----------------------------------------------------------------------------------
total drift: -0.002532 0.001821 0.002018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.5116520585 eV
energy without entropy= -500.4415032281 energy(sigma->0) = -500.47657764
d Force = 0.2997371E-01[ 0.211E-01, 0.388E-01] d Energy = 0.3000651E-01-0.328E-04
d Force = 0.1439124E+02[ 0.144E+02, 0.144E+02] d Ewald = 0.1439118E+02 0.591E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.030007 1 .order -0.029974 -0.038811 -0.021136
(g-gl).g = 0.115E+00 g.g = 0.110E+00 gl.gl = 0.323E+00
g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho =-0.486E-02
gamma = 0.35769
trial = 0.35728
opt step = 0.78452 (harmonic = 0.78452) maximal distance =0.02096545
next E = -500.524256 (d E = -0.04261)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.5948563E-02 (-0.5827741E+00)
number of electron 319.9999978 magnetization
augmentation part 24.3176413 magnetization
free energy = -0.495560100674E+03 energy without entropy= -0.495491508491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7579877E-01 (-0.1452400E-01)
number of electron 319.9999978 magnetization
augmentation part 24.1951813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2074
0.2074
free energy = -0.495635899445E+03 energy without entropy= -0.495576961953E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.6654804E-01 (-0.3085916E-02)
number of electron 319.9999979 magnetization
augmentation part 24.2973139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4757
0.7616 0.1898
free energy = -0.495569351408E+03 energy without entropy= -0.495498895210E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1010736E-02 (-0.7828277E-03)
number of electron 319.9999978 magnetization
augmentation part 24.2837419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3716
0.7449 0.2195 0.1505
free energy = -0.495570362143E+03 energy without entropy= -0.495501727255E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.4189384E-02 (-0.5652418E-02)
number of electron 319.9999978 magnetization
augmentation part 24.2843461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
1.4425 1.1148 0.1835 0.0459
free energy = -0.495574551528E+03 energy without entropy= -0.495509091230E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3036255E-03 (-0.2077028E-02)
number of electron 319.9999978 magnetization
augmentation part 24.3649701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
1.7737 0.9771 0.3247 0.1753 0.0460
free energy = -0.495574247902E+03 energy without entropy= -0.495512278247E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5380602E-02 (-0.7996903E-04)
number of electron 319.9999978 magnetization
augmentation part 24.2791685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
2.1442 0.9976 0.4910 0.2878 0.1703 0.0459
free energy = -0.495568867301E+03 energy without entropy= -0.495498144730E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.7877009E-03 (-0.7600531E-03)
number of electron 319.9999978 magnetization
augmentation part 24.3264359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
2.4621 0.8781 0.8781 0.3525 0.2271 0.1655 0.0459
free energy = -0.495569655001E+03 energy without entropy= -0.495502704404E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1132014E-02 (-0.4251830E-04)
number of electron 319.9999978 magnetization
augmentation part 24.2979930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
2.5271 0.9313 0.9313 0.4890 0.3420 0.2271 0.1652 0.0459
free energy = -0.495568522987E+03 energy without entropy= -0.495499076400E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2923022E-04 (-0.1378468E-04)
number of electron 319.9999978 magnetization
augmentation part 24.3014927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
2.5415 1.1801 1.1801 0.8383 0.4418 0.3422 0.2254 0.1651 0.0459
free energy = -0.495568552217E+03 energy without entropy= -0.495499111769E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3841450E-04 (-0.3124254E-05)
number of electron 319.9999978 magnetization
augmentation part 24.2943236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8403
2.6210 1.6770 1.1055 0.8921 0.8921 0.4313 0.3487 0.2246 0.1651 0.0459
free energy = -0.495568513803E+03 energy without entropy= -0.495498691842E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2546381E-05 (-0.7826770E-06)
number of electron 319.9999978 magnetization
augmentation part 24.2943236 magnetization
free energy = -0.495568516349E+03 energy without entropy= -0.495498716809E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.4446 2 -41.4446 3 -44.7335 4 -44.7335 5 -99.8410
6 -96.3881 7 -99.8410 8 -96.3880 9 -79.5695 10 -76.2200
11 -79.5696 12 -76.2200 13 -79.5796 14 -76.0886 15 -79.5796
16 -76.0886 17 -79.2609 18 -76.5336 19 -79.2609 20 -76.5336
21 -79.5173 22 -76.4215 23 -79.5173 24 -76.4214 25 -78.6156
26 -76.9245 27 -78.6156 28 -76.9245 29 -78.7075 30 -76.6230
31 -78.7075 32 -76.6230 33 -78.1548 34 -77.5592 35 -78.1548
36 -77.5592 37 -80.6920 38 -81.8651 39 -80.6920 40 -81.8651
41 -80.5186 42 -81.0520 43 -80.5186 44 -81.0520 45 -81.6707
46 -80.2816 47 -81.6707 48 -80.2816 49 -42.4289 50 -40.2315
51 -42.4289 52 -40.2315 53 -42.2188 54 -40.3363 55 -42.2188
56 -40.3363 57 -42.1966 58 -40.0266 59 -42.1966 60 -40.0266
61 -42.5178 62 -40.1350 63 -42.5178 64 -40.1350 65 -42.1070
66 -40.8322 67 -42.1070 68 -40.8322 69 -41.4357 70 -41.4847
71 -41.4357 72 -41.4847 73 -43.8509 74 -45.2370 75 -43.8509
76 -45.2370 77 -43.6515 78 -45.2837 79 -43.6515 80 -45.2837
81 -43.5261 82 -44.9075 83 -43.5261 84 -44.9075 85 -44.3575
86 -44.1563 87 -44.3575 88 -44.1563 89 -45.2679 90 -43.6249
91 -45.2679 92 -43.6249 93 -45.2993 94 -43.5282 95 -45.2993
96 -43.5282
E-fermi : -2.3245 XC(G=0): -4.4615 alpha+bet : -3.1374
Fermi energy: -2.3244737080
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.2449 2.00000
2 -28.2334 2.00000
3 -26.4475 2.00000
4 -26.4045 2.00000
5 -26.2644 2.00000
6 -26.2306 2.00000
7 -25.6822 2.00000
8 -25.6802 2.00000
9 -25.3410 2.00000
10 -25.2791 2.00000
11 -25.1270 2.00000
12 -25.1025 2.00000
13 -24.8943 2.00000
14 -24.8937 2.00000
15 -24.8837 2.00000
16 -24.8757 2.00000
17 -24.1706 2.00000
18 -24.1377 2.00000
19 -24.0792 2.00000
20 -24.0525 2.00000
21 -23.9824 2.00000
22 -23.9666 2.00000
23 -23.3870 2.00000
24 -23.3204 2.00000
25 -23.2715 2.00000
26 -23.2400 2.00000
27 -22.7997 2.00000
28 -22.7878 2.00000
29 -22.1965 2.00000
30 -22.1875 2.00000
31 -21.6528 2.00000
32 -21.5826 2.00000
33 -21.3766 2.00000
34 -21.2997 2.00000
35 -20.8437 2.00000
36 -20.7267 2.00000
37 -20.6498 2.00000
38 -20.6461 2.00000
39 -20.4739 2.00000
40 -20.4609 2.00000
41 -14.4715 2.00000
42 -14.2990 2.00000
43 -14.2342 2.00000
44 -14.1638 2.00000
45 -14.1015 2.00000
46 -14.0964 2.00000
47 -13.5808 2.00000
48 -13.5736 2.00000
49 -13.3399 2.00000
50 -13.2955 2.00000
51 -13.2867 2.00000
52 -13.1466 2.00000
53 -12.9701 2.00000
54 -12.8472 2.00000
55 -12.0343 2.00000
56 -11.9701 2.00000
57 -11.7502 2.00000
58 -11.6284 2.00000
59 -11.6089 2.00000
60 -11.5818 2.00000
61 -11.5249 2.00000
62 -11.4226 2.00000
63 -11.2813 2.00000
64 -11.2402 2.00000
65 -11.0720 2.00000
66 -11.0000 2.00000
67 -10.9765 2.00000
68 -10.9238 2.00000
69 -10.7694 2.00000
70 -10.5829 2.00000
71 -10.5621 2.00000
72 -10.4788 2.00000
73 -10.4398 2.00000
74 -10.3582 2.00000
75 -10.2476 2.00000
76 -10.2175 2.00000
77 -10.1400 2.00000
78 -10.0418 2.00000
79 -9.9805 2.00000
80 -9.8277 2.00000
81 -9.7681 2.00000
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84 -9.6030 2.00000
85 -9.3737 2.00000
86 -9.0603 2.00000
87 -8.9539 2.00000
88 -8.9141 2.00000
89 -8.8754 2.00000
90 -8.8593 2.00000
91 -8.6668 2.00000
92 -8.4109 2.00000
93 -8.3895 2.00000
94 -8.2185 2.00000
95 -8.2099 2.00000
96 -8.1377 2.00000
97 -8.1298 2.00000
98 -8.1007 2.00000
99 -8.0967 2.00000
100 -8.0261 2.00000
101 -7.9856 2.00000
102 -7.9662 2.00000
103 -7.9379 2.00000
104 -7.8581 2.00000
105 -7.8475 2.00000
106 -7.8182 2.00000
107 -7.7242 2.00000
108 -7.7098 2.00000
109 -7.6530 2.00000
110 -7.5269 2.00000
111 -7.5009 2.00000
112 -7.3987 2.00000
113 -7.3291 2.00000
114 -7.3163 2.00000
115 -7.3160 2.00000
116 -7.2959 2.00000
117 -7.2411 2.00000
118 -7.2070 2.00000
119 -7.1385 2.00000
120 -7.1005 2.00000
121 -7.1000 2.00000
122 -6.9185 2.00000
123 -6.5248 2.00000
124 -6.3686 2.00000
125 -6.2883 2.00000
126 -6.1608 2.00000
127 -6.0168 2.00000
128 -5.9646 2.00000
129 -5.8325 2.00000
130 -5.8261 2.00000
131 -5.7796 2.00000
132 -5.7481 2.00000
133 -5.7034 2.00000
134 -5.6758 2.00000
135 -5.5685 2.00000
136 -5.5649 2.00000
137 -5.2169 2.00000
138 -4.9866 2.00000
139 -4.7617 2.00000
140 -4.7476 2.00000
141 -4.6819 2.00000
142 -4.6660 2.00000
143 -4.4275 2.00000
144 -4.3853 2.00000
145 -4.3299 2.00000
146 -4.2571 2.00000
147 -4.1682 2.00000
148 -4.1617 2.00000
149 -4.1411 2.00000
150 -4.1385 2.00000
151 -3.9158 2.00000
152 -3.8155 2.00000
153 -3.5351 2.00000
154 -3.5281 2.00000
155 -2.7328 2.00000
156 -2.6250 2.00000
157 -2.5690 2.00000
158 -2.4197 1.99295
159 -2.3935 1.94919
160 -2.3404 1.34824
161 -2.3370 1.27644
162 -1.4317 0.00000
163 -1.2269 0.00000
164 -0.3106 0.00000
165 0.1097 0.00000
166 0.5045 0.00000
167 0.7778 0.00000
168 0.7936 0.00000
169 1.3578 0.00000
170 1.4006 0.00000
171 1.5730 0.00000
172 1.7064 0.00000
173 1.9149 0.00000
174 1.9675 0.00000
175 2.1068 0.00000
176 2.2738 0.00000
177 2.5299 0.00000
178 2.6062 0.00000
179 2.7009 0.00000
180 2.8184 0.00000
181 2.8754 0.00000
182 2.9102 0.00000
183 3.0691 0.00000
184 3.0810 0.00000
185 3.2788 0.00000
186 3.3546 0.00000
187 3.5010 0.00000
188 3.5889 0.00000
189 3.6987 0.00000
190 3.7165 0.00000
191 3.7971 0.00000
192 3.8134 0.00000
193 3.8285 0.00000
194 3.9671 0.00000
195 4.0024 0.00000
196 4.0948 0.00000
197 4.1313 0.00000
198 4.2213 0.00000
199 4.3140 0.00000
200 4.3244 0.00000
201 4.4230 0.00000
202 4.4606 0.00000
203 4.5370 0.00000
204 4.6253 0.00000
205 4.7627 0.00000
206 4.8058 0.00000
207 4.8396 0.00000
208 4.9499 0.00000
209 5.0079 0.00000
210 5.0838 0.00000
211 5.1139 0.00000
212 5.1409 0.00000
213 5.2264 0.00000
214 5.2579 0.00000
215 5.2991 0.00000
216 5.4156 0.00000
217 5.4936 0.00000
218 5.5079 0.00000
219 5.5839 0.00000
220 5.6156 0.00000
221 5.6367 0.00000
222 5.8052 0.00000
223 5.8091 0.00000
224 5.8592 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.2403 2.00000
2 -28.2346 2.00000
3 -26.4363 2.00000
4 -26.4147 2.00000
5 -26.2559 2.00000
6 -26.2390 2.00000
7 -25.6833 2.00000
8 -25.6823 2.00000
9 -25.3115 2.00000
10 -25.2760 2.00000
11 -25.1507 2.00000
12 -25.1373 2.00000
13 -24.9077 2.00000
14 -24.9033 2.00000
15 -24.8914 2.00000
16 -24.8861 2.00000
17 -24.1345 2.00000
18 -24.1199 2.00000
19 -24.0610 2.00000
20 -24.0351 2.00000
21 -23.9832 2.00000
22 -23.9671 2.00000
23 -23.4118 2.00000
24 -23.3798 2.00000
25 -23.2261 2.00000
26 -23.2077 2.00000
27 -22.7979 2.00000
28 -22.7919 2.00000
29 -22.1963 2.00000
30 -22.1918 2.00000
31 -21.6237 2.00000
32 -21.5862 2.00000
33 -21.3755 2.00000
34 -21.3418 2.00000
35 -20.8133 2.00000
36 -20.7612 2.00000
37 -20.6375 2.00000
38 -20.6318 2.00000
39 -20.4725 2.00000
40 -20.4658 2.00000
41 -14.5059 2.00000
42 -14.4000 2.00000
43 -14.2625 2.00000
44 -14.2436 2.00000
45 -14.0870 2.00000
46 -14.0829 2.00000
47 -13.5910 2.00000
48 -13.5890 2.00000
49 -13.3701 2.00000
50 -13.3230 2.00000
51 -13.2290 2.00000
52 -13.1262 2.00000
53 -12.8845 2.00000
54 -12.6890 2.00000
55 -12.0403 2.00000
56 -12.0294 2.00000
57 -11.7451 2.00000
58 -11.6959 2.00000
59 -11.5750 2.00000
60 -11.5007 2.00000
61 -11.4357 2.00000
62 -11.4057 2.00000
63 -11.2140 2.00000
64 -11.1430 2.00000
65 -11.0317 2.00000
66 -11.0312 2.00000
67 -10.9716 2.00000
68 -10.9476 2.00000
69 -10.8319 2.00000
70 -10.7376 2.00000
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73 -10.4262 2.00000
74 -10.3873 2.00000
75 -10.2610 2.00000
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85 -9.2645 2.00000
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90 -8.8913 2.00000
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95 -8.2812 2.00000
96 -8.1925 2.00000
97 -8.1178 2.00000
98 -8.0946 2.00000
99 -8.0881 2.00000
100 -8.0342 2.00000
101 -7.9956 2.00000
102 -7.9750 2.00000
103 -7.9321 2.00000
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105 -7.7896 2.00000
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111 -7.4493 2.00000
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113 -7.3611 2.00000
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116 -7.2878 2.00000
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118 -7.2440 2.00000
119 -7.1765 2.00000
120 -7.1573 2.00000
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122 -6.9898 2.00000
123 -6.4594 2.00000
124 -6.3974 2.00000
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133 -5.6814 2.00000
134 -5.6622 2.00000
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144 -4.4024 2.00000
145 -4.3056 2.00000
146 -4.2909 2.00000
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148 -4.2011 2.00000
149 -4.1313 2.00000
150 -4.1276 2.00000
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152 -3.7814 2.00000
153 -3.5444 2.00000
154 -3.5388 2.00000
155 -2.6113 2.00000
156 -2.5832 2.00000
157 -2.4085 1.98250
158 -2.3961 1.95726
159 -2.3534 1.58723
160 -2.3468 1.47155
161 -2.3448 1.43373
162 -1.5191 0.00000
163 -1.0168 0.00000
164 -0.4442 0.00000
165 -0.2996 0.00000
166 0.1438 0.00000
167 0.4118 0.00000
168 1.0927 0.00000
169 1.2184 0.00000
170 1.6755 0.00000
171 1.7837 0.00000
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177 2.4589 0.00000
178 2.7074 0.00000
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181 2.9493 0.00000
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183 3.1041 0.00000
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187 3.4185 0.00000
188 3.4376 0.00000
189 3.5752 0.00000
190 3.6067 0.00000
191 3.6355 0.00000
192 3.7089 0.00000
193 3.8162 0.00000
194 3.8415 0.00000
195 3.9954 0.00000
196 4.0836 0.00000
197 4.1241 0.00000
198 4.1857 0.00000
199 4.2717 0.00000
200 4.2902 0.00000
201 4.3666 0.00000
202 4.4575 0.00000
203 4.5455 0.00000
204 4.6099 0.00000
205 4.6464 0.00000
206 4.7041 0.00000
207 4.8225 0.00000
208 4.8362 0.00000
209 5.0082 0.00000
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212 5.1855 0.00000
213 5.2568 0.00000
214 5.2956 0.00000
215 5.3390 0.00000
216 5.3864 0.00000
217 5.4861 0.00000
218 5.5307 0.00000
219 5.5792 0.00000
220 5.6119 0.00000
221 5.6798 0.00000
222 5.7249 0.00000
223 5.7651 0.00000
224 5.7736 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.2392 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: 1289772
Edisp (eV): -4.95567
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77143.53201 77205.40333-83466.22697 -303.43768 1094.15655 390.02723
Hartree 82009.13484 82276.19505-76200.47494 -162.32751 505.81776 195.52710
E(xc) -1468.23540 -1470.06508 -1470.45526 -0.87965 3.35694 0.90345
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n-local -844.93860 -845.15106 -848.77080 1.04688 4.67029 1.43348
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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-------------------------------------------------------------------------------------
Total 0.61404 0.72151 -1.28488 -0.53377 -0.22571 -0.36530
in kB 0.53004 0.62281 -1.10911 -0.46075 -0.19483 -0.31532
external pressure = 0.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-----------------------------------------------------------------------------------------------
0.648E+02 -.186E+02 -.120E+03 -.711E-13 -.473E-12 0.366E-11 -.648E+02 0.186E+02 0.123E+03 -.117E-01 -.255E-01 -.224E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.058619 -0.020481 -1.259330
3.60523 4.95029 15.29500 -0.058619 -0.020481 -1.259330
6.76187 8.93667 21.14363 0.075212 -0.012576 0.394942
3.15663 3.98638 21.14363 0.075212 -0.012576 0.394942
3.21744 8.13335 18.27003 0.216237 0.201256 -0.025355
3.99071 1.77351 12.34881 -0.445928 0.319790 -1.508663
6.82267 3.18306 18.27003 0.216237 0.201256 -0.025355
0.38547 6.72381 12.34881 -0.445928 0.319790 -1.508663
0.67811 2.17899 18.60331 0.071554 -0.054308 0.168232
6.53042 7.73288 12.04996 0.468248 -0.289640 0.274192
4.28335 7.12929 18.60331 0.071554 -0.054308 0.168232
2.92519 2.78258 12.04996 0.468248 -0.289640 0.274192
3.18047 9.15909 19.36667 0.033774 0.102705 0.202614
4.03060 0.75340 11.27865 0.007660 0.400815 0.465461
6.78571 4.20879 19.36667 0.033774 0.102705 0.202614
0.42537 5.70369 11.27865 0.007660 0.400815 0.465461
3.54467 8.77325 16.97448 -0.077470 -0.063792 0.286728
3.67347 1.12733 13.66933 0.001549 -0.336731 1.235045
7.14991 3.82295 16.97448 -0.077470 -0.063792 0.286728
0.06823 6.07763 13.66933 0.001549 -0.336731 1.235045
1.89835 7.45758 18.19296 -0.184676 -0.101772 0.153745
5.31508 2.45511 12.46706 0.043179 0.057973 0.383452
5.50358 2.50729 18.19296 -0.184676 -0.101772 0.153745
1.70985 7.40541 12.46706 0.043179 0.057973 0.383452
1.58847 0.70781 16.38946 0.085213 0.009506 0.484506
5.62200 9.19278 14.20054 0.057561 0.085281 0.637315
5.19370 5.65810 16.38946 0.085213 0.009506 0.484506
2.01677 4.24249 14.20054 0.057561 0.085281 0.637315
2.37590 5.00233 16.95806 -0.081267 0.033775 0.545925
4.83457 4.89826 13.63194 -0.096235 -0.030412 0.599212
5.98113 0.05203 16.95806 -0.081267 0.033775 0.545925
1.22934 9.84856 13.63194 -0.096235 -0.030412 0.599212
0.40072 7.92713 15.79183 0.186786 0.162821 0.871660
6.80975 1.97346 14.79817 0.061385 0.016066 0.812155
4.00595 2.97683 15.79183 0.186786 0.162821 0.871660
3.20452 6.92376 14.79817 0.061385 0.016066 0.812155
1.07647 0.33135 20.53086 -0.339778 -0.003724 0.240497
1.07149 7.61272 22.03918 -0.137147 -0.061572 0.040277
4.68171 5.28165 20.53086 -0.339778 -0.003724 0.240497
4.67673 2.66243 22.03918 -0.137147 -0.061572 0.040277
1.74038 5.25851 20.55922 -0.091348 -0.456129 -0.250045
1.78199 2.61145 22.06249 0.335454 -0.205646 -0.229699
5.34562 0.30821 20.55922 -0.091348 -0.456129 -0.250045
5.38722 7.56174 22.06249 0.335454 -0.205646 -0.229699
3.18435 5.12199 22.98542 0.020246 0.031388 0.008671
3.18650 2.79809 19.56506 -0.077072 -0.077336 -0.100172
6.78958 0.17169 22.98542 0.020246 0.031388 0.008671
6.79173 7.74839 19.56506 -0.077072 -0.077336 -0.100172
1.35905 1.22616 17.19492 0.133600 -0.116137 -0.215177
5.85142 8.67443 13.39508 0.004666 -0.222680 -0.450008
4.96429 6.17645 17.19492 0.133600 -0.116137 -0.215177
2.24618 3.72414 13.39508 0.004666 -0.222680 -0.450008
2.33469 0.09726 16.61138 -0.161266 0.194763 -0.161280
4.87578 9.80333 13.97862 -0.095805 0.107085 -0.219766
5.93992 5.04756 16.61138 -0.161266 0.194763 -0.161280
1.27055 4.85303 13.97862 -0.095805 0.107085 -0.219766
1.51617 4.51888 16.87672 0.142114 0.076511 -0.173269
5.69430 5.38171 13.71328 0.101047 0.111206 -0.255037
5.12141 9.46917 16.87672 0.142114 0.076511 -0.173269
2.08906 0.43142 13.71328 0.101047 0.111206 -0.255037
2.18513 5.81929 17.47167 -0.025734 -0.112845 -0.196062
5.02534 4.08130 13.11833 0.008848 -0.100991 -0.259700
5.79037 0.86900 17.47167 -0.025734 -0.112845 -0.196062
1.42010 9.03159 13.11833 0.008848 -0.100991 -0.259700
0.98930 7.66266 16.53308 -0.196607 0.021237 -0.484187
6.22117 2.23793 14.05692 -0.094450 0.038964 -0.537306
4.59454 2.71236 16.53308 -0.196607 0.021237 -0.484187
2.61593 7.18823 14.05692 -0.094450 0.038964 -0.537306
0.26598 7.16896 15.18459 -0.033507 -0.333131 -0.591984
6.94449 2.73163 15.40541 -0.016421 -0.155233 -0.486124
3.87121 2.21866 15.18459 -0.033507 -0.333131 -0.591984
3.33926 7.68193 15.40541 -0.016421 -0.155233 -0.486124
0.71098 0.92793 19.81987 0.026232 0.222087 -0.213754
0.68770 7.01821 22.73371 0.048659 0.263685 -0.092248
4.31621 5.87822 19.81987 0.026232 0.222087 -0.213754
4.29294 2.06791 22.73371 0.048659 0.263685 -0.092248
1.86380 9.79136 20.09449 0.336144 -0.093088 -0.186745
1.87515 8.02486 22.43545 0.032925 -0.035665 0.070285
5.46904 4.84107 20.09449 0.336144 -0.093088 -0.186745
5.48038 3.07457 22.43545 0.032925 -0.035665 0.070285
0.96136 4.94221 20.01446 -0.060473 0.035836 0.023920
0.97388 2.94808 22.48942 -0.199492 0.050521 0.087740
4.56660 -0.00808 20.01446 -0.060473 0.035836 0.023920
4.57912 7.89837 22.48942 -0.199492 0.050521 0.087740
1.54564 6.14002 20.91558 -0.124326 0.405057 0.058371
1.52892 1.78297 21.56238 0.037709 0.099393 0.027624
5.15087 1.18973 20.91558 -0.124326 0.405057 0.058371
5.13416 6.73327 21.56238 0.037709 0.099393 0.027624
2.39015 5.22248 23.55166 -0.080896 -0.053616 0.038403
2.36438 2.69053 19.02492 -0.030042 -0.057909 -0.077979
5.99539 0.27219 23.55166 -0.080896 -0.053616 0.038403
5.96961 7.64083 19.02492 -0.030042 -0.057909 -0.077979
0.34791 0.21895 23.58969 0.070886 -0.025391 0.003826
0.37530 7.70725 18.97406 0.101673 -0.026916 -0.140907
3.95315 5.16924 23.58969 0.070886 -0.025391 0.003826
3.98054 2.75696 18.97406 0.101673 -0.026916 -0.140907
-----------------------------------------------------------------------------------
total drift: -0.002610 0.001230 -0.003855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.5241909553 eV
energy without entropy= -500.4543914153 energy(sigma->0) = -500.48929119
d Force = 0.1249147E-01[-0.291E-03, 0.253E-01] d Energy = 0.1253890E-01-0.474E-04
d Force = 0.1722458E+02[ 0.172E+02, 0.172E+02] d Ewald = 0.1722448E+02 0.106E-03
--------------------------------------------------------------------------------------------------------
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--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1979889E-01 (-0.1922306E+00)
number of electron 319.9999979 magnetization
augmentation part 24.3009972 magnetization
free energy = -0.495588312689E+03 energy without entropy= -0.495518868247E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1238883E-01 (-0.4150064E-02)
number of electron 319.9999979 magnetization
augmentation part 24.2223126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1261
0.1261
free energy = -0.495600701520E+03 energy without entropy= -0.495534688207E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7249992E-02 (-0.3236190E-02)
number of electron 319.9999979 magnetization
augmentation part 24.3364948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4942
0.9264 0.0620
free energy = -0.495593451527E+03 energy without entropy= -0.495527270864E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1904570E-02 (-0.2012279E-03)
number of electron 319.9999979 magnetization
augmentation part 24.2839829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4225
0.9297 0.0609 0.2768
free energy = -0.495591546957E+03 energy without entropy= -0.495521646321E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.2397215E-02 (-0.1735852E-02)
number of electron 319.9999979 magnetization
augmentation part 24.2842757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
1.7281 0.9661 0.0613 0.0449
free energy = -0.495593944173E+03 energy without entropy= -0.495525954282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2268676E-02 (-0.8187495E-03)
number of electron 319.9999979 magnetization
augmentation part 24.3164712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
2.0349 0.9193 0.5771 0.0610 0.0448
free energy = -0.495591675497E+03 energy without entropy= -0.495523610651E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5075555E-03 (-0.2821418E-04)
number of electron 319.9999979 magnetization
augmentation part 24.2960923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
2.2422 0.9075 0.9075 0.4120 0.0610 0.0448
free energy = -0.495591167942E+03 energy without entropy= -0.495521586613E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2721497E-04 (-0.1099557E-04)
number of electron 319.9999979 magnetization
augmentation part 24.2909560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
2.3646 0.9978 0.9978 0.5201 0.3062 0.0610 0.0448
free energy = -0.495591195157E+03 energy without entropy= -0.495521295587E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2499314E-04 (-0.2986406E-05)
number of electron 319.9999979 magnetization
augmentation part 24.2942064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
2.4219 1.0600 1.0600 0.5579 0.5579 0.0610 0.0448 0.2949
free energy = -0.495591170163E+03 energy without entropy= -0.495521526913E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.8571515E-06 (-0.6725676E-06)
number of electron 319.9999979 magnetization
augmentation part 24.2942064 magnetization
free energy = -0.495591169306E+03 energy without entropy= -0.495521476880E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.2715 92 -43.5994 93 -45.3029 94 -43.4961 95 -45.3029
96 -43.4961
E-fermi : -2.3194 XC(G=0): -4.4554 alpha+bet : -3.1374
Fermi energy: -2.3194111719
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 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: 1289772
Edisp (eV): -4.95432
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77136.70505 77192.52778-83457.48869 -302.00855 1091.06760 391.01759
Hartree 82000.60529 82264.21833-76191.01622 -161.78659 505.16075 195.92382
E(xc) -1468.21674 -1470.06627 -1470.45281 -0.87556 3.34816 0.90549
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n-local -844.92470 -845.13638 -848.73656 0.98844 4.66848 1.38854
augment 207.63539 213.88366 214.50541 2.57229 -10.64319 -3.94096
Kinetic 6070.24126 6159.52152 6169.09907 34.74653 -156.30332 -55.63025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.77911 -6.95216 -6.21726 0.05480 0.14892 0.00734
-------------------------------------------------------------------------------------
Total 0.49228 0.61778 -1.20825 -0.34102 -0.54350 -0.32168
in kB 0.42493 0.53327 -1.04297 -0.29437 -0.46915 -0.27768
external pressure = -0.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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FORCES acting on ions
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-----------------------------------------------------------------------------------------------
0.648E+02 -.190E+02 -.121E+03 -.185E-12 -.410E-12 -.153E-11 -.648E+02 0.190E+02 0.123E+03 -.981E-04 -.481E-01 -.176E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.059743 -0.021604 -1.265685
3.60523 4.95029 15.29500 -0.059743 -0.021604 -1.265685
6.76279 8.93813 21.14370 0.068019 -0.031523 0.359215
3.15755 3.98783 21.14370 0.068019 -0.031523 0.359215
3.21790 8.13425 18.27546 0.167716 0.161252 -0.011437
3.99071 1.77351 12.34881 -0.447699 0.321053 -1.521302
6.82314 3.18395 18.27546 0.167716 0.161252 -0.011437
0.38547 6.72381 12.34881 -0.447699 0.321053 -1.521302
0.67838 2.17991 18.60809 0.074465 -0.059513 0.169718
6.53042 7.73288 12.04996 0.468685 -0.289989 0.277730
4.28362 7.13021 18.60809 0.074465 -0.059513 0.169718
2.92519 2.78258 12.04996 0.468685 -0.289989 0.277730
3.18083 9.16079 19.37101 0.031644 0.094758 0.206504
4.03060 0.75340 11.27865 0.007775 0.402231 0.468919
6.78606 4.21050 19.37101 0.031644 0.094758 0.206504
0.42537 5.70369 11.27865 0.007775 0.402231 0.468919
3.54416 8.77242 16.98098 -0.056737 -0.025044 0.211343
3.67347 1.12733 13.66933 0.001264 -0.338993 1.244305
7.14940 3.82212 16.98098 -0.056737 -0.025044 0.211343
0.06823 6.07763 13.66933 0.001264 -0.338993 1.244305
1.89843 7.45833 18.19833 -0.165743 -0.101157 0.155244
5.31508 2.45511 12.46706 0.045933 0.058803 0.388195
5.50366 2.50803 18.19833 -0.165743 -0.101157 0.155244
1.70985 7.40541 12.46706 0.045933 0.058803 0.388195
1.58847 0.70781 16.38946 0.085735 0.011764 0.489597
5.62200 9.19278 14.20054 0.057634 0.085775 0.641859
5.19370 5.65810 16.38946 0.085735 0.011764 0.489597
2.01677 4.24249 14.20054 0.057634 0.085775 0.641859
2.37590 5.00233 16.95806 -0.086161 0.038144 0.544939
4.83457 4.89826 13.63194 -0.097342 -0.029369 0.603204
5.98113 0.05203 16.95806 -0.086161 0.038144 0.544939
1.22934 9.84856 13.63194 -0.097342 -0.029369 0.603204
0.40072 7.92713 15.79183 0.190922 0.163857 0.880176
6.80975 1.97346 14.79817 0.064276 0.020468 0.821474
4.00595 2.97683 15.79183 0.190922 0.163857 0.880176
3.20452 6.92376 14.79817 0.064276 0.020468 0.821474
1.07630 0.33184 20.52900 -0.318563 -0.020920 0.228713
1.07169 7.61350 22.04002 -0.137935 -0.039989 -0.007666
4.68154 5.28214 20.52900 -0.318563 -0.020920 0.228713
4.67693 2.66320 22.04002 -0.137935 -0.039989 -0.007666
1.73675 5.25579 20.55983 -0.092877 -0.346498 -0.199057
1.78463 2.60901 22.06328 0.273675 -0.151153 -0.181255
5.34198 0.30549 20.55983 -0.092877 -0.346498 -0.199057
5.38987 7.55930 22.06328 0.273675 -0.151153 -0.181255
3.18432 5.12316 22.98633 0.016965 0.029972 0.001495
3.18665 2.79559 19.56239 -0.073032 -0.057966 -0.102031
6.78956 0.17287 22.98633 0.016965 0.029972 0.001495
6.79188 7.74589 19.56239 -0.073032 -0.057966 -0.102031
1.35905 1.22616 17.19492 0.136755 -0.119083 -0.216489
5.85142 8.67443 13.39508 0.006091 -0.224616 -0.452854
4.96429 6.17645 17.19492 0.136755 -0.119083 -0.216489
2.24618 3.72414 13.39508 0.006091 -0.224616 -0.452854
2.33469 0.09726 16.61138 -0.164118 0.196306 -0.157032
4.87578 9.80333 13.97862 -0.097188 0.108780 -0.221262
5.93992 5.04756 16.61138 -0.164118 0.196306 -0.157032
1.27055 4.85303 13.97862 -0.097188 0.108780 -0.221262
1.51617 4.51888 16.87672 0.145575 0.077994 -0.169952
5.69430 5.38171 13.71328 0.102358 0.112029 -0.256470
5.12141 9.46917 16.87672 0.145575 0.077994 -0.169952
2.08906 0.43142 13.71328 0.102358 0.112029 -0.256470
2.18513 5.81929 17.47167 -0.025611 -0.113464 -0.194001
5.02534 4.08130 13.11833 0.008796 -0.103036 -0.261238
5.79037 0.86900 17.47167 -0.025611 -0.113464 -0.194001
1.42010 9.03159 13.11833 0.008796 -0.103036 -0.261238
0.98930 7.66266 16.53308 -0.197857 0.021717 -0.485522
6.22117 2.23793 14.05692 -0.097101 0.040309 -0.541853
4.59454 2.71236 16.53308 -0.197857 0.021717 -0.485522
2.61593 7.18823 14.05692 -0.097101 0.040309 -0.541853
0.26598 7.16896 15.18459 -0.033489 -0.336015 -0.596166
6.94449 2.73163 15.40541 -0.017242 -0.158457 -0.488930
3.87121 2.21866 15.18459 -0.033489 -0.336015 -0.596166
3.33926 7.68193 15.40541 -0.017242 -0.158457 -0.488930
0.71217 0.93009 19.81835 0.027616 0.214930 -0.207689
0.68694 7.02221 22.73460 0.021993 0.222926 -0.058335
4.31741 5.88039 19.81835 0.027616 0.214930 -0.207689
4.29218 2.07192 22.73460 0.021993 0.222926 -0.058335
1.86527 9.79168 20.09294 0.302881 -0.074043 -0.165733
1.87542 8.02347 22.43628 0.061842 -0.016881 0.077811
5.47051 4.84138 20.09294 0.302881 -0.074043 -0.165733
5.48066 3.07318 22.43628 0.061842 -0.016881 0.077811
0.95886 4.94125 20.01182 -0.059286 0.041287 0.039478
0.97411 2.94637 22.48835 -0.140578 0.039306 0.064975
4.56410 -0.00904 20.01182 -0.059286 0.041287 0.039478
4.57935 7.89667 22.48835 -0.140578 0.039306 0.064975
1.54544 6.14205 20.91289 -0.108205 0.293879 0.012761
1.52839 1.78412 21.56091 0.045387 0.060008 0.004690
5.15067 1.19176 20.91289 -0.108205 0.293879 0.012761
5.13363 6.73442 21.56091 0.045387 0.060008 0.004690
2.39096 5.22128 23.55377 -0.093752 -0.053489 0.037653
2.36256 2.68957 19.02308 0.016266 -0.053518 -0.059042
5.99620 0.27098 23.55377 -0.093752 -0.053489 0.037653
5.96779 7.63986 19.02308 0.016266 -0.053518 -0.059042
0.34726 0.21872 23.59105 0.087140 -0.024521 0.006769
0.37738 7.70712 18.97159 0.052850 -0.026707 -0.115765
3.95250 5.16902 23.59105 0.087140 -0.024521 0.006769
3.98262 2.75683 18.97159 0.052850 -0.026707 -0.115765
-----------------------------------------------------------------------------------
total drift: -0.002657 0.001778 -0.001650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.5454893832 eV
energy without entropy= -500.4757969567 energy(sigma->0) = -500.51064317
d Force = 0.2128278E-01[ 0.195E-01, 0.230E-01] d Energy = 0.2129843E-01-0.156E-04
d Force = 0.1096413E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1096414E+02-0.105E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021298 1 .order -0.021283 -0.023047 -0.019518
(g-gl).g = 0.178E+00 g.g = 0.179E+00 gl.gl = 0.110E+00
g(Force) = 0.179E+00 g(Stress)= 0.000E+00 ortho =-0.681E-03
gamma = 1.61338
trial = 0.12957
opt step = 0.51827 (harmonic = 0.84618) maximal distance =0.02601533
next E = -500.599450 (d E = -0.07526)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2099314E-01 (-0.1731701E+01)
number of electron 319.9999992 magnetization
augmentation part 24.3111452 magnetization
free energy = -0.495612163302E+03 energy without entropy= -0.495543657551E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8152443E-01 (-0.3727361E-01)
number of electron 319.9999992 magnetization
augmentation part 24.1930159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3136
0.3136
free energy = -0.495693687732E+03 energy without entropy= -0.495634577482E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1913386E-01 (-0.2460302E-01)
number of electron 319.9999992 magnetization
augmentation part 24.4463035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
0.9748 0.1001
free energy = -0.495674553874E+03 energy without entropy= -0.495636627736E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1743727E-01 (-0.1017733E-02)
number of electron 319.9999992 magnetization
augmentation part 24.2060177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7129
1.0246 1.0246 0.0896
free energy = -0.495657116606E+03 energy without entropy= -0.495592945016E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9848221E-02 (-0.6634023E-02)
number of electron 319.9999992 magnetization
augmentation part 24.3505026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
1.0757 1.0757 0.0841 0.1074
free energy = -0.495647268384E+03 energy without entropy= -0.495588127335E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2839827E-03 (-0.1264971E-01)
number of electron 319.9999992 magnetization
augmentation part 24.3581470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
1.8014 0.9265 0.5569 0.0885 0.0571
free energy = -0.495646984402E+03 energy without entropy= -0.495588284550E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.9011083E-02 (-0.8900623E-03)
number of electron 319.9999992 magnetization
augmentation part 24.2920172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
2.0368 0.7995 0.7995 0.5020 0.0884 0.0571
free energy = -0.495637973319E+03 energy without entropy= -0.495568407865E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.9072999E-04 (-0.1457646E-03)
number of electron 319.9999992 magnetization
augmentation part 24.2937711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7521
2.2876 0.9818 0.9818 0.5440 0.3240 0.0884 0.0571
free energy = -0.495638064049E+03 energy without entropy= -0.495569078639E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.5161914E-04 (-0.5051918E-04)
number of electron 319.9999992 magnetization
augmentation part 24.2929595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7652
2.3902 1.0617 1.0617 0.5806 0.5806 0.3010 0.0884 0.0571
free energy = -0.495638012430E+03 energy without entropy= -0.495568720785E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9911251E-05 (-0.1120761E-04)
number of electron 319.9999992 magnetization
augmentation part 24.2930491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
2.5600 1.3321 1.3321 0.7591 0.7591 0.4651 0.3001 0.0884 0.0571
free energy = -0.495638002519E+03 energy without entropy= -0.495568611325E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2105343E-04 (-0.3842784E-05)
number of electron 319.9999992 magnetization
augmentation part 24.2893945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
2.7300 1.8170 1.0984 0.9111 0.9111 0.5969 0.4619 0.3021 0.0884 0.0571
free energy = -0.495638023572E+03 energy without entropy= -0.495568593240E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2213397E-04 (-0.3695802E-05)
number of electron 319.9999992 magnetization
augmentation part 24.2955406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
2.6833 1.7563 1.2222 0.9990 0.9990 0.6598 0.0884 0.0571 0.5325 0.4630
0.3022
free energy = -0.495638001438E+03 energy without entropy= -0.495568786638E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1704197E-05 (-0.1262231E-05)
number of electron 319.9999992 magnetization
augmentation part 24.2955406 magnetization
free energy = -0.495637999734E+03 energy without entropy= -0.495568704763E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.2823 92 -43.5193 93 -45.3143 94 -43.3967 95 -45.3143
96 -43.3967
E-fermi : -2.3046 XC(G=0): -4.4479 alpha+bet : -3.1374
Fermi energy: -2.3045951146
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 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: 1289766
Edisp (eV): -4.95011
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77116.17822 77153.66225-83431.08371 -297.81671 1081.71091 393.95602
Hartree 81974.88041 82228.17224-76162.34322 -160.20980 503.17097 197.12717
E(xc) -1468.15758 -1470.06660 -1470.44338 -0.86371 3.32125 0.91167
Local ************************155321.42662 421.21727 -1428.47578 -533.22027
n-local -844.89220 -845.08511 -848.63380 0.81594 4.66015 1.25623
augment 207.61917 213.93806 214.53340 2.53693 -10.57900 -4.00063
Kinetic 6069.75226 6160.12651 6169.13407 34.48414 -155.43768 -56.24455
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.76675 -6.95785 -6.23285 0.05633 0.14988 0.01077
-------------------------------------------------------------------------------------
Total 0.22933 0.38192 -0.90422 0.22039 -1.47930 -0.20359
in kB 0.19796 0.32967 -0.78053 0.19024 -1.27693 -0.17574
external pressure = -0.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-.674E+02 -.582E+01 -.230E+03 0.740E+02 0.618E+01 0.235E+03 -.652E+01 -.376E+00 -.495E+01 -.751E-04 -.873E-04 0.460E-03
-.368E+02 0.278E+01 -.288E+02 0.429E+02 -.309E+01 0.244E+02 -.617E+01 0.269E+00 0.439E+01 0.104E-03 -.114E-04 0.232E-04
-----------------------------------------------------------------------------------------------
0.648E+02 -.203E+02 -.125E+03 0.632E-12 -.396E-12 -.385E-11 -.648E+02 0.203E+02 0.125E+03 -.416E-02 0.738E-03 0.340E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.063184 -0.025035 -1.284050
3.60523 4.95029 15.29500 -0.063184 -0.025035 -1.284050
6.76555 8.94249 21.14391 0.045819 -0.085254 0.254228
3.16031 3.99219 21.14391 0.045819 -0.085254 0.254228
3.21930 8.13693 18.29174 0.021084 0.038056 0.035535
3.99071 1.77351 12.34881 -0.452487 0.321472 -1.562956
6.82453 3.18663 18.29174 0.021084 0.038056 0.035535
0.38547 6.72381 12.34881 -0.452487 0.321472 -1.562956
0.67920 2.18267 18.62243 0.082748 -0.074204 0.173523
6.53042 7.73288 12.04996 0.470741 -0.291417 0.288039
4.28444 7.13297 18.62243 0.082748 -0.074204 0.173523
2.92519 2.78258 12.04996 0.470741 -0.291417 0.288039
3.18189 9.16591 19.38402 0.023826 0.071010 0.217644
4.03060 0.75340 11.27865 0.007492 0.410737 0.484565
6.78712 4.21562 19.38402 0.023826 0.071010 0.217644
0.42537 5.70369 11.27865 0.007492 0.410737 0.484565
3.54263 8.76994 17.00049 0.006740 0.093454 -0.018666
3.67347 1.12733 13.66933 0.000579 -0.345001 1.271814
7.14787 3.81964 17.00049 0.006740 0.093454 -0.018666
0.06823 6.07763 13.66933 0.000579 -0.345001 1.271814
1.89866 7.46056 18.21443 -0.107927 -0.098971 0.160753
5.31508 2.45511 12.46706 0.051012 0.061167 0.402800
5.50390 2.51026 18.21443 -0.107927 -0.098971 0.160753
1.70985 7.40541 12.46706 0.051012 0.061167 0.402800
1.58847 0.70781 16.38946 0.087735 0.017887 0.503273
5.62200 9.19278 14.20054 0.057699 0.086818 0.654604
5.19370 5.65810 16.38946 0.087735 0.017887 0.503273
2.01677 4.24249 14.20054 0.057699 0.086818 0.654604
2.37590 5.00233 16.95806 -0.100284 0.050697 0.540040
4.83457 4.89826 13.63194 -0.099935 -0.026627 0.614693
5.98113 0.05203 16.95806 -0.100284 0.050697 0.540040
1.22934 9.84856 13.63194 -0.099935 -0.026627 0.614693
0.40072 7.92713 15.79183 0.202451 0.166659 0.902958
6.80975 1.97346 14.79817 0.072420 0.033186 0.847199
4.00595 2.97683 15.79183 0.202451 0.166659 0.902958
3.20452 6.92376 14.79817 0.072420 0.033186 0.847199
1.07579 0.33331 20.52345 -0.256555 -0.070576 0.194992
1.07229 7.61582 22.04254 -0.139071 0.025679 -0.151502
4.68102 5.28361 20.52345 -0.256555 -0.070576 0.194992
4.67752 2.66552 22.04254 -0.139071 0.025679 -0.151502
1.72584 5.24763 20.56166 -0.092942 -0.016711 -0.052534
1.79256 2.60169 22.06566 0.090522 0.007153 -0.040843
5.33108 0.29734 20.56166 -0.092942 -0.016711 -0.052534
5.39780 7.55198 22.06566 0.090522 0.007153 -0.040843
3.18425 5.12670 22.98905 0.006156 0.025473 -0.017954
3.18710 2.78810 19.55437 -0.062050 -0.001799 -0.110051
6.78948 0.17640 22.98905 0.006156 0.025473 -0.017954
6.79234 7.73839 19.55437 -0.062050 -0.001799 -0.110051
1.35905 1.22616 17.19492 0.145895 -0.127502 -0.219849
5.85142 8.67443 13.39508 0.010490 -0.230586 -0.461859
4.96429 6.17645 17.19492 0.145895 -0.127502 -0.219849
2.24618 3.72414 13.39508 0.010490 -0.230586 -0.461859
2.33469 0.09726 16.61138 -0.172619 0.201025 -0.144400
4.87578 9.80333 13.97862 -0.101562 0.114059 -0.225765
5.93992 5.04756 16.61138 -0.172619 0.201025 -0.144400
1.27055 4.85303 13.97862 -0.101562 0.114059 -0.225765
1.51617 4.51888 16.87672 0.155955 0.082442 -0.159964
5.69430 5.38171 13.71328 0.106284 0.114573 -0.260749
5.12141 9.46917 16.87672 0.155955 0.082442 -0.159964
2.08906 0.43142 13.71328 0.106284 0.114573 -0.260749
2.18513 5.81929 17.47167 -0.025186 -0.114990 -0.187325
5.02534 4.08130 13.11833 0.008590 -0.109252 -0.265784
5.79037 0.86900 17.47167 -0.025186 -0.114990 -0.187325
1.42010 9.03159 13.11833 0.008590 -0.109252 -0.265784
0.98930 7.66266 16.53308 -0.201445 0.023078 -0.488846
6.22117 2.23793 14.05692 -0.105066 0.044403 -0.555427
4.59454 2.71236 16.53308 -0.201445 0.023078 -0.488846
2.61593 7.18823 14.05692 -0.105066 0.044403 -0.555427
0.26598 7.16896 15.18459 -0.033417 -0.344525 -0.608635
6.94449 2.73163 15.40541 -0.019631 -0.167456 -0.496906
3.87121 2.21866 15.18459 -0.033417 -0.344525 -0.608635
3.33926 7.68193 15.40541 -0.019631 -0.167456 -0.496906
0.71576 0.93659 19.81379 0.031687 0.192323 -0.187774
0.68466 7.03424 22.73728 -0.060159 0.100877 0.045521
4.32099 5.88688 19.81379 0.031687 0.192323 -0.187774
4.28989 2.08394 22.73728 -0.060159 0.100877 0.045521
1.86969 9.79262 20.08828 0.204525 -0.017647 -0.103406
1.87625 8.01931 22.43876 0.148444 0.038300 0.099832
5.47493 4.84232 20.08828 0.204525 -0.017647 -0.103406
5.48148 3.06901 22.43876 0.148444 0.038300 0.099832
0.95137 4.93837 20.00388 -0.052180 0.058646 0.087990
0.97480 2.94126 22.48514 0.035386 0.006518 0.000514
4.55660 -0.01192 20.00388 -0.052180 0.058646 0.087990
4.58004 7.89155 22.48514 0.035386 0.006518 0.000514
1.54484 6.14815 20.90480 -0.064511 -0.040824 -0.117524
1.52681 1.78757 21.55650 0.068657 -0.054500 -0.064219
5.15007 1.19786 20.90480 -0.064511 -0.040824 -0.117524
5.13204 6.73786 21.55650 0.068657 -0.054500 -0.064219
2.39340 5.21766 23.56010 -0.130661 -0.053534 0.034051
2.35709 2.68667 19.01757 0.154932 -0.040503 -0.002143
5.99864 0.26736 23.56010 -0.130661 -0.053534 0.034051
5.96233 7.63697 19.01757 0.154932 -0.040503 -0.002143
0.34532 0.21804 23.59513 0.135445 -0.021808 0.014983
0.38361 7.70674 18.96417 -0.092442 -0.026965 -0.040421
3.95056 5.16833 23.59513 0.135445 -0.021808 0.014983
3.98885 2.75644 18.96417 -0.092442 -0.026965 -0.040421
-----------------------------------------------------------------------------------
total drift: -0.002714 -0.001609 -0.001232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.5881072692 eV
energy without entropy= -500.5188122986 energy(sigma->0) = -500.55345978
d Force = 0.4260136E-01[ 0.266E-01, 0.586E-01] d Energy = 0.4261789E-01-0.165E-04
d Force = 0.3298723E+02[ 0.331E+02, 0.329E+02] d Ewald = 0.3298742E+02-0.191E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1074330E+00 (-0.6931201E+01)
number of electron 319.9999988 magnetization
augmentation part 24.3225081 magnetization
free energy = -0.495530568396E+03 energy without entropy= -0.495464070993E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2397354E+00 (-0.1503495E+00)
number of electron 319.9999988 magnetization
augmentation part 24.1687030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5271
0.5271
free energy = -0.495770303783E+03 energy without entropy= -0.495709115636E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1923333E-01 (-0.7221511E-01)
number of electron 319.9999988 magnetization
augmentation part 24.4806469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5965
1.0152 0.1779
free energy = -0.495789537111E+03 energy without entropy= -0.495766728733E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1152560E+00 (-0.6097882E-02)
number of electron 319.9999988 magnetization
augmentation part 24.1899908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
0.9075 0.9075 0.1505
free energy = -0.495674281111E+03 energy without entropy= -0.495613742840E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.4773796E-01 (-0.4978029E-01)
number of electron 319.9999988 magnetization
augmentation part 24.2355782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
1.1084 1.1084 0.1538 0.0941
free energy = -0.495722019075E+03 energy without entropy= -0.495678995378E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.3274082E-01 (-0.2692371E-01)
number of electron 319.9999988 magnetization
augmentation part 24.4580387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
1.7687 0.9631 0.6544 0.1292 0.1059
free energy = -0.495689278260E+03 energy without entropy= -0.495662217982E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3195989E-01 (-0.1109584E-02)
number of electron 319.9999988 magnetization
augmentation part 24.1952181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8185
2.1111 1.0387 1.0387 0.4905 0.1276 0.1042
free energy = -0.495657318368E+03 energy without entropy= -0.495596042233E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1422995E-01 (-0.7327320E-02)
number of electron 319.9999988 magnetization
augmentation part 24.2589748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
2.3502 1.1248 1.1248 0.4644 0.4644 0.1288 0.1031
free energy = -0.495643088413E+03 energy without entropy= -0.495579116962E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3291004E-02 (-0.5208113E-02)
number of electron 319.9999988 magnetization
augmentation part 24.3508733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7856
2.3926 1.1100 1.1100 0.6277 0.4063 0.4063 0.1289 0.1030
free energy = -0.495639797409E+03 energy without entropy= -0.495578919830E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4534582E-02 (-0.1110690E-03)
number of electron 319.9999988 magnetization
augmentation part 24.2943345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8084
2.4033 1.2003 1.2003 0.7174 0.7174 0.4024 0.4024 0.1289 0.1030
free energy = -0.495635262827E+03 energy without entropy= -0.495567092559E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2572533E-03 (-0.3623473E-04)
number of electron 319.9999988 magnetization
augmentation part 24.2998297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
2.4181 1.3819 1.3819 0.7662 0.7662 0.4456 0.3924 0.3924 0.1030 0.1289
free energy = -0.495635520081E+03 energy without entropy= -0.495567909372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2479817E-03 (-0.4112954E-03)
number of electron 319.9999988 magnetization
augmentation part 24.2832073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
2.5622 1.9056 1.2795 0.9240 0.7212 0.7212 0.1289 0.1030 0.4099 0.4099
0.3513
free energy = -0.495635272099E+03 energy without entropy= -0.495566477510E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3140858E-04 (-0.8684314E-04)
number of electron 319.9999988 magnetization
augmentation part 24.2963977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
2.5804 1.5991 1.5991 0.8841 0.8841 0.7704 0.6350 0.1289 0.1030 0.4131
0.4131 0.3442
free energy = -0.495635240690E+03 energy without entropy= -0.495567078261E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2008543E-04 (-0.3801966E-04)
number of electron 319.9999988 magnetization
augmentation part 24.2844836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
2.6450 1.6400 1.6400 1.0976 1.0976 0.7607 0.7607 0.1289 0.1030 0.4122
0.4122 0.4663 0.3443
free energy = -0.495635220605E+03 energy without entropy= -0.495566383535E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2841308E-04 (-0.1738172E-04)
number of electron 319.9999988 magnetization
augmentation part 24.2922903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
2.6499 1.7680 1.7680 0.9756 0.9756 0.8742 0.7844 0.7844 0.1289 0.1030
0.4116 0.4116 0.4458 0.3415
free energy = -0.495635192192E+03 energy without entropy= -0.495566787316E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1802557E-05 (-0.2334370E-05)
number of electron 319.9999988 magnetization
augmentation part 24.2922903 magnetization
free energy = -0.495635190389E+03 energy without entropy= -0.495566660214E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.3006 92 -43.3605 93 -45.3358 94 -43.2005 95 -45.3358
96 -43.2005
E-fermi : -2.2751 XC(G=0): -4.4465 alpha+bet : -3.1374
Fermi energy: -2.2750644736
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 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: 1289782
Edisp (eV): -4.94110
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77074.88320 77074.89145-83377.41267 -289.90787 1062.63676 399.68712
Hartree 81921.32557 82153.81934-76103.31001 -157.30070 498.83195 199.53508
E(xc) -1468.03441 -1470.06745 -1470.42702 -0.84094 3.26382 0.92500
Local ************************155209.13547 412.33182 -1408.64257 -539.62737
n-local -844.72496 -844.83206 -848.31770 0.47977 4.65807 0.99691
augment 207.54601 214.01501 214.54846 2.46977 -10.45315 -4.11396
Kinetic 6068.57097 6161.23757 6169.03854 33.99822 -153.67159 -57.44116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.73824 -6.96599 -6.25781 0.05754 0.15522 0.01806
-------------------------------------------------------------------------------------
Total -0.45485 -0.37167 -0.26410 1.28763 -3.22151 -0.02032
in kB -0.39263 -0.32083 -0.22797 1.11149 -2.78081 -0.01754
external pressure = -0.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.220E+02 -.214E+02 0.159E+03 -.269E+02 0.235E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 0.110E-02 -.309E-04 0.451E-02
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0.151E+02 0.533E+02 0.970E+02 -.164E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.872E-05 -.390E-06 0.288E-02
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0.256E+02 -.274E+02 -.597E+02 -.282E+02 0.322E+02 0.544E+02 0.268E+01 -.459E+01 0.519E+01 -.351E-04 0.384E-04 0.175E-02
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-.348E+02 0.140E+01 -.290E+02 0.404E+02 -.160E+01 0.249E+02 -.599E+01 0.154E+00 0.418E+01 0.634E-04 0.363E-04 0.173E-02
-.673E+02 -.519E+01 -.230E+03 0.740E+02 0.550E+01 0.235E+03 -.653E+01 -.313E+00 -.501E+01 -.210E-03 -.652E-04 0.523E-03
-.348E+02 0.140E+01 -.290E+02 0.404E+02 -.160E+01 0.249E+02 -.599E+01 0.154E+00 0.418E+01 0.602E-04 0.165E-04 0.166E-02
-----------------------------------------------------------------------------------------------
0.647E+02 -.227E+02 -.129E+03 0.277E-12 -.242E-12 -.188E-11 -.647E+02 0.227E+02 0.129E+03 0.313E-02 0.734E-02 0.707E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.070006 -0.032020 -1.320258
3.60523 4.95029 15.29500 -0.070006 -0.032020 -1.320258
6.77107 8.95121 21.14434 0.000196 -0.180396 0.062980
3.16583 4.00092 21.14434 0.000196 -0.180396 0.062980
3.22209 8.14229 18.32431 -0.276036 -0.217114 0.153327
3.99071 1.77351 12.34881 -0.460825 0.324446 -1.634620
6.82732 3.19200 18.32431 -0.276036 -0.217114 0.153327
0.38547 6.72381 12.34881 -0.460825 0.324446 -1.634620
0.68084 2.18820 18.65109 0.095625 -0.097830 0.179465
6.53042 7.73288 12.04996 0.469998 -0.289322 0.304614
4.28607 7.13849 18.65109 0.095625 -0.097830 0.179465
2.92519 2.78258 12.04996 0.469998 -0.289322 0.304614
3.18400 9.17615 19.41005 0.000497 0.016614 0.231161
4.03060 0.75340 11.27865 0.007317 0.419109 0.503445
6.78924 4.22585 19.41005 0.000497 0.016614 0.231161
0.42537 5.70369 11.27865 0.007317 0.419109 0.503445
3.53957 8.76497 17.03952 0.139630 0.342796 -0.505758
3.67347 1.12733 13.66933 -0.001049 -0.357434 1.326331
7.14481 3.81468 17.03952 0.139630 0.342796 -0.505758
0.06823 6.07763 13.66933 -0.001049 -0.357434 1.326331
1.89913 7.46503 18.24662 0.010701 -0.096782 0.175626
5.31508 2.45511 12.46706 0.066191 0.067425 0.429384
5.50437 2.51473 18.24662 0.010701 -0.096782 0.175626
1.70985 7.40541 12.46706 0.066191 0.067425 0.429384
1.58847 0.70781 16.38946 0.092961 0.028009 0.529027
5.62200 9.19278 14.20054 0.057904 0.088937 0.680284
5.19370 5.65810 16.38946 0.092961 0.028009 0.529027
2.01677 4.24249 14.20054 0.057904 0.088937 0.680284
2.37590 5.00233 16.95806 -0.129042 0.074280 0.530681
4.83457 4.89826 13.63194 -0.105461 -0.021320 0.637572
5.98113 0.05203 16.95806 -0.129042 0.074280 0.530681
1.22934 9.84856 13.63194 -0.105461 -0.021320 0.637572
0.40072 7.92713 15.79183 0.224039 0.173111 0.946730
6.80975 1.97346 14.79817 0.088479 0.055663 0.897203
4.00595 2.97683 15.79183 0.224039 0.173111 0.946730
3.20452 6.92376 14.79817 0.088479 0.055663 0.897203
1.07476 0.33626 20.51234 -0.140293 -0.164366 0.130762
1.07348 7.62047 22.04760 -0.136047 0.160955 -0.451977
4.68000 5.28655 20.51234 -0.140293 -0.164366 0.130762
4.67872 2.67017 22.04760 -0.136047 0.160955 -0.451977
1.70403 5.23133 20.56531 -0.071505 0.645813 0.206513
1.80842 2.58704 22.07042 -0.273078 0.301592 0.216768
5.30927 0.28103 20.56531 -0.071505 0.645813 0.206513
5.41366 7.53734 22.07042 -0.273078 0.301592 0.216768
3.18410 5.13376 22.99448 -0.019685 0.017466 -0.049328
3.18801 2.77310 19.53833 -0.046916 0.104649 -0.139287
6.78933 0.18347 22.99448 -0.019685 0.017466 -0.049328
6.79325 7.72340 19.53833 -0.046916 0.104649 -0.139287
1.35905 1.22616 17.19492 0.163942 -0.144157 -0.226693
5.85142 8.67443 13.39508 0.018668 -0.242281 -0.479129
4.96429 6.17645 17.19492 0.163942 -0.144157 -0.226693
2.24618 3.72414 13.39508 0.018668 -0.242281 -0.479129
2.33469 0.09726 16.61138 -0.190101 0.211355 -0.120181
4.87578 9.80333 13.97862 -0.110024 0.124268 -0.234565
5.93992 5.04756 16.61138 -0.190101 0.211355 -0.120181
1.27055 4.85303 13.97862 -0.110024 0.124268 -0.234565
1.51617 4.51888 16.87672 0.177320 0.091586 -0.140548
5.69430 5.38171 13.71328 0.114104 0.119634 -0.269084
5.12141 9.46917 16.87672 0.177320 0.091586 -0.140548
2.08906 0.43142 13.71328 0.114104 0.119634 -0.269084
2.18513 5.81929 17.47167 -0.024289 -0.118926 -0.174182
5.02534 4.08130 13.11833 0.008070 -0.120996 -0.274838
5.79037 0.86900 17.47167 -0.024289 -0.118926 -0.174182
1.42010 9.03159 13.11833 0.008070 -0.120996 -0.274838
0.98930 7.66266 16.53308 -0.209065 0.025514 -0.496010
6.22117 2.23793 14.05692 -0.120874 0.052340 -0.582183
4.59454 2.71236 16.53308 -0.209065 0.025514 -0.496010
2.61593 7.18823 14.05692 -0.120874 0.052340 -0.582183
0.26598 7.16896 15.18459 -0.033356 -0.361285 -0.633104
6.94449 2.73163 15.40541 -0.024000 -0.184245 -0.513359
3.87121 2.21866 15.18459 -0.033356 -0.361285 -0.633104
3.33926 7.68193 15.40541 -0.024000 -0.184245 -0.513359
0.72292 0.94957 19.80466 0.038691 0.143993 -0.142475
0.68008 7.05829 22.74262 -0.235971 -0.146306 0.267974
4.32816 5.89987 19.80466 0.038691 0.143993 -0.142475
4.28532 2.10799 22.74262 -0.235971 -0.146306 0.267974
1.87852 9.79450 20.07897 0.015209 0.090437 0.018802
1.87790 8.01097 22.44372 0.329001 0.147442 0.146306
5.48376 4.84421 20.07897 0.015209 0.090437 0.018802
5.48313 3.06068 22.44372 0.329001 0.147442 0.146306
0.93637 4.93261 19.98802 -0.025466 0.095258 0.192040
0.97617 2.93102 22.47873 0.379689 -0.054068 -0.108674
4.54160 -0.01768 19.98802 -0.025466 0.095258 0.192040
4.58141 7.88132 22.47873 0.379689 -0.054068 -0.108674
1.54364 6.16034 20.88864 0.001869 -0.709656 -0.344056
1.52364 1.79446 21.54767 0.117304 -0.265718 -0.197366
5.14887 1.21005 20.88864 0.001869 -0.709656 -0.344056
5.12887 6.74475 21.54767 0.117304 -0.265718 -0.197366
2.39828 5.21042 23.57275 -0.202398 -0.053937 0.022904
2.34616 2.68088 19.00656 0.428556 -0.016059 0.110139
6.00352 0.26012 23.57275 -0.202398 -0.053937 0.022904
5.95139 7.63117 19.00656 0.428556 -0.016059 0.110139
0.34144 0.21667 23.60331 0.233588 -0.016644 0.030436
0.39607 7.70597 18.94932 -0.374065 -0.031831 0.107201
3.94668 5.16696 23.60331 0.233588 -0.016644 0.030436
4.00131 2.75567 18.94932 -0.374065 -0.031831 0.107201
-----------------------------------------------------------------------------------
total drift: -0.000027 -0.001834 -0.005903
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.5762932627 eV
energy without entropy= -500.5077630875 energy(sigma->0) = -500.54202818
d Force =-0.1183628E-01[-0.770E-01, 0.533E-01] d Energy =-0.1181401E-01-0.223E-04
d Force = 0.6639351E+02[ 0.667E+02, 0.661E+02] d Ewald = 0.6639490E+02-0.139E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1829511E-01 (-0.2416821E+01)
number of electron 319.9999995 magnetization
augmentation part 24.2748477 magnetization
free energy = -0.495616897079E+03 energy without entropy= -0.495547668664E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1301638E+00 (-0.6030311E-01)
number of electron 319.9999995 magnetization
augmentation part 24.4830840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1921
0.1921
free energy = -0.495747060876E+03 energy without entropy= -0.495724405147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.6046635E-01 (-0.3581111E-02)
number of electron 319.9999995 magnetization
augmentation part 24.1997499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4552
0.8184 0.0921
free energy = -0.495686594530E+03 energy without entropy= -0.495626698852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3228692E-01 (-0.1676649E-02)
number of electron 319.9999995 magnetization
augmentation part 24.2737129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
0.0938 0.8622 0.8622
free energy = -0.495654307613E+03 energy without entropy= -0.495584657254E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.5535512E-01 (-0.2450571E-01)
number of electron 319.9999995 magnetization
augmentation part 24.2555359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
1.8358 0.9799 0.0942 0.0762
free energy = -0.495709662729E+03 energy without entropy= -0.495661934239E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.4014577E-01 (-0.1404243E-01)
number of electron 319.9999995 magnetization
augmentation part 24.4032620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
2.1294 0.9315 0.5905 0.0975 0.0793
free energy = -0.495669516954E+03 energy without entropy= -0.495620336285E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1429066E-01 (-0.4084859E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2469734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7944
2.3193 0.9089 0.9089 0.4530 0.0977 0.0790
free energy = -0.495655226298E+03 energy without entropy= -0.495586206060E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2231008E-02 (-0.7022981E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2853622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7768
2.4076 0.9558 0.9558 0.5170 0.4251 0.0976 0.0789
free energy = -0.495652995290E+03 energy without entropy= -0.495584254348E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.3362961E-03 (-0.1701275E-03)
number of electron 319.9999995 magnetization
augmentation part 24.3021189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
2.5041 1.0589 1.0589 0.8007 0.3810 0.3810 0.0976 0.0789
free energy = -0.495652658994E+03 energy without entropy= -0.495584366255E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.9713989E-05 (-0.4895043E-04)
number of electron 319.9999995 magnetization
augmentation part 24.3006695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8128
2.5762 1.1700 1.1700 0.6901 0.6901 0.5060 0.0976 0.0789 0.3362
free energy = -0.495652668708E+03 energy without entropy= -0.495584291037E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9958341E-04 (-0.1659990E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2910521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
2.6801 1.6345 1.0969 0.9544 0.9544 0.4643 0.4643 0.0976 0.0789 0.3244
free energy = -0.495652569125E+03 energy without entropy= -0.495583529102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4085476E-04 (-0.2807661E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2924852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
2.7583 1.8770 1.0800 1.0024 1.0024 0.6673 0.0976 0.0789 0.4392 0.4392
0.3179
free energy = -0.495652528270E+03 energy without entropy= -0.495583598803E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.6320683E-05 (-0.2028247E-05)
number of electron 319.9999995 magnetization
augmentation part 24.2924852 magnetization
free energy = -0.495652534591E+03 energy without entropy= -0.495583680998E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5011 2 -41.5010 3 -44.7396 4 -44.7396 5 -99.9071
6 -96.3630 7 -99.9071 8 -96.3626 9 -79.6552 10 -76.1833
11 -79.6552 12 -76.1838 13 -79.6813 14 -76.0437 15 -79.6814
16 -76.0431 17 -79.3470 18 -76.5232 19 -79.3470 20 -76.5228
21 -79.5439 22 -76.3958 23 -79.5439 24 -76.3953 25 -78.7216
26 -76.9494 27 -78.7215 28 -76.9495 29 -78.7912 30 -76.6372
31 -78.7912 32 -76.6372 33 -78.2268 34 -77.6256 35 -78.2269
36 -77.6255 37 -80.5965 38 -81.8850 39 -80.5965 40 -81.8850
41 -80.4207 42 -81.0262 43 -80.4207 44 -81.0262 45 -81.6799
46 -80.1298 47 -81.6799 48 -80.1298 49 -42.5405 50 -40.2426
51 -42.5404 52 -40.2426 53 -42.3210 54 -40.3539 55 -42.3209
56 -40.3540 57 -42.2839 58 -40.0380 59 -42.2839 60 -40.0380
61 -42.5972 62 -40.1399 63 -42.5972 64 -40.1399 65 -42.1869
66 -40.8748 67 -42.1870 68 -40.8747 69 -41.4880 70 -41.5649
71 -41.4881 72 -41.5647 73 -43.7595 74 -45.3607 75 -43.7595
76 -45.3607 77 -43.5029 78 -45.3610 79 -43.5029 80 -45.3610
81 -43.4170 82 -44.7629 83 -43.4170 84 -44.7629 85 -44.0992
86 -44.1871 87 -44.0992 88 -44.1871 89 -45.2885 90 -43.4538
91 -45.2885 92 -43.4538 93 -45.3214 94 -43.3158 95 -45.3214
96 -43.3158
E-fermi : -2.2920 XC(G=0): -4.4384 alpha+bet : -3.1374
Fermi energy: -2.2919537225
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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158 -2.3908 1.99482
159 -2.3645 1.95986
160 -2.3088 1.36538
161 -2.3055 1.29901
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164 -0.3061 0.00000
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166 0.4869 0.00000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 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: 1289754
Edisp (eV): -4.94651
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77099.32494 77121.59852-83409.26412 -294.50050 1073.96136 396.32415
Hartree 81955.26678 82200.20370-76139.99899 -159.03365 501.56051 198.15706
E(xc) -1468.10749 -1470.06586 -1470.43519 -0.85432 3.29837 0.91703
Local ************************155277.47886 417.57863 -1420.67836 -535.93236
n-local -844.89075 -845.05368 -848.55697 0.68141 4.64947 1.14302
augment 207.61832 213.99633 214.56274 2.50730 -10.52398 -4.04595
Kinetic 6069.47665 6160.77603 6169.23167 34.25821 -154.68484 -56.71540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.75560 -6.96164 -6.24398 0.05715 0.15157 0.01372
-------------------------------------------------------------------------------------
Total 0.20918 0.32884 -0.48732 0.69424 -2.26591 -0.13872
in kB 0.18057 0.28386 -0.42066 0.59927 -1.95594 -0.11975
external pressure = 0.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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0.327E+01 -.317E+02 -.479E+02 -.507E+01 0.359E+02 0.541E+02 0.198E+01 -.433E+01 -.636E+01 0.155E-05 0.350E-03 0.179E-01
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0.463E+02 -.212E+02 0.122E+03 -.523E+02 0.261E+02 -.124E+03 0.586E+01 -.476E+01 0.161E+01 0.123E-02 -.454E-02 0.166E-01
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0.463E+02 -.212E+02 0.122E+03 -.523E+02 0.261E+02 -.124E+03 0.586E+01 -.476E+01 0.161E+01 -.109E-02 0.217E-02 0.135E-01
0.453E+02 0.279E+02 0.222E+02 -.518E+02 -.317E+02 -.231E+02 0.666E+01 0.395E+01 0.782E+00 -.668E-04 0.544E-03 0.179E-01
-.422E+02 -.283E+02 0.116E+03 0.490E+02 0.324E+02 -.115E+03 -.664E+01 -.392E+01 -.643E+00 0.583E-03 0.268E-02 0.118E-01
0.453E+02 0.279E+02 0.222E+02 -.518E+02 -.317E+02 -.231E+02 0.666E+01 0.395E+01 0.782E+00 0.172E-03 -.611E-03 0.179E-01
-.422E+02 -.283E+02 0.116E+03 0.490E+02 0.324E+02 -.115E+03 -.664E+01 -.392E+01 -.643E+00 -.334E-02 -.378E-02 0.147E-01
0.174E+02 -.406E+02 -.439E+02 -.188E+02 0.471E+02 0.479E+02 0.139E+01 -.665E+01 -.418E+01 -.626E-04 0.388E-03 0.181E-01
-.183E+02 0.357E+02 0.180E+03 0.197E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 0.282E-02 0.103E-01 0.116E-01
0.174E+02 -.406E+02 -.439E+02 -.188E+02 0.471E+02 0.479E+02 0.139E+01 -.665E+01 -.418E+01 0.110E-03 -.236E-03 0.186E-01
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0.221E+02 -.214E+02 0.159E+03 -.269E+02 0.234E+02 -.166E+03 0.473E+01 -.198E+01 0.619E+01 0.468E-02 -.149E-03 0.187E-01
-.277E+02 0.219E+02 -.235E+02 0.322E+02 -.239E+02 0.291E+02 -.478E+01 0.199E+01 -.612E+01 0.221E-03 0.253E-03 0.188E-01
0.221E+02 -.214E+02 0.159E+03 -.269E+02 0.234E+02 -.166E+03 0.473E+01 -.198E+01 0.619E+01 0.960E-03 -.304E-03 0.132E-01
0.151E+02 0.533E+02 0.970E+02 -.164E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 0.329E-04 -.817E-04 0.155E-01
-.157E+02 -.551E+02 0.364E+02 0.170E+02 0.611E+02 -.318E+02 -.129E+01 -.621E+01 -.507E+01 0.636E-03 0.372E-03 0.172E-01
0.151E+02 0.533E+02 0.970E+02 -.164E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.173E-03 0.152E-04 0.200E-01
-.157E+02 -.551E+02 0.364E+02 0.170E+02 0.611E+02 -.318E+02 -.129E+01 -.621E+01 -.507E+01 -.123E-04 -.530E-03 0.155E-01
0.259E+02 -.280E+02 -.595E+02 -.285E+02 0.328E+02 0.540E+02 0.273E+01 -.458E+01 0.524E+01 0.115E-03 -.102E-03 0.179E-01
0.302E+02 0.510E+02 -.233E+03 -.337E+02 -.558E+02 0.239E+03 0.337E+01 0.476E+01 -.558E+01 0.272E-02 0.113E-02 0.376E-02
0.259E+02 -.280E+02 -.595E+02 -.285E+02 0.328E+02 0.540E+02 0.273E+01 -.458E+01 0.524E+01 0.120E-03 0.407E-04 0.177E-01
0.302E+02 0.510E+02 -.233E+03 -.337E+02 -.558E+02 0.239E+03 0.337E+01 0.476E+01 -.558E+01 0.273E-02 0.113E-02 0.379E-02
-.413E+02 0.203E+02 -.939E+02 0.470E+02 -.234E+02 0.909E+02 -.555E+01 0.308E+01 0.291E+01 0.385E-03 -.373E-03 0.177E-01
-.721E+02 -.351E+02 -.204E+03 0.789E+02 0.385E+02 0.207E+03 -.663E+01 -.333E+01 -.308E+01 -.126E-02 -.139E-02 0.731E-02
-.413E+02 0.203E+02 -.939E+02 0.470E+02 -.234E+02 0.909E+02 -.555E+01 0.308E+01 0.291E+01 0.399E-03 -.211E-03 0.177E-01
-.721E+02 -.351E+02 -.204E+03 0.789E+02 0.385E+02 0.207E+03 -.663E+01 -.333E+01 -.308E+01 -.125E-02 -.137E-02 0.734E-02
0.393E+02 0.876E+01 -.761E+02 -.448E+02 -.110E+02 0.721E+02 0.549E+01 0.229E+01 0.412E+01 -.255E-03 0.128E-03 0.180E-01
0.708E+02 -.308E+02 -.209E+03 -.773E+02 0.337E+02 0.212E+03 0.657E+01 -.285E+01 -.344E+01 -.475E-03 0.192E-03 0.661E-02
0.393E+02 0.876E+01 -.761E+02 -.448E+02 -.110E+02 0.721E+02 0.549E+01 0.229E+01 0.412E+01 -.248E-03 -.403E-04 0.180E-01
0.708E+02 -.308E+02 -.209E+03 -.773E+02 0.337E+02 0.212E+03 0.657E+01 -.285E+01 -.344E+01 -.475E-03 0.180E-03 0.658E-02
0.115E+02 -.596E+02 -.154E+03 -.128E+02 0.666E+02 0.157E+03 0.127E+01 -.734E+01 -.271E+01 -.483E-03 0.464E-03 0.164E-01
0.147E+02 0.503E+02 -.128E+03 -.166E+02 -.567E+02 0.124E+03 0.193E+01 0.627E+01 0.399E+01 -.493E-04 0.769E-03 0.134E-01
0.115E+02 -.596E+02 -.154E+03 -.128E+02 0.666E+02 0.157E+03 0.127E+01 -.734E+01 -.271E+01 -.475E-03 0.402E-03 0.165E-01
0.147E+02 0.503E+02 -.128E+03 -.166E+02 -.567E+02 0.124E+03 0.193E+01 0.627E+01 0.399E+01 -.458E-04 0.788E-03 0.134E-01
0.688E+02 -.869E+01 -.227E+03 -.756E+02 0.936E+01 0.232E+03 0.662E+01 -.719E+00 -.463E+01 0.892E-03 0.916E-03 -.217E-02
0.384E+02 0.491E+01 -.291E+02 -.446E+02 -.573E+01 0.251E+02 0.644E+01 0.773E+00 0.398E+01 -.825E-05 0.719E-05 0.186E-01
0.688E+02 -.869E+01 -.227E+03 -.756E+02 0.936E+01 0.232E+03 0.662E+01 -.719E+00 -.463E+01 0.896E-03 0.903E-03 -.217E-02
0.384E+02 0.491E+01 -.291E+02 -.446E+02 -.573E+01 0.251E+02 0.644E+01 0.773E+00 0.398E+01 0.381E-04 -.797E-04 0.183E-01
-.673E+02 -.556E+01 -.230E+03 0.740E+02 0.590E+01 0.235E+03 -.652E+01 -.350E+00 -.497E+01 -.186E-02 0.731E-04 -.238E-02
-.360E+02 0.221E+01 -.289E+02 0.419E+02 -.247E+01 0.246E+02 -.610E+01 0.221E+00 0.431E+01 0.563E-04 -.119E-03 0.184E-01
-.673E+02 -.556E+01 -.230E+03 0.740E+02 0.590E+01 0.235E+03 -.652E+01 -.350E+00 -.497E+01 -.186E-02 0.867E-04 -.238E-02
-.360E+02 0.221E+01 -.289E+02 0.419E+02 -.247E+01 0.246E+02 -.610E+01 0.221E+00 0.431E+01 0.540E-04 -.156E-04 0.188E-01
-----------------------------------------------------------------------------------------------
0.648E+02 -.214E+02 -.131E+03 0.448E-12 -.322E-12 0.532E-11 -.648E+02 0.213E+02 0.127E+03 0.223E-01 0.459E-01 0.441E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.066112 -0.027998 -1.299997
3.60523 4.95029 15.29500 -0.066112 -0.027998 -1.299997
6.76781 8.94606 21.14409 0.027074 -0.126074 0.172895
3.16257 3.99576 21.14409 0.027074 -0.126074 0.172895
3.22044 8.13912 18.30506 -0.099760 -0.064538 0.083388
3.99071 1.77351 12.34881 -0.458592 0.321900 -1.606918
6.82567 3.18883 18.30506 -0.099760 -0.064538 0.083388
0.38547 6.72381 12.34881 -0.458592 0.321900 -1.606918
0.67987 2.18493 18.63415 0.088154 -0.084680 0.174213
6.53042 7.73288 12.04996 0.475530 -0.295139 0.300928
4.28511 7.13523 18.63415 0.088154 -0.084680 0.174213
2.92519 2.78258 12.04996 0.475530 -0.295139 0.300928
3.18275 9.17010 19.39467 0.015499 0.048633 0.222163
4.03060 0.75340 11.27865 0.007764 0.422682 0.505071
6.78799 4.21980 19.39467 0.015499 0.048633 0.222163
0.42537 5.70369 11.27865 0.007764 0.422682 0.505071
3.54138 8.76791 17.01646 0.060222 0.194056 -0.215906
3.67347 1.12733 13.66933 0.000029 -0.350094 1.296021
7.14661 3.81761 17.01646 0.060222 0.194056 -0.215906
0.06823 6.07763 13.66933 0.000029 -0.350094 1.296021
1.89886 7.46239 18.22760 -0.059670 -0.097893 0.165155
5.31508 2.45511 12.46706 0.054771 0.062695 0.417199
5.50409 2.51209 18.22760 -0.059670 -0.097893 0.165155
1.70985 7.40541 12.46706 0.054771 0.062695 0.417199
1.58847 0.70781 16.38946 0.089779 0.022474 0.514160
5.62200 9.19278 14.20054 0.057765 0.087905 0.666379
5.19370 5.65810 16.38946 0.089779 0.022474 0.514160
2.01677 4.24249 14.20054 0.057765 0.087905 0.666379
2.37590 5.00233 16.95806 -0.112159 0.060718 0.535703
4.83457 4.89826 13.63194 -0.102639 -0.023988 0.625507
5.98113 0.05203 16.95806 -0.112159 0.060718 0.535703
1.22934 9.84856 13.63194 -0.102639 -0.023988 0.625507
0.40072 7.92713 15.79183 0.211522 0.169273 0.922290
6.80975 1.97346 14.79817 0.079387 0.042795 0.869132
4.00595 2.97683 15.79183 0.211522 0.169273 0.922290
3.20452 6.92376 14.79817 0.079387 0.042795 0.869132
1.07537 0.33452 20.51890 -0.207508 -0.109746 0.167114
1.07278 7.61772 22.04461 -0.137162 0.080653 -0.270374
4.68060 5.28481 20.51890 -0.207508 -0.109746 0.167114
4.67801 2.66743 22.04461 -0.137162 0.080653 -0.270374
1.71692 5.24096 20.56315 -0.087885 0.254541 0.058454
1.79905 2.59570 22.06761 -0.059939 0.131775 0.069267
5.32215 0.29067 20.56315 -0.087885 0.254541 0.058454
5.40429 7.54599 22.06761 -0.059939 0.131775 0.069267
3.18419 5.12959 22.99127 -0.004317 0.022336 -0.030588
3.18747 2.78196 19.54781 -0.054641 0.042501 -0.121240
6.78942 0.17929 22.99127 -0.004317 0.022336 -0.030588
6.79271 7.73226 19.54781 -0.054641 0.042501 -0.121240
1.35905 1.22616 17.19492 0.153193 -0.134222 -0.222137
5.85142 8.67443 13.39508 0.014731 -0.235971 -0.470068
4.96429 6.17645 17.19492 0.153193 -0.134222 -0.222137
2.24618 3.72414 13.39508 0.014731 -0.235971 -0.470068
2.33469 0.09726 16.61138 -0.179573 0.204936 -0.134237
4.87578 9.80333 13.97862 -0.105212 0.118414 -0.229521
5.93992 5.04756 16.61138 -0.179573 0.204936 -0.134237
1.27055 4.85303 13.97862 -0.105212 0.118414 -0.229521
1.51617 4.51888 16.87672 0.164511 0.086062 -0.151851
5.69430 5.38171 13.71328 0.109434 0.116627 -0.264458
5.12141 9.46917 16.87672 0.164511 0.086062 -0.151851
2.08906 0.43142 13.71328 0.109434 0.116627 -0.264458
2.18513 5.81929 17.47167 -0.024857 -0.116407 -0.181568
5.02534 4.08130 13.11833 0.008361 -0.115062 -0.269949
5.79037 0.86900 17.47167 -0.024857 -0.116407 -0.181568
1.42010 9.03159 13.11833 0.008361 -0.115062 -0.269949
0.98930 7.66266 16.53308 -0.204512 0.024085 -0.491461
6.22117 2.23793 14.05692 -0.112038 0.047722 -0.567537
4.59454 2.71236 16.53308 -0.204512 0.024085 -0.491461
2.61593 7.18823 14.05692 -0.112038 0.047722 -0.567537
0.26598 7.16896 15.18459 -0.033491 -0.351775 -0.619539
6.94449 2.73163 15.40541 -0.021513 -0.174492 -0.503632
3.87121 2.21866 15.18459 -0.033491 -0.351775 -0.619539
3.33926 7.68193 15.40541 -0.021513 -0.174492 -0.503632
0.71869 0.94190 19.81005 0.034903 0.172570 -0.169406
0.68279 7.04408 22.73946 -0.129978 0.001905 0.131969
4.32392 5.89219 19.81005 0.034903 0.172570 -0.169406
4.28802 2.09378 22.73946 -0.129978 0.001905 0.131969
1.87331 9.79339 20.08447 0.125318 0.027701 -0.052676
1.87692 8.01590 22.44079 0.218040 0.081628 0.116374
5.47854 4.84310 20.08447 0.125318 0.027701 -0.052676
5.48216 3.06560 22.44079 0.218040 0.081628 0.116374
0.94523 4.93602 19.99739 -0.042861 0.073543 0.129880
0.97536 2.93707 22.48252 0.180381 -0.020455 -0.049066
4.55046 -0.01428 19.99739 -0.042861 0.073543 0.129880
4.58060 7.88736 22.48252 0.180381 -0.020455 -0.049066
1.54435 6.15314 20.89819 -0.033954 -0.315404 -0.215909
1.52551 1.79039 21.55289 0.088048 -0.143803 -0.119686
5.14958 1.20284 20.89819 -0.033954 -0.315404 -0.215909
5.13075 6.74068 21.55289 0.088048 -0.143803 -0.119686
2.39540 5.21470 23.56528 -0.157793 -0.054267 0.028670
2.35262 2.68430 19.01307 0.267824 -0.030238 0.044543
6.00064 0.26440 23.56528 -0.157793 -0.054267 0.028670
5.95785 7.63460 19.01307 0.267824 -0.030238 0.044543
0.34374 0.21748 23.59848 0.173591 -0.019563 0.020256
0.38871 7.70642 18.95809 -0.209665 -0.028322 0.020994
3.94897 5.16777 23.59848 0.173591 -0.019563 0.020256
3.99395 2.75613 18.95809 -0.209665 -0.028322 0.020994
-----------------------------------------------------------------------------------
total drift: 0.001778 -0.000078 -0.002158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.5990425693 eV
energy without entropy= -500.5301889770 energy(sigma->0) = -500.56461577
d Force = 0.2269039E-01[-0.970E-04, 0.455E-01] d Energy = 0.2274931E-01-0.589E-04
d Force =-0.3929712E+02[-0.392E+02,-0.394E+02] d Ewald =-0.3929740E+02 0.278E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1836940E-01 (-0.4968438E+00)
number of electron 319.9999989 magnetization
augmentation part 24.2767359 magnetization
free energy = -0.495670897673E+03 energy without entropy= -0.495601624329E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2066139E-01 (-0.1213048E-01)
number of electron 319.9999989 magnetization
augmentation part 24.3839883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1117
0.1117
free energy = -0.495691559065E+03 energy without entropy= -0.495637925382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.7791522E-02 (-0.6676869E-03)
number of electron 319.9999989 magnetization
augmentation part 24.2286639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4213
0.7882 0.0545
free energy = -0.495683767543E+03 energy without entropy= -0.495615788563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4943213E-02 (-0.1907988E-03)
number of electron 319.9999989 magnetization
augmentation part 24.2864098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
1.7010 1.0982 0.0540
free energy = -0.495678824330E+03 energy without entropy= -0.495610081273E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.5518030E-02 (-0.1408046E-02)
number of electron 319.9999989 magnetization
augmentation part 24.2745002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
1.8665 1.0705 0.0539 0.0563
free energy = -0.495684342360E+03 energy without entropy= -0.495619504734E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.5560676E-02 (-0.2362379E-02)
number of electron 319.9999989 magnetization
augmentation part 24.2876905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
2.3716 1.0392 1.0392 0.0541 0.0473
free energy = -0.495678781684E+03 energy without entropy= -0.495610308169E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1551643E-03 (-0.1713758E-03)
number of electron 319.9999989 magnetization
augmentation part 24.2856947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
2.3814 1.0254 1.0254 0.7028 0.0541 0.0472
free energy = -0.495678626520E+03 energy without entropy= -0.495610102255E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1450660E-04 (-0.2425219E-04)
number of electron 319.9999989 magnetization
augmentation part 24.2802715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8386
2.3717 1.0655 1.0655 0.8853 0.3812 0.0541 0.0472
free energy = -0.495678612013E+03 energy without entropy= -0.495609555827E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1078357E-04 (-0.4383493E-05)
number of electron 319.9999989 magnetization
augmentation part 24.2816010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
2.3758 1.1383 1.1383 0.8532 0.7253 0.3158 0.0541 0.0472
free energy = -0.495678601230E+03 energy without entropy= -0.495609704239E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2910885E-05 (-0.1579947E-05)
number of electron 319.9999989 magnetization
augmentation part 24.2816010 magnetization
free energy = -0.495678598319E+03 energy without entropy= -0.495609759854E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5117 2 -41.5117 3 -44.7372 4 -44.7372 5 -99.9343
6 -96.3602 7 -99.9343 8 -96.3600 9 -79.6799 10 -76.1770
11 -79.6799 12 -76.1775 13 -79.7114 14 -76.0373 15 -79.7114
16 -76.0371 17 -79.3586 18 -76.5230 19 -79.3586 20 -76.5227
21 -79.5728 22 -76.3922 23 -79.5728 24 -76.3928 25 -78.7405
26 -76.9552 27 -78.7405 28 -76.9553 29 -78.8064 30 -76.6416
31 -78.8064 32 -76.6416 33 -78.2446 34 -77.6380 35 -78.2446
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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: 1289754
Edisp (eV): -4.94426
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77086.15451 77097.42100-83397.59868 -290.75288 1068.87849 396.00633
Hartree 81934.98563 82173.71370-76122.58179 -157.16540 499.14723 197.62185
E(xc) -1467.92828 -1469.91578 -1470.27844 -0.84918 3.28007 0.91960
Local ************************155248.15550 412.18135 -1413.58215 -534.95260
n-local -844.50027 -844.79467 -848.35065 0.75855 4.62747 1.17404
augment 207.52355 213.92245 214.45603 2.49050 -10.48677 -4.05639
Kinetic 6068.25890 6160.10147 6167.97580 33.95284 -154.08056 -56.87389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.74923 -6.96207 -6.24933 0.05557 0.15443 0.01626
-------------------------------------------------------------------------------------
Total -0.59578 -0.49246 -1.73291 0.67134 -2.06180 -0.14481
in kB -0.51428 -0.42509 -1.49585 0.57950 -1.77975 -0.12500
external pressure = -0.81 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-.279E+02 0.219E+02 -.235E+02 0.325E+02 -.239E+02 0.291E+02 -.478E+01 0.199E+01 -.612E+01 -.259E-03 -.460E-04 -.212E-02
0.220E+02 -.214E+02 0.159E+03 -.269E+02 0.234E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 0.383E-03 0.701E-04 0.943E-04
-.279E+02 0.219E+02 -.235E+02 0.325E+02 -.239E+02 0.291E+02 -.478E+01 0.199E+01 -.612E+01 -.114E-03 0.149E-03 -.159E-02
0.220E+02 -.214E+02 0.159E+03 -.269E+02 0.234E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 -.500E-03 -.257E-03 -.952E-03
0.151E+02 0.533E+02 0.970E+02 -.164E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.208E-03 0.147E-03 -.154E-02
-.157E+02 -.552E+02 0.362E+02 0.170E+02 0.612E+02 -.316E+02 -.129E+01 -.621E+01 -.507E+01 0.709E-04 0.945E-04 -.853E-03
0.151E+02 0.533E+02 0.970E+02 -.164E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.134E-04 0.386E-03 0.587E-04
-.157E+02 -.552E+02 0.362E+02 0.170E+02 0.612E+02 -.316E+02 -.129E+01 -.621E+01 -.507E+01 -.170E-04 -.299E-03 -.126E-02
0.252E+02 -.274E+02 -.598E+02 -.278E+02 0.320E+02 0.546E+02 0.263E+01 -.451E+01 0.514E+01 -.227E-04 0.421E-03 -.337E-02
0.300E+02 0.505E+02 -.234E+03 -.334E+02 -.551E+02 0.239E+03 0.334E+01 0.468E+01 -.556E+01 -.593E-03 -.245E-03 0.549E-04
0.252E+02 -.274E+02 -.598E+02 -.278E+02 0.320E+02 0.546E+02 0.263E+01 -.451E+01 0.514E+01 -.165E-04 0.462E-03 -.341E-02
0.300E+02 0.505E+02 -.234E+03 -.334E+02 -.551E+02 0.239E+03 0.334E+01 0.468E+01 -.556E+01 -.592E-03 -.245E-03 0.645E-04
-.404E+02 0.195E+02 -.940E+02 0.459E+02 -.224E+02 0.912E+02 -.543E+01 0.297E+01 0.284E+01 0.510E-03 -.167E-03 -.329E-02
-.716E+02 -.345E+02 -.204E+03 0.782E+02 0.378E+02 0.207E+03 -.653E+01 -.323E+01 -.305E+01 0.425E-03 0.402E-03 -.648E-03
-.404E+02 0.195E+02 -.940E+02 0.459E+02 -.224E+02 0.912E+02 -.543E+01 0.297E+01 0.284E+01 0.517E-03 -.117E-03 -.330E-02
-.716E+02 -.345E+02 -.204E+03 0.782E+02 0.378E+02 0.207E+03 -.653E+01 -.323E+01 -.305E+01 0.427E-03 0.408E-03 -.638E-03
0.386E+02 0.855E+01 -.758E+02 -.441E+02 -.107E+02 0.718E+02 0.545E+01 0.229E+01 0.413E+01 -.461E-03 -.373E-04 -.315E-02
0.711E+02 -.309E+02 -.209E+03 -.777E+02 0.337E+02 0.212E+03 0.663E+01 -.286E+01 -.344E+01 -.101E-03 0.847E-04 -.390E-03
0.386E+02 0.855E+01 -.758E+02 -.441E+02 -.107E+02 0.718E+02 0.545E+01 0.229E+01 0.413E+01 -.454E-03 -.899E-04 -.313E-02
0.711E+02 -.309E+02 -.209E+03 -.777E+02 0.337E+02 0.212E+03 0.663E+01 -.286E+01 -.344E+01 -.995E-04 0.797E-04 -.400E-03
0.112E+02 -.604E+02 -.154E+03 -.125E+02 0.677E+02 0.156E+03 0.126E+01 -.748E+01 -.270E+01 -.135E-03 -.774E-04 -.285E-02
0.147E+02 0.498E+02 -.128E+03 -.166E+02 -.561E+02 0.124E+03 0.193E+01 0.618E+01 0.398E+01 0.250E-04 -.868E-04 -.188E-02
0.112E+02 -.604E+02 -.154E+03 -.125E+02 0.677E+02 0.156E+03 0.126E+01 -.748E+01 -.270E+01 -.131E-03 -.949E-04 -.282E-02
0.147E+02 0.498E+02 -.128E+03 -.166E+02 -.561E+02 0.124E+03 0.193E+01 0.618E+01 0.398E+01 0.277E-04 -.837E-04 -.190E-02
0.686E+02 -.834E+01 -.227E+03 -.752E+02 0.897E+01 0.232E+03 0.657E+01 -.679E+00 -.461E+01 -.224E-03 -.185E-03 0.928E-03
0.387E+02 0.481E+01 -.287E+02 -.450E+02 -.563E+01 0.246E+02 0.653E+01 0.775E+00 0.401E+01 -.523E-04 -.208E-03 -.332E-02
0.686E+02 -.834E+01 -.227E+03 -.752E+02 0.897E+01 0.232E+03 0.657E+01 -.679E+00 -.461E+01 -.223E-03 -.189E-03 0.929E-03
0.387E+02 0.481E+01 -.287E+02 -.450E+02 -.563E+01 0.246E+02 0.653E+01 0.775E+00 0.401E+01 -.361E-04 -.244E-03 -.342E-02
-.671E+02 -.536E+01 -.230E+03 0.737E+02 0.568E+01 0.235E+03 -.648E+01 -.328E+00 -.494E+01 0.353E-03 0.148E-04 0.924E-03
-.359E+02 0.194E+01 -.286E+02 0.418E+02 -.218E+01 0.243E+02 -.612E+01 0.203E+00 0.430E+01 0.220E-04 -.256E-03 -.350E-02
-.671E+02 -.536E+01 -.230E+03 0.737E+02 0.568E+01 0.235E+03 -.648E+01 -.328E+00 -.494E+01 0.354E-03 0.183E-04 0.922E-03
-.359E+02 0.194E+01 -.286E+02 0.418E+02 -.218E+01 0.243E+02 -.612E+01 0.203E+00 0.430E+01 0.292E-04 -.213E-03 -.338E-02
-----------------------------------------------------------------------------------------------
0.646E+02 -.225E+02 -.126E+03 0.888E-12 -.569E-12 -.339E-11 -.645E+02 0.225E+02 0.126E+03 -.321E-01 0.164E-01 -.442E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.067634 -0.027560 -1.306691
3.60523 4.95029 15.29500 -0.067634 -0.027560 -1.306691
6.76944 8.94644 21.14644 -0.000577 -0.124285 0.112363
3.16421 3.99615 21.14644 -0.000577 -0.124285 0.112363
3.21979 8.13953 18.31374 -0.048596 -0.025418 0.005391
3.99071 1.77351 12.34881 -0.456312 0.322873 -1.605492
6.82502 3.18923 18.31374 -0.048596 -0.025418 0.005391
0.38547 6.72381 12.34881 -0.456312 0.322873 -1.605492
0.68141 2.18511 18.64311 0.016837 -0.029358 0.136746
6.53042 7.73288 12.04996 0.468619 -0.288124 0.296986
4.28664 7.13541 18.64311 0.016837 -0.029358 0.136746
2.92519 2.78258 12.04996 0.468619 -0.288124 0.296986
3.18345 9.17312 19.40364 -0.002198 -0.019724 0.153384
4.03060 0.75340 11.27865 0.006999 0.414628 0.494214
6.78868 4.22282 19.40364 -0.002198 -0.019724 0.153384
0.42537 5.70369 11.27865 0.006999 0.414628 0.494214
3.54145 8.76929 17.02273 0.025855 0.126889 -0.100369
3.67347 1.12733 13.66933 -0.000399 -0.352665 1.307324
7.14669 3.81899 17.02273 0.025855 0.126889 -0.100369
0.06823 6.07763 13.66933 -0.000399 -0.352665 1.307324
1.89819 7.46215 18.23726 -0.005164 -0.078193 0.152991
5.31508 2.45511 12.46706 0.061694 0.065738 0.419279
5.50342 2.51185 18.23726 -0.005164 -0.078193 0.152991
1.70985 7.40541 12.46706 0.061694 0.065738 0.419279
1.58847 0.70781 16.38946 0.083812 0.029982 0.519485
5.62200 9.19278 14.20054 0.058329 0.087903 0.670648
5.19370 5.65810 16.38946 0.083812 0.029982 0.519485
2.01677 4.24249 14.20054 0.058329 0.087903 0.670648
2.37590 5.00233 16.95806 -0.110373 0.072937 0.534502
4.83457 4.89826 13.63194 -0.103671 -0.023539 0.629227
5.98113 0.05203 16.95806 -0.110373 0.072937 0.534502
1.22934 9.84856 13.63194 -0.103671 -0.023539 0.629227
0.40072 7.92713 15.79183 0.218344 0.170697 0.935195
6.80975 1.97346 14.79817 0.081757 0.046155 0.877800
4.00595 2.97683 15.79183 0.218344 0.170697 0.935195
3.20452 6.92376 14.79817 0.081757 0.046155 0.877800
1.07242 0.33377 20.51850 -0.103678 -0.068921 -0.022784
1.07126 7.61986 22.04225 0.001917 0.100163 -0.083707
4.67765 5.28406 20.51850 -0.103678 -0.068921 -0.022784
4.67650 2.66956 22.04225 0.001917 0.100163 -0.083707
1.71069 5.24049 20.56476 -0.004848 0.063948 0.010529
1.80196 2.59401 22.06963 -0.030556 0.027032 -0.021996
5.31592 0.29019 20.56476 -0.004848 0.063948 0.010529
5.40720 7.54430 22.06963 -0.030556 0.027032 -0.021996
3.18410 5.13153 22.99213 -0.004266 0.031576 0.065928
3.18697 2.77903 19.54249 0.016118 0.086862 0.021316
6.78933 0.18123 22.99213 -0.004266 0.031576 0.065928
6.79221 7.72932 19.54249 0.016118 0.086862 0.021316
1.35905 1.22616 17.19492 0.158023 -0.138759 -0.225348
5.85142 8.67443 13.39508 0.015297 -0.237811 -0.472563
4.96429 6.17645 17.19492 0.158023 -0.138759 -0.225348
2.24618 3.72414 13.39508 0.015297 -0.237811 -0.472563
2.33469 0.09726 16.61138 -0.178110 0.203488 -0.127273
4.87578 9.80333 13.97862 -0.106947 0.120398 -0.231131
5.93992 5.04756 16.61138 -0.178110 0.203488 -0.127273
1.27055 4.85303 13.97862 -0.106947 0.120398 -0.231131
1.51617 4.51888 16.87672 0.162905 0.085309 -0.145780
5.69430 5.38171 13.71328 0.111229 0.117741 -0.265854
5.12141 9.46917 16.87672 0.162905 0.085309 -0.145780
2.08906 0.43142 13.71328 0.111229 0.117741 -0.265854
2.18513 5.81929 17.47167 -0.024100 -0.124970 -0.181082
5.02534 4.08130 13.11833 0.008273 -0.116370 -0.271514
5.79037 0.86900 17.47167 -0.024100 -0.124970 -0.181082
1.42010 9.03159 13.11833 0.008273 -0.116370 -0.271514
0.98930 7.66266 16.53308 -0.209065 0.024731 -0.498376
6.22117 2.23793 14.05692 -0.114767 0.049225 -0.572062
4.59454 2.71236 16.53308 -0.209065 0.024731 -0.498376
2.61593 7.18823 14.05692 -0.114767 0.049225 -0.572062
0.26598 7.16896 15.18459 -0.033328 -0.356659 -0.624602
6.94449 2.73163 15.40541 -0.021702 -0.176214 -0.504957
3.87121 2.21866 15.18459 -0.033328 -0.356659 -0.624602
3.33926 7.68193 15.40541 -0.021702 -0.176214 -0.504957
0.72081 0.94718 19.80571 0.065243 0.078005 -0.047920
0.68002 7.04970 22.74243 -0.106244 0.041526 0.049362
4.32605 5.89747 19.80571 0.065243 0.078005 -0.047920
4.28526 2.09941 22.74243 -0.106244 0.041526 0.049362
1.87700 9.79419 20.08161 -0.010408 0.084484 0.039438
1.88015 8.01502 22.44346 0.062356 0.019558 0.018391
5.48224 4.84390 20.08161 -0.010408 0.084484 0.039438
5.48539 3.06473 22.44346 0.062356 0.019558 0.018391
0.94118 4.93564 19.99540 -0.039089 0.079340 0.148976
0.97804 2.93442 22.48039 0.111919 0.018362 -0.006802
4.54641 -0.01466 19.99540 -0.039089 0.079340 0.148976
4.58327 7.88471 22.48039 0.111919 0.018362 -0.006802
1.54362 6.15186 20.89160 -0.071522 -0.150808 -0.151814
1.52592 1.79011 21.54927 0.122389 -0.084717 -0.073768
5.14886 1.20156 20.89160 -0.071522 -0.150808 -0.151814
5.13116 6.74041 21.54927 0.122389 -0.084717 -0.073768
2.39447 5.21230 23.56860 -0.097742 -0.058655 -0.015936
2.35357 2.68256 19.01108 0.184402 -0.036548 -0.019696
5.99971 0.26201 23.56860 -0.097742 -0.058655 -0.015936
5.95880 7.63285 19.01108 0.184402 -0.036548 -0.019696
0.34510 0.21690 23.60065 0.110835 -0.022236 -0.030262
0.38887 7.70587 18.95491 -0.201858 -0.028016 0.008306
3.95034 5.16720 23.60065 0.110835 -0.022236 -0.030262
3.99411 2.75558 18.95491 -0.201858 -0.028016 0.008306
-----------------------------------------------------------------------------------
total drift: 0.000741 -0.000459 -0.002895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6228592039 eV
energy without entropy= -500.5540207388 energy(sigma->0) = -500.58843997
d Force = 0.2381918E-01[ 0.160E-01, 0.316E-01] d Energy = 0.2381663E-01 0.255E-05
d Force = 0.2568258E+02[ 0.257E+02, 0.257E+02] d Ewald = 0.2568254E+02 0.345E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023817 1 .order -0.023819 -0.031593 -0.016045
(g-gl).g = 0.120E+00 g.g = 0.116E+00 gl.gl = 0.179E+00
g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho = 0.211E-03
gamma = 0.66838
trial = 0.27092
opt step = 0.55051 (harmonic = 0.55051) maximal distance =0.01962380
next E = -500.631141 (d E = -0.03210)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2506936E-02 (-0.5294345E+00)
number of electron 319.9999982 magnetization
augmentation part 24.2670588 magnetization
free energy = -0.495681108166E+03 energy without entropy= -0.495611963024E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2129164E-01 (-0.1252567E-01)
number of electron 319.9999982 magnetization
augmentation part 24.3752804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1142
0.1142
free energy = -0.495702399809E+03 energy without entropy= -0.495649281984E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7473070E-02 (-0.5343639E-03)
number of electron 319.9999982 magnetization
augmentation part 24.2162896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4227
0.7909 0.0545
free energy = -0.495694926738E+03 energy without entropy= -0.495627200682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5438958E-02 (-0.2886892E-03)
number of electron 319.9999982 magnetization
augmentation part 24.2765777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
1.8210 1.0771 0.0541
free energy = -0.495689487781E+03 energy without entropy= -0.495620896143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5991563E-03 (-0.4291965E-03)
number of electron 319.9999982 magnetization
augmentation part 24.2746734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7703
1.8698 1.0694 0.0541 0.0878
free energy = -0.495690086937E+03 energy without entropy= -0.495622066026E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.3605926E-03 (-0.1470117E-02)
number of electron 319.9999982 magnetization
augmentation part 24.2766251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
2.2793 0.9976 0.9976 0.0541 0.0463
free energy = -0.495689726344E+03 energy without entropy= -0.495621514597E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4366956E-03 (-0.2398229E-03)
number of electron 319.9999982 magnetization
augmentation part 24.2770880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8228
2.3854 1.0451 1.0451 0.3610 0.0541 0.0463
free energy = -0.495689289649E+03 energy without entropy= -0.495621086211E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.5038230E-04 (-0.3232644E-04)
number of electron 319.9999982 magnetization
augmentation part 24.2727141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
2.3986 1.0695 1.0695 0.8494 0.3170 0.0541 0.0463
free energy = -0.495689239266E+03 energy without entropy= -0.495620536764E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1927874E-06 (-0.3511304E-05)
number of electron 319.9999982 magnetization
augmentation part 24.2727141 magnetization
free energy = -0.495689239074E+03 energy without entropy= -0.495620423890E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5249 2 -41.5249 3 -44.7328 4 -44.7328 5 -99.9640
6 -96.3569 7 -99.9640 8 -96.3571 9 -79.7070 10 -76.1727
11 -79.7070 12 -76.1730 13 -79.7435 14 -76.0288 15 -79.7435
16 -76.0283 17 -79.3725 18 -76.5223 19 -79.3725 20 -76.5221
21 -79.6040 22 -76.3890 23 -79.6041 24 -76.3895 25 -78.7625
26 -76.9623 27 -78.7624 28 -76.9623 29 -78.8244 30 -76.6466
31 -78.8244 32 -76.6467 33 -78.2649 34 -77.6523 35 -78.2649
36 -77.6523 37 -80.5152 38 -81.8477 39 -80.5152 40 -81.8477
41 -80.3786 42 -81.0128 43 -80.3786 44 -81.0128 45 -81.6614
46 -80.0937 47 -81.6614 48 -80.0937 49 -42.5865 50 -40.2501
51 -42.5865 52 -40.2502 53 -42.3546 54 -40.3641 55 -42.3546
56 -40.3640 57 -42.3118 58 -40.0464 59 -42.3118 60 -40.0465
61 -42.6367 62 -40.1455 63 -42.6367 64 -40.1455 65 -42.2334
66 -40.8925 67 -42.2334 68 -40.8925 69 -41.5150 70 -41.5945
71 -41.5151 72 -41.5945 73 -43.5978 74 -45.2755 75 -43.5978
76 -45.2755 77 -43.3387 78 -45.2152 79 -43.3387 80 -45.2152
81 -43.3735 82 -44.8001 83 -43.3735 84 -44.8001 85 -44.1656
86 -44.1103 87 -44.1656 88 -44.1103 89 -45.2303 90 -43.4998
91 -45.2303 92 -43.4998 93 -45.2594 94 -43.3093 95 -45.2594
96 -43.3093
E-fermi : -2.2835 XC(G=0): -4.4553 alpha+bet : -3.1374
Fermi energy: -2.2835250585
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3657 2.00000
2 -28.3543 2.00000
3 -26.4358 2.00000
4 -26.3997 2.00000
5 -26.2392 2.00000
6 -26.2108 2.00000
7 -25.6173 2.00000
8 -25.6134 2.00000
9 -25.1592 2.00000
10 -25.0829 2.00000
11 -24.9339 2.00000
12 -24.9167 2.00000
13 -24.8633 2.00000
14 -24.8524 2.00000
15 -24.6960 2.00000
16 -24.6808 2.00000
17 -24.2385 2.00000
18 -24.2274 2.00000
19 -24.2005 2.00000
20 -24.1599 2.00000
21 -24.0941 2.00000
22 -24.0555 2.00000
23 -23.5070 2.00000
24 -23.4382 2.00000
25 -23.4067 2.00000
26 -23.3841 2.00000
27 -22.9048 2.00000
28 -22.8931 2.00000
29 -22.2832 2.00000
30 -22.2758 2.00000
31 -21.6813 2.00000
32 -21.6152 2.00000
33 -21.3954 2.00000
34 -21.3205 2.00000
35 -20.8284 2.00000
36 -20.7142 2.00000
37 -20.6174 2.00000
38 -20.6135 2.00000
39 -20.4277 2.00000
40 -20.4175 2.00000
41 -14.5892 2.00000
42 -14.3252 2.00000
43 -14.1739 2.00000
44 -14.1402 2.00000
45 -14.0233 2.00000
46 -14.0164 2.00000
47 -13.4410 2.00000
48 -13.4302 2.00000
49 -13.2869 2.00000
50 -13.2304 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289744
Edisp (eV): -4.94190
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77072.53117 77072.51920-83385.57748 -286.86635 1063.56395 395.69307
Hartree 81915.55059 82147.98073-76105.78611 -155.31856 496.70711 197.13339
E(xc) -1467.74442 -1469.76158 -1470.11814 -0.84371 3.26087 0.92232
Local ************************155219.14477 406.74299 -1406.31058 -534.08672
n-local -844.13586 -844.56616 -848.15466 0.84566 4.59800 1.18914
augment 207.44024 213.86110 214.35760 2.47015 -10.44509 -4.06218
Kinetic 6067.15054 6159.55672 6166.78061 33.59959 -153.41119 -56.98490
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.74241 -6.96192 -6.25402 0.05368 0.15748 0.01872
-------------------------------------------------------------------------------------
Total -1.22715 -1.14627 -2.86879 0.68344 -1.87944 -0.17717
in kB -1.05928 -0.98946 -2.47635 0.58995 -1.62234 -0.15293
external pressure = -1.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.379E+02 0.833E+01 -.754E+02 -.433E+02 -.105E+02 0.715E+02 0.541E+01 0.228E+01 0.414E+01 -.464E-03 0.112E-03 -.135E-01
0.714E+02 -.309E+02 -.209E+03 -.781E+02 0.338E+02 0.212E+03 0.670E+01 -.288E+01 -.344E+01 0.893E-05 0.351E-04 -.401E-02
0.379E+02 0.833E+01 -.754E+02 -.433E+02 -.105E+02 0.715E+02 0.541E+01 0.228E+01 0.414E+01 -.458E-03 0.535E-04 -.135E-01
0.714E+02 -.309E+02 -.209E+03 -.781E+02 0.338E+02 0.212E+03 0.670E+01 -.288E+01 -.344E+01 0.971E-05 0.299E-04 -.402E-02
0.108E+02 -.612E+02 -.154E+03 -.122E+02 0.689E+02 0.156E+03 0.124E+01 -.764E+01 -.270E+01 -.226E-03 -.501E-03 -.128E-01
0.148E+02 0.493E+02 -.128E+03 -.165E+02 -.554E+02 0.124E+03 0.193E+01 0.610E+01 0.397E+01 0.153E-03 -.679E-03 -.979E-02
0.108E+02 -.612E+02 -.154E+03 -.122E+02 0.689E+02 0.156E+03 0.124E+01 -.764E+01 -.270E+01 -.220E-03 -.517E-03 -.127E-01
0.148E+02 0.493E+02 -.128E+03 -.165E+02 -.554E+02 0.124E+03 0.193E+01 0.610E+01 0.397E+01 0.156E-03 -.675E-03 -.982E-02
0.684E+02 -.798E+01 -.227E+03 -.749E+02 0.856E+01 0.231E+03 0.652E+01 -.638E+00 -.459E+01 -.878E-03 -.716E-03 0.249E-02
0.390E+02 0.470E+01 -.283E+02 -.455E+02 -.553E+01 0.241E+02 0.662E+01 0.776E+00 0.404E+01 0.154E-03 -.358E-03 -.142E-01
0.684E+02 -.798E+01 -.227E+03 -.749E+02 0.856E+01 0.231E+03 0.652E+01 -.638E+00 -.459E+01 -.876E-03 -.721E-03 0.249E-02
0.390E+02 0.470E+01 -.283E+02 -.455E+02 -.553E+01 0.241E+02 0.662E+01 0.776E+00 0.404E+01 0.173E-03 -.402E-03 -.144E-01
-.669E+02 -.515E+01 -.230E+03 0.734E+02 0.545E+01 0.234E+03 -.643E+01 -.306E+00 -.491E+01 0.157E-02 0.949E-04 0.259E-02
-.358E+02 0.166E+01 -.284E+02 0.417E+02 -.188E+01 0.241E+02 -.615E+01 0.184E+00 0.429E+01 -.189E-03 -.457E-03 -.146E-01
-.669E+02 -.515E+01 -.230E+03 0.734E+02 0.545E+01 0.234E+03 -.643E+01 -.306E+00 -.491E+01 0.157E-02 0.100E-03 0.259E-02
-.358E+02 0.166E+01 -.284E+02 0.417E+02 -.188E+01 0.241E+02 -.615E+01 0.184E+00 0.429E+01 -.183E-03 -.406E-03 -.145E-01
-----------------------------------------------------------------------------------------------
0.643E+02 -.237E+02 -.123E+03 0.526E-12 -.928E-12 -.394E-11 -.643E+02 0.237E+02 0.126E+03 -.303E-01 -.574E-01 -.299E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.069318 -0.027213 -1.314741
3.60523 4.95029 15.29500 -0.069318 -0.027213 -1.314741
6.77114 8.94684 21.14888 -0.029083 -0.121537 0.052422
3.16590 3.99654 21.14888 -0.029083 -0.121537 0.052422
3.21911 8.13995 18.32269 0.003014 0.014258 -0.071440
3.99071 1.77351 12.34881 -0.458055 0.326819 -1.612436
6.82435 3.18965 18.32269 0.003014 0.014258 -0.071440
0.38547 6.72381 12.34881 -0.458055 0.326819 -1.612436
0.68299 2.18530 18.65235 -0.056710 0.028072 0.097046
6.53042 7.73288 12.04996 0.465252 -0.285137 0.298143
4.28822 7.13559 18.65235 -0.056710 0.028072 0.097046
2.92519 2.78258 12.04996 0.465252 -0.285137 0.298143
3.18417 9.17623 19.41289 -0.021445 -0.091787 0.080807
4.03060 0.75340 11.27865 0.007628 0.409387 0.488948
6.78940 4.22594 19.41289 -0.021445 -0.091787 0.080807
0.42537 5.70369 11.27865 0.007628 0.409387 0.488948
3.54153 8.77071 17.02920 -0.008890 0.059256 0.015483
3.67347 1.12733 13.66933 -0.001051 -0.355227 1.320283
7.14676 3.82041 17.02920 -0.008890 0.059256 0.015483
0.06823 6.07763 13.66933 -0.001051 -0.355227 1.320283
1.89749 7.46190 18.24722 0.052158 -0.058131 0.139132
5.31508 2.45511 12.46706 0.067101 0.067790 0.423337
5.50273 2.51161 18.24722 0.052158 -0.058131 0.139132
1.70985 7.40541 12.46706 0.067101 0.067790 0.423337
1.58847 0.70781 16.38946 0.078145 0.037537 0.525357
5.62200 9.19278 14.20054 0.058900 0.088095 0.676179
5.19370 5.65810 16.38946 0.078145 0.037537 0.525357
2.01677 4.24249 14.20054 0.058900 0.088095 0.676179
2.37590 5.00233 16.95806 -0.108977 0.085551 0.533108
4.83457 4.89826 13.63194 -0.105061 -0.022792 0.634219
5.98113 0.05203 16.95806 -0.108977 0.085551 0.533108
1.22934 9.84856 13.63194 -0.105061 -0.022792 0.634219
0.40072 7.92713 15.79183 0.225189 0.172163 0.949103
6.80975 1.97346 14.79817 0.084335 0.049632 0.887571
4.00595 2.97683 15.79183 0.225189 0.172163 0.949103
3.20452 6.92376 14.79817 0.084335 0.049632 0.887571
1.06937 0.33300 20.51808 0.001781 -0.023992 -0.212294
1.06970 7.62206 22.03982 0.141393 0.116496 0.108955
4.67461 5.28329 20.51808 0.001781 -0.023992 -0.212294
4.67493 2.67177 22.03982 0.141393 0.116496 0.108955
1.70426 5.24000 20.56643 0.078274 -0.136506 -0.038635
1.80497 2.59227 22.07170 -0.000274 -0.079366 -0.115964
5.30950 0.28971 20.56643 0.078274 -0.136506 -0.038635
5.41020 7.54256 22.07170 -0.000274 -0.079366 -0.115964
3.18400 5.13353 22.99303 -0.005237 0.040161 0.166317
3.18645 2.77599 19.53700 0.092301 0.130810 0.166391
6.78924 0.18323 22.99303 -0.005237 0.040161 0.166317
6.79169 7.72629 19.53700 0.092301 0.130810 0.166391
1.35905 1.22616 17.19492 0.162976 -0.143373 -0.228454
5.85142 8.67443 13.39508 0.016692 -0.240103 -0.476018
4.96429 6.17645 17.19492 0.162976 -0.143373 -0.228454
2.24618 3.72414 13.39508 0.016692 -0.240103 -0.476018
2.33469 0.09726 16.61138 -0.176636 0.202031 -0.120137
4.87578 9.80333 13.97862 -0.108829 0.122588 -0.232870
5.93992 5.04756 16.61138 -0.176636 0.202031 -0.120137
1.27055 4.85303 13.97862 -0.108829 0.122588 -0.232870
1.51617 4.51888 16.87672 0.161388 0.084587 -0.139512
5.69430 5.38171 13.71328 0.113150 0.118901 -0.267489
5.12141 9.46917 16.87672 0.161388 0.084587 -0.139512
2.08906 0.43142 13.71328 0.113150 0.118901 -0.267489
2.18513 5.81929 17.47167 -0.023312 -0.133792 -0.180434
5.02534 4.08130 13.11833 0.008232 -0.118361 -0.273541
5.79037 0.86900 17.47167 -0.023312 -0.133792 -0.180434
1.42010 9.03159 13.11833 0.008232 -0.118361 -0.273541
0.98930 7.66266 16.53308 -0.213655 0.025373 -0.505357
6.22117 2.23793 14.05692 -0.117855 0.050725 -0.577566
4.59454 2.71236 16.53308 -0.213655 0.025373 -0.505357
2.61593 7.18823 14.05692 -0.117855 0.050725 -0.577566
0.26598 7.16896 15.18459 -0.033212 -0.361932 -0.630514
6.94449 2.73163 15.40541 -0.021883 -0.177944 -0.506588
3.87121 2.21866 15.18459 -0.033212 -0.361932 -0.630514
3.33926 7.68193 15.40541 -0.021883 -0.177944 -0.506588
0.72301 0.95263 19.80123 0.092746 -0.017819 0.074790
0.67717 7.05551 22.74550 -0.081224 0.083179 -0.037793
4.32824 5.90292 19.80123 0.092746 -0.017819 0.074790
4.28240 2.10521 22.74550 -0.081224 0.083179 -0.037793
1.88081 9.79502 20.07866 -0.145245 0.138701 0.131523
1.88349 8.01412 22.44623 -0.095534 -0.041501 -0.082450
5.48605 4.84472 20.07866 -0.145245 0.138701 0.131523
5.48873 3.06382 22.44623 -0.095534 -0.041501 -0.082450
0.93699 4.93524 19.99333 -0.033811 0.085963 0.169720
0.98080 2.93168 22.47818 0.042407 0.057703 0.035489
4.54223 -0.01505 19.99333 -0.033811 0.085963 0.169720
4.58604 7.88198 22.47818 0.042407 0.057703 0.035489
1.54288 6.15053 20.88480 -0.108598 0.023798 -0.087105
1.52635 1.78983 21.54553 0.157915 -0.025276 -0.025992
5.14811 1.20024 20.88480 -0.108598 0.023798 -0.087105
5.13158 6.74012 21.54553 0.157915 -0.025276 -0.025992
2.39352 5.20983 23.57203 -0.033921 -0.062881 -0.063307
2.35455 2.68076 19.00904 0.096108 -0.042986 -0.086902
5.99875 0.25953 23.57203 -0.033921 -0.062881 -0.063307
5.95979 7.63105 19.00904 0.096108 -0.042986 -0.086902
0.34651 0.21631 23.60288 0.045536 -0.024458 -0.082749
0.38904 7.70530 18.95163 -0.194808 -0.027460 -0.004035
3.95174 5.16661 23.60288 0.045536 -0.024458 -0.082749
3.99428 2.75501 18.95163 -0.194808 -0.027460 -0.004035
-----------------------------------------------------------------------------------
total drift: -0.000499 -0.001170 -0.004638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6311350146 eV
energy without entropy= -500.5623198306 energy(sigma->0) = -500.59672742
d Force = 0.8316666E-02[ 0.745E-04, 0.166E-01] d Energy = 0.8275811E-02 0.409E-04
d Force = 0.2650401E+02[ 0.265E+02, 0.265E+02] d Ewald = 0.2650397E+02 0.406E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1240211E-01 (-0.2583765E+00)
number of electron 319.9999981 magnetization
augmentation part 24.2807633 magnetization
free energy = -0.495701641376E+03 energy without entropy= -0.495633264195E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1047412E-01 (-0.5567307E-02)
number of electron 319.9999981 magnetization
augmentation part 24.2122841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1327
0.1327
free energy = -0.495712115494E+03 energy without entropy= -0.495644924614E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3301295E-02 (-0.3961622E-02)
number of electron 319.9999981 magnetization
augmentation part 24.3250181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4066
0.7584 0.0549
free energy = -0.495708814198E+03 energy without entropy= -0.495645279450E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2901499E-02 (-0.1625863E-03)
number of electron 319.9999981 magnetization
augmentation part 24.2715914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4009
0.0546 0.5741 0.5741
free energy = -0.495705912700E+03 energy without entropy= -0.495637194040E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.3140946E-02 (-0.1458331E-02)
number of electron 319.9999981 magnetization
augmentation part 24.2680340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
1.7161 1.1192 0.0547 0.0468
free energy = -0.495709053646E+03 energy without entropy= -0.495642646824E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3068213E-02 (-0.7833575E-03)
number of electron 319.9999981 magnetization
augmentation part 24.2910262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
2.1242 1.0489 0.5770 0.0544 0.0465
free energy = -0.495705985433E+03 energy without entropy= -0.495638539427E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2605188E-03 (-0.5444509E-04)
number of electron 319.9999981 magnetization
augmentation part 24.2783888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
2.3204 0.9708 0.9708 0.3466 0.0544 0.0465
free energy = -0.495705724914E+03 energy without entropy= -0.495637471411E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1656721E-05 (-0.2791134E-04)
number of electron 319.9999981 magnetization
augmentation part 24.2709711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
2.3982 1.1054 1.1054 0.6364 0.3189 0.0544 0.0465
free energy = -0.495705726570E+03 energy without entropy= -0.495636897563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2334483E-04 (-0.3766793E-05)
number of electron 319.9999981 magnetization
augmentation part 24.2744914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
2.4221 1.2098 1.2098 0.6494 0.6494 0.3191 0.0544 0.0465
free energy = -0.495705703226E+03 energy without entropy= -0.495637068494E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1616911E-05 (-0.9885557E-06)
number of electron 319.9999981 magnetization
augmentation part 24.2744914 magnetization
free energy = -0.495705701609E+03 energy without entropy= -0.495637137329E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5335 2 -41.5334 3 -44.7337 4 -44.7337 5 -99.9678
6 -96.3536 7 -99.9678 8 -96.3536 9 -79.7068 10 -76.1679
11 -79.7068 12 -76.1676 13 -79.7301 14 -76.0238 15 -79.7301
16 -76.0241 17 -79.3895 18 -76.5221 19 -79.3895 20 -76.5224
21 -79.6084 22 -76.3864 23 -79.6084 24 -76.3859 25 -78.7766
26 -76.9660 27 -78.7766 28 -76.9659 29 -78.8341 30 -76.6490
31 -78.8341 32 -76.6490 33 -78.2787 34 -77.6620 35 -78.2786
36 -77.6620 37 -80.4993 38 -81.8483 39 -80.4993 40 -81.8483
41 -80.3686 42 -81.0186 43 -80.3686 44 -81.0186 45 -81.6581
46 -80.0943 47 -81.6581 48 -80.0943 49 -42.6012 50 -40.2519
51 -42.6012 52 -40.2518 53 -42.3682 54 -40.3669 55 -42.3682
56 -40.3669 57 -42.3228 58 -40.0484 59 -42.3228 60 -40.0484
61 -42.6462 62 -40.1465 63 -42.6462 64 -40.1465 65 -42.2492
66 -40.8991 67 -42.2492 68 -40.8991 69 -41.5253 70 -41.6063
71 -41.5253 72 -41.6063 73 -43.5896 74 -45.2590 75 -43.5896
76 -45.2590 77 -43.3421 78 -45.2467 79 -43.3421 80 -45.2467
81 -43.3726 82 -44.8034 83 -43.3726 84 -44.8034 85 -44.1563
86 -44.1207 87 -44.1563 88 -44.1207 89 -45.2380 90 -43.4927
91 -45.2380 92 -43.4927 93 -45.2663 94 -43.3351 95 -45.2663
96 -43.3351
E-fermi : -2.2794 XC(G=0): -4.4497 alpha+bet : -3.1374
Fermi energy: -2.2793794936
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3572 2.00000
2 -28.3457 2.00000
3 -26.4404 2.00000
4 -26.4053 2.00000
5 -26.2397 2.00000
6 -26.2123 2.00000
7 -25.6228 2.00000
8 -25.6189 2.00000
9 -25.1571 2.00000
10 -25.0816 2.00000
11 -24.9318 2.00000
12 -24.9152 2.00000
13 -24.8603 2.00000
14 -24.8493 2.00000
15 -24.7062 2.00000
16 -24.6902 2.00000
17 -24.2425 2.00000
18 -24.2255 2.00000
19 -24.2024 2.00000
20 -24.1498 2.00000
21 -24.0958 2.00000
22 -24.0371 2.00000
23 -23.5161 2.00000
24 -23.4483 2.00000
25 -23.4194 2.00000
26 -23.3972 2.00000
27 -22.9180 2.00000
28 -22.9062 2.00000
29 -22.2925 2.00000
30 -22.2852 2.00000
31 -21.6841 2.00000
32 -21.6184 2.00000
33 -21.3973 2.00000
34 -21.3226 2.00000
35 -20.8272 2.00000
36 -20.7133 2.00000
37 -20.6142 2.00000
38 -20.6103 2.00000
39 -20.4232 2.00000
40 -20.4131 2.00000
41 -14.5977 2.00000
42 -14.3289 2.00000
43 -14.1831 2.00000
44 -14.1468 2.00000
45 -14.0448 2.00000
46 -14.0346 2.00000
47 -13.4514 2.00000
48 -13.4419 2.00000
49 -13.2794 2.00000
50 -13.2163 2.00000
51 -13.1974 2.00000
52 -13.1286 2.00000
53 -12.8891 2.00000
54 -12.7066 2.00000
55 -12.1365 2.00000
56 -12.0117 2.00000
57 -11.7836 2.00000
58 -11.6972 2.00000
59 -11.6538 2.00000
60 -11.6129 2.00000
61 -11.5468 2.00000
62 -11.4546 2.00000
63 -11.3347 2.00000
64 -11.3087 2.00000
65 -11.0921 2.00000
66 -11.0732 2.00000
67 -11.0417 2.00000
68 -10.9231 2.00000
69 -10.8302 2.00000
70 -10.6397 2.00000
71 -10.5562 2.00000
72 -10.5376 2.00000
73 -10.4115 2.00000
74 -10.3916 2.00000
75 -10.2939 2.00000
76 -10.1929 2.00000
77 -10.1634 2.00000
78 -9.9863 2.00000
79 -9.9293 2.00000
80 -9.8499 2.00000
81 -9.7120 2.00000
82 -9.6294 2.00000
83 -9.4499 2.00000
84 -9.4315 2.00000
85 -9.4021 2.00000
86 -9.0803 2.00000
87 -9.0314 2.00000
88 -8.9839 2.00000
89 -8.8780 2.00000
90 -8.8393 2.00000
91 -8.7589 2.00000
92 -8.3990 2.00000
93 -8.3768 2.00000
94 -8.2493 2.00000
95 -8.2480 2.00000
96 -8.1616 2.00000
97 -8.1548 2.00000
98 -8.1456 2.00000
99 -8.0880 2.00000
100 -8.0689 2.00000
101 -8.0073 2.00000
102 -7.9709 2.00000
103 -7.9706 2.00000
104 -7.8604 2.00000
105 -7.8192 2.00000
106 -7.7749 2.00000
107 -7.7724 2.00000
108 -7.7576 2.00000
109 -7.7216 2.00000
110 -7.6316 2.00000
111 -7.5162 2.00000
112 -7.4584 2.00000
113 -7.3363 2.00000
114 -7.3239 2.00000
115 -7.2974 2.00000
116 -7.2673 2.00000
117 -7.2219 2.00000
118 -7.2178 2.00000
119 -7.1479 2.00000
120 -7.0493 2.00000
121 -7.0075 2.00000
122 -6.9771 2.00000
123 -6.5687 2.00000
124 -6.4306 2.00000
125 -6.3236 2.00000
126 -6.2133 2.00000
127 -6.1203 2.00000
128 -6.0550 2.00000
129 -5.9566 2.00000
130 -5.9532 2.00000
131 -5.8903 2.00000
132 -5.8672 2.00000
133 -5.8203 2.00000
134 -5.7936 2.00000
135 -5.7026 2.00000
136 -5.6789 2.00000
137 -5.3099 2.00000
138 -5.0863 2.00000
139 -4.7541 2.00000
140 -4.7488 2.00000
141 -4.6940 2.00000
142 -4.6510 2.00000
143 -4.4524 2.00000
144 -4.4333 2.00000
145 -4.3207 2.00000
146 -4.3026 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
3.009 9.686 0.000 0.005 0.000 0.000 0.012 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289750
Edisp (eV): -4.94075
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77061.88156 77054.80666-83373.92871 -285.11548 1057.42770 394.62657
Hartree 81902.92453 82132.61138-76093.03182 -154.64325 494.42813 196.62798
E(xc) -1467.76392 -1469.79460 -1470.16194 -0.84269 3.24074 0.92152
Local ************************155194.59360 404.47306 -1398.63041 -532.65532
n-local -844.42336 -844.78175 -848.36530 0.91062 4.51037 1.17937
augment 207.44930 213.89802 214.38906 2.46163 -10.40170 -4.05239
Kinetic 6067.21869 6159.96681 6167.13916 33.46848 -152.56137 -56.79241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.74370 -6.96549 -6.25863 0.05228 0.15644 0.01981
-------------------------------------------------------------------------------------
Total -0.53336 -1.04914 -2.88592 0.76466 -1.83009 -0.12486
in kB -0.46040 -0.90562 -2.49114 0.66005 -1.57974 -0.10778
external pressure = -1.29 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.358E+02 0.173E+01 -.277E+02 0.419E+02 -.196E+01 0.233E+02 -.619E+01 0.194E+00 0.436E+01 -.394E-04 -.869E-04 -.173E-02
-----------------------------------------------------------------------------------------------
0.636E+02 -.245E+02 -.125E+03 -.156E-12 -.185E-12 -.304E-11 -.636E+02 0.245E+02 0.125E+03 0.624E-02 0.893E-03 -.145E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.070812 -0.027030 -1.320176
3.60523 4.95029 15.29500 -0.070812 -0.027030 -1.320176
6.77161 8.94514 21.15105 -0.031438 -0.092270 0.026230
3.16638 3.99485 21.15105 -0.031438 -0.092270 0.026230
3.21878 8.14041 18.32653 0.021087 0.038464 0.022171
3.99071 1.77351 12.34881 -0.460171 0.324989 -1.634115
6.82402 3.19011 18.32653 0.021087 0.038464 0.022171
0.38547 6.72381 12.34881 -0.460171 0.324989 -1.634115
0.68297 2.18584 18.65900 -0.063110 0.054663 0.040810
6.53042 7.73288 12.04996 0.468733 -0.287902 0.303980
4.28821 7.13614 18.65900 -0.063110 0.054663 0.040810
2.92519 2.78258 12.04996 0.468733 -0.287902 0.303980
3.18423 9.17651 19.41929 -0.023894 -0.128765 0.006598
4.03060 0.75340 11.27865 0.007308 0.417576 0.501641
6.78946 4.22622 19.41929 -0.023894 -0.128765 0.006598
0.42537 5.70369 11.27865 0.007308 0.417576 0.501641
3.54143 8.77243 17.03302 -0.025103 0.026959 0.044098
3.67347 1.12733 13.66933 -0.001073 -0.357031 1.329436
7.14667 3.82214 17.03302 -0.025103 0.026959 0.044098
0.06823 6.07763 13.66933 -0.001073 -0.357031 1.329436
1.89793 7.46085 18.25494 0.069078 -0.050808 0.091735
5.31508 2.45511 12.46706 0.067224 0.068104 0.429425
5.50317 2.51055 18.25494 0.069078 -0.050808 0.091735
1.70985 7.40541 12.46706 0.067224 0.068104 0.429425
1.58847 0.70781 16.38946 0.075393 0.042428 0.528344
5.62200 9.19278 14.20054 0.059260 0.088278 0.680306
5.19370 5.65810 16.38946 0.075393 0.042428 0.528344
2.01677 4.24249 14.20054 0.059260 0.088278 0.680306
2.37590 5.00233 16.95806 -0.109694 0.089320 0.529550
4.83457 4.89826 13.63194 -0.106075 -0.021861 0.638073
5.98113 0.05203 16.95806 -0.109694 0.089320 0.529550
1.22934 9.84856 13.63194 -0.106075 -0.021861 0.638073
0.40072 7.92713 15.79183 0.229386 0.173533 0.959272
6.80975 1.97346 14.79817 0.086625 0.052008 0.895320
4.00595 2.97683 15.79183 0.229386 0.173533 0.959272
3.20452 6.92376 14.79817 0.086625 0.052008 0.895320
1.06771 0.33219 20.51450 -0.026476 -0.009248 -0.133654
1.07106 7.62512 22.04019 0.030104 0.040334 0.117911
4.67295 5.28249 20.51450 -0.026476 -0.009248 -0.133654
4.67630 2.67482 22.04019 0.030104 0.040334 0.117911
1.70193 5.23758 20.56675 0.111985 -0.085316 0.006849
1.80663 2.59005 22.07103 0.016059 -0.048797 -0.096236
5.30717 0.28729 20.56675 0.111985 -0.085316 0.006849
5.41186 7.54034 22.07103 0.016059 -0.048797 -0.096236
3.18387 5.13527 22.99615 -0.002958 0.024113 0.083728
3.18762 2.77638 19.53658 -0.011011 0.116939 0.172621
6.78910 0.18497 22.99615 -0.002958 0.024113 0.083728
6.79286 7.72667 19.53658 -0.011011 0.116939 0.172621
1.35905 1.22616 17.19492 0.164146 -0.146010 -0.226706
5.85142 8.67443 13.39508 0.018383 -0.242163 -0.479352
4.96429 6.17645 17.19492 0.164146 -0.146010 -0.226706
2.24618 3.72414 13.39508 0.018383 -0.242163 -0.479352
2.33469 0.09726 16.61138 -0.177450 0.203100 -0.116370
4.87578 9.80333 13.97862 -0.110136 0.124095 -0.234186
5.93992 5.04756 16.61138 -0.177450 0.203100 -0.116370
1.27055 4.85303 13.97862 -0.110136 0.124095 -0.234186
1.51617 4.51888 16.87672 0.164086 0.086754 -0.136216
5.69430 5.38171 13.71328 0.114224 0.119557 -0.268848
5.12141 9.46917 16.87672 0.164086 0.086754 -0.136216
2.08906 0.43142 13.71328 0.114224 0.119557 -0.268848
2.18513 5.81929 17.47167 -0.022608 -0.136205 -0.176328
5.02534 4.08130 13.11833 0.008208 -0.120812 -0.275226
5.79037 0.86900 17.47167 -0.022608 -0.136205 -0.176328
1.42010 9.03159 13.11833 0.008208 -0.120812 -0.275226
0.98930 7.66266 16.53308 -0.215579 0.024690 -0.507554
6.22117 2.23793 14.05692 -0.120529 0.051997 -0.582266
4.59454 2.71236 16.53308 -0.215579 0.024690 -0.507554
2.61593 7.18823 14.05692 -0.120529 0.051997 -0.582266
0.26598 7.16896 15.18459 -0.033142 -0.365855 -0.635164
6.94449 2.73163 15.40541 -0.022081 -0.179190 -0.509583
3.87121 2.21866 15.18459 -0.033142 -0.365855 -0.635164
3.33926 7.68193 15.40541 -0.022081 -0.179190 -0.509583
0.72569 0.95537 19.79993 0.063240 -0.004189 0.050700
0.67431 7.06004 22.74660 -0.052167 0.111796 -0.083083
4.33092 5.90566 19.79993 0.063240 -0.004189 0.050700
4.27954 2.10974 22.74660 -0.052167 0.111796 -0.083083
1.88064 9.79766 20.07910 -0.105455 0.100071 0.105066
1.88383 8.01296 22.44646 -0.016331 -0.000766 -0.047220
5.48587 4.84737 20.07910 -0.105455 0.100071 0.105066
5.48907 3.06267 22.44646 -0.016331 -0.000766 -0.047220
0.93414 4.93638 19.99487 -0.064686 0.039968 0.134636
0.98300 2.93108 22.47752 0.046223 0.044673 0.025944
4.53938 -0.01391 19.99487 -0.064686 0.039968 0.134636
4.58824 7.88137 22.47752 0.046223 0.044673 0.025944
1.54075 6.15017 20.87967 -0.084105 0.013451 -0.078185
1.52907 1.78927 21.54305 0.136150 -0.045578 -0.033913
5.14598 1.19988 20.87967 -0.084105 0.013451 -0.078185
5.13431 6.73957 21.54305 0.136150 -0.045578 -0.033913
2.39246 5.20747 23.57293 -0.041642 -0.057060 -0.027153
2.35661 2.67908 19.00653 0.097496 -0.032519 -0.047617
5.99769 0.25717 23.57293 -0.041642 -0.057060 -0.027153
5.96185 7.62938 19.00653 0.097496 -0.032519 -0.047617
0.34801 0.21560 23.60282 0.050252 -0.019453 -0.046624
0.38606 7.70456 18.94974 -0.106925 -0.019032 -0.028665
3.95324 5.16589 23.60282 0.050252 -0.019453 -0.046624
3.99130 2.75426 18.94974 -0.106925 -0.019032 -0.028665
-----------------------------------------------------------------------------------
total drift: -0.001068 0.001057 0.000274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6464513984 eV
energy without entropy= -500.5778871186 energy(sigma->0) = -500.61216926
d Force = 0.1532990E-01[ 0.126E-01, 0.181E-01] d Energy = 0.1531638E-01 0.135E-04
d Force = 0.1671340E+02[ 0.167E+02, 0.167E+02] d Ewald = 0.1671336E+02 0.355E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015316 1 .order -0.015330 -0.018084 -0.012576
(g-gl).g = 0.552E-01 g.g = 0.552E-01 gl.gl = 0.116E+00
g(Force) = 0.552E-01 g(Stress)= 0.000E+00 ortho = 0.267E-03
gamma = 0.47389
trial = 0.32684
opt step = 1.07298 (harmonic = 1.07298) maximal distance =0.02532729
next E = -500.660819 (d E = -0.02968)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3441335E-02 (-0.1346833E+01)
number of electron 319.9999983 magnetization
augmentation part 24.2916889 magnetization
free energy = -0.495702261891E+03 energy without entropy= -0.495634333685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4333059E-01 (-0.2590414E-01)
number of electron 319.9999983 magnetization
augmentation part 24.1868574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2130
0.2130
free energy = -0.495745592478E+03 energy without entropy= -0.495684155091E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1165017E-02 (-0.1743668E-01)
number of electron 319.9999983 magnetization
augmentation part 24.4119620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4023
0.7391 0.0656
free energy = -0.495746757495E+03 energy without entropy= -0.495703281127E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2300075E-01 (-0.3473909E-03)
number of electron 319.9999983 magnetization
augmentation part 24.2571200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
1.3283 1.3283 0.0640
free energy = -0.495723756745E+03 energy without entropy= -0.495654582118E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6295635E-02 (-0.2928400E-02)
number of electron 319.9999983 magnetization
augmentation part 24.3602923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
2.1089 1.0677 0.6430 0.0637
free energy = -0.495730052380E+03 energy without entropy= -0.495673136724E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7541540E-02 (-0.2314579E-03)
number of electron 319.9999983 magnetization
augmentation part 24.2788259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
2.1916 1.0298 0.7127 0.0637 0.3419
free energy = -0.495722510840E+03 energy without entropy= -0.495654417940E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1490034E-02 (-0.7156293E-03)
number of electron 319.9999983 magnetization
augmentation part 24.2723656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
2.2719 0.9295 0.9295 0.5018 0.0637 0.0476
free energy = -0.495724000874E+03 energy without entropy= -0.495656523177E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.1338596E-02 (-0.5918300E-03)
number of electron 319.9999983 magnetization
augmentation part 24.2709011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
2.4126 1.1340 1.1340 0.6576 0.3350 0.0637 0.0459
free energy = -0.495722662278E+03 energy without entropy= -0.495653839902E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1346431E-03 (-0.4725798E-04)
number of electron 319.9999983 magnetization
augmentation part 24.2818671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
2.4408 1.2332 1.2332 0.7839 0.7839 0.3216 0.0637 0.0459
free energy = -0.495722527635E+03 energy without entropy= -0.495654333255E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1808106E-04 (-0.1362420E-04)
number of electron 319.9999983 magnetization
augmentation part 24.2765045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
2.4745 1.3490 1.3490 0.8551 0.8551 0.5644 0.3192 0.0637 0.0459
free energy = -0.495722545716E+03 energy without entropy= -0.495654002090E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1858619E-04 (-0.3462091E-05)
number of electron 319.9999983 magnetization
augmentation part 24.2792019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9224
2.5752 1.8779 1.0876 1.0333 1.0333 0.7056 0.0637 0.4813 0.3202 0.0459
free energy = -0.495722527130E+03 energy without entropy= -0.495654181602E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.9925789E-06 (-0.2107742E-05)
number of electron 319.9999983 magnetization
augmentation part 24.2792019 magnetization
free energy = -0.495722526137E+03 energy without entropy= -0.495654274031E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5509 2 -41.5509 3 -44.7383 4 -44.7383 5 -99.9751
6 -96.3479 7 -99.9751 8 -96.3478 9 -79.7044 10 -76.1584
11 -79.7044 12 -76.1584 13 -79.6980 14 -76.0123 15 -79.6979
16 -76.0123 17 -79.4255 18 -76.5208 19 -79.4255 20 -76.5208
21 -79.6157 22 -76.3803 23 -79.6157 24 -76.3803 25 -78.8055
26 -76.9748 27 -78.8055 28 -76.9748 29 -78.8533 30 -76.6551
31 -78.8533 32 -76.6551 33 -78.3080 34 -77.6832 35 -78.3080
36 -77.6832 37 -80.4638 38 -81.8527 39 -80.4638 40 -81.8527
41 -80.3458 42 -81.0341 43 -80.3458 44 -81.0341 45 -81.6537
46 -80.0948 47 -81.6537 48 -80.0948 49 -42.6311 50 -40.2565
51 -42.6311 52 -40.2565 53 -42.3952 54 -40.3735 55 -42.3952
56 -40.3735 57 -42.3438 58 -40.0534 59 -42.3438 60 -40.0534
61 -42.6647 62 -40.1496 63 -42.6647 64 -40.1496 65 -42.2827
66 -40.9134 67 -42.2827 68 -40.9134 69 -41.5464 70 -41.6316
71 -41.5464 72 -41.6316 73 -43.5701 74 -45.2242 75 -43.5701
76 -45.2242 77 -43.3509 78 -45.3240 79 -43.3509 80 -45.3240
81 -43.3707 82 -44.8133 83 -43.3707 84 -44.8133 85 -44.1334
86 -44.1473 87 -44.1334 88 -44.1473 89 -45.2581 90 -43.4742
91 -45.2581 92 -43.4742 93 -45.2844 94 -43.3943 95 -45.2844
96 -43.3943
E-fermi : -2.2713 XC(G=0): -4.4449 alpha+bet : -3.1374
Fermi energy: -2.2712647560
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3357 2.00000
2 -28.3239 2.00000
3 -26.4541 2.00000
4 -26.4215 2.00000
5 -26.2431 2.00000
6 -26.2180 2.00000
7 -25.6378 2.00000
8 -25.6339 2.00000
9 -25.1526 2.00000
10 -25.0790 2.00000
11 -24.9269 2.00000
12 -24.9117 2.00000
13 -24.8545 2.00000
14 -24.8435 2.00000
15 -24.7284 2.00000
16 -24.7107 2.00000
17 -24.2554 2.00000
18 -24.2234 2.00000
19 -24.1981 2.00000
20 -24.1381 2.00000
21 -24.0786 2.00000
22 -23.9923 2.00000
23 -23.5333 2.00000
24 -23.4680 2.00000
25 -23.4446 2.00000
26 -23.4234 2.00000
27 -22.9457 2.00000
28 -22.9337 2.00000
29 -22.3125 2.00000
30 -22.3054 2.00000
31 -21.6911 2.00000
32 -21.6262 2.00000
33 -21.4023 2.00000
34 -21.3280 2.00000
35 -20.8248 2.00000
36 -20.7117 2.00000
37 -20.6080 2.00000
38 -20.6041 2.00000
39 -20.4141 2.00000
40 -20.4045 2.00000
41 -14.6157 2.00000
42 -14.3363 2.00000
43 -14.2082 2.00000
44 -14.1647 2.00000
45 -14.0960 2.00000
46 -14.0769 2.00000
47 -13.4776 2.00000
48 -13.4713 2.00000
49 -13.2657 2.00000
50 -13.2049 2.00000
51 -13.1845 2.00000
52 -13.1222 2.00000
53 -12.8670 2.00000
54 -12.7007 2.00000
55 -12.1556 2.00000
56 -12.0049 2.00000
57 -11.7933 2.00000
58 -11.7038 2.00000
59 -11.6559 2.00000
60 -11.6108 2.00000
61 -11.5317 2.00000
62 -11.4391 2.00000
63 -11.3339 2.00000
64 -11.3245 2.00000
65 -11.1117 2.00000
66 -11.0602 2.00000
67 -11.0524 2.00000
68 -10.9056 2.00000
69 -10.8287 2.00000
70 -10.6436 2.00000
71 -10.5683 2.00000
72 -10.5359 2.00000
73 -10.4043 2.00000
74 -10.4017 2.00000
75 -10.3076 2.00000
76 -10.1969 2.00000
77 -10.1732 2.00000
78 -9.9856 2.00000
79 -9.9303 2.00000
80 -9.8550 2.00000
81 -9.7024 2.00000
82 -9.6348 2.00000
83 -9.4781 2.00000
84 -9.4530 2.00000
85 -9.4087 2.00000
86 -9.0856 2.00000
87 -9.0465 2.00000
88 -8.9963 2.00000
89 -8.8876 2.00000
90 -8.8434 2.00000
91 -8.7731 2.00000
92 -8.4002 2.00000
93 -8.3770 2.00000
94 -8.2629 2.00000
95 -8.2467 2.00000
96 -8.1576 2.00000
97 -8.1556 2.00000
98 -8.1440 2.00000
99 -8.0877 2.00000
100 -8.0714 2.00000
101 -8.0073 2.00000
102 -7.9656 2.00000
103 -7.9571 2.00000
104 -7.8625 2.00000
105 -7.8079 2.00000
106 -7.7757 2.00000
107 -7.7675 2.00000
108 -7.7419 2.00000
109 -7.7185 2.00000
110 -7.6281 2.00000
111 -7.5199 2.00000
112 -7.4575 2.00000
113 -7.3537 2.00000
114 -7.3233 2.00000
115 -7.3001 2.00000
116 -7.2738 2.00000
117 -7.2167 2.00000
118 -7.2049 2.00000
119 -7.1454 2.00000
120 -7.0375 2.00000
121 -7.0197 2.00000
122 -6.9665 2.00000
123 -6.5770 2.00000
124 -6.4414 2.00000
125 -6.3306 2.00000
126 -6.2134 2.00000
127 -6.1091 2.00000
128 -6.0498 2.00000
129 -5.9723 2.00000
130 -5.9719 2.00000
131 -5.9059 2.00000
132 -5.8816 2.00000
133 -5.8357 2.00000
134 -5.8093 2.00000
135 -5.7267 2.00000
136 -5.6963 2.00000
137 -5.3319 2.00000
138 -5.1080 2.00000
139 -4.7565 2.00000
140 -4.7473 2.00000
141 -4.6975 2.00000
142 -4.6494 2.00000
143 -4.4668 2.00000
144 -4.4386 2.00000
145 -4.3309 2.00000
146 -4.2978 2.00000
147 -4.1347 2.00000
148 -4.1204 2.00000
149 -4.1091 2.00000
150 -4.1032 2.00000
151 -3.9524 2.00000
152 -3.8716 2.00000
153 -3.5757 2.00000
154 -3.5671 2.00000
155 -2.6745 2.00000
156 -2.5976 2.00000
157 -2.5406 2.00000
158 -2.3731 1.99604
159 -2.3468 1.96746
160 -2.2882 1.36812
161 -2.2852 1.30676
162 -1.3873 0.00000
163 -1.1623 0.00000
164 -0.2844 0.00000
165 0.1364 0.00000
166 0.4755 0.00000
167 0.7854 0.00000
168 0.8820 0.00000
169 1.3556 0.00000
170 1.4250 0.00000
171 1.5858 0.00000
172 1.8097 0.00000
173 1.9534 0.00000
174 1.9878 0.00000
175 2.0692 0.00000
176 2.3002 0.00000
177 2.5087 0.00000
178 2.5639 0.00000
179 2.6671 0.00000
180 2.7803 0.00000
181 2.8089 0.00000
182 2.8356 0.00000
183 2.9530 0.00000
184 3.0413 0.00000
185 3.2298 0.00000
186 3.2651 0.00000
187 3.4828 0.00000
188 3.5945 0.00000
189 3.6111 0.00000
190 3.6303 0.00000
191 3.7925 0.00000
192 3.8040 0.00000
193 3.8206 0.00000
194 3.9563 0.00000
195 3.9713 0.00000
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197 4.0751 0.00000
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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
3.009 9.687 0.000 0.005 0.000 0.000 0.012 0.001
9.687 30.971 0.001 0.022 0.001 0.001 0.041 0.002
0.000 0.001 6.922 0.001 -0.000 10.358 0.001 -0.001
0.005 0.022 0.001 6.921 0.001 0.001 10.356 0.001
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0.012 0.041 0.001 10.356 0.001 0.002 14.577 0.001
0.001 0.002 -0.001 0.001 10.356 -0.001 0.001 14.576
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0.000 0.001 0.011 0.001 0.000 0.013 0.001 0.000
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0.000 0.001 0.000 0.000 0.012 0.000 0.000 0.014
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total augmentation occupancy for first ion, spin component: 1
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-0.046 0.003 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.001 -0.000 0.105 0.002 0.003 -0.012 -0.000 -0.001 -0.001 0.000 -0.000 -0.001 -0.002
-0.012 -0.000 0.002 0.110 0.001 -0.000 -0.012 -0.000 -0.001 -0.001 -0.001 0.002 -0.002
-0.001 -0.000 0.003 0.001 0.113 -0.001 -0.000 -0.013 -0.002 -0.001 0.002 -0.004 -0.000
0.000 0.000 -0.012 -0.000 -0.001 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.002 0.000 -0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.001 -0.000 -0.013 0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000
0.006 -0.000 -0.001 -0.001 -0.002 0.000 0.000 0.000 0.018 0.007 0.003 0.011 0.012
0.006 -0.000 0.000 -0.001 -0.001 0.000 0.000 0.000 0.007 0.013 0.004 0.005 0.015
0.001 0.000 -0.000 -0.001 0.002 0.000 0.000 -0.000 0.003 0.004 0.019 -0.013 0.012
0.003 -0.000 -0.001 0.002 -0.004 0.000 -0.000 0.000 0.011 0.005 -0.013 0.047 0.000
0.007 -0.000 -0.002 -0.002 -0.000 0.000 0.000 0.000 0.012 0.015 0.012 0.000 0.031
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289734
Edisp (eV): -4.93820
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77037.39506 77014.32549-83347.28553 -281.18240 1043.35102 392.27857
Hartree 81871.18216 82094.42112-76061.70189 -153.10970 489.01805 195.47418
E(xc) -1467.80292 -1469.86486 -1470.25659 -0.84007 3.19472 0.91997
Local ************************155136.21699 399.33324 -1380.71132 -529.45482
n-local -844.98314 -845.17929 -848.76657 1.05550 4.32706 1.15379
augment 207.43080 213.94692 214.43103 2.44265 -10.30574 -4.02976
Kinetic 6067.13353 6160.63967 6167.76977 33.18185 -150.66725 -56.35825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.74601 -6.97255 -6.26757 0.04895 0.15418 0.02230
-------------------------------------------------------------------------------------
Total 0.73279 -1.12894 -3.12170 0.93002 -1.63929 0.00598
in kB 0.63255 -0.97450 -2.69466 0.80279 -1.41503 0.00516
external pressure = -1.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.366E+00 -.165E+01 0.136E+03 0.262E+00 0.159E+01 -.137E+03 0.303E-01 0.391E-01 0.395E+00 0.131E-03 0.157E-03 0.102E-01
-.366E+00 -.165E+01 0.136E+03 0.262E+00 0.159E+01 -.137E+03 0.303E-01 0.391E-01 0.395E+00 0.116E-03 0.290E-03 0.102E-01
-.146E+01 0.133E+01 -.283E+03 0.100E+01 -.991E+00 0.281E+03 0.430E+00 -.363E+00 0.154E+01 0.139E-03 -.228E-03 0.793E-02
-.146E+01 0.133E+01 -.283E+03 0.100E+01 -.991E+00 0.281E+03 0.430E+00 -.363E+00 0.154E+01 0.138E-03 -.224E-03 0.793E-02
-.789E+00 -.988E+01 -.268E+03 0.193E+00 0.105E+02 0.266E+03 0.658E+00 -.519E+00 0.261E+01 0.294E-04 0.163E-03 0.243E-01
0.367E+01 0.887E+01 0.987E+03 -.420E+01 -.917E+01 -.991E+03 0.707E-01 0.618E+00 0.226E+01 0.133E-02 -.380E-04 0.286E-01
-.789E+00 -.988E+01 -.268E+03 0.193E+00 0.105E+02 0.266E+03 0.658E+00 -.519E+00 0.261E+01 0.377E-04 0.206E-03 0.244E-01
0.367E+01 0.887E+01 0.987E+03 -.420E+01 -.917E+01 -.991E+03 0.707E-01 0.618E+00 0.226E+01 0.112E-02 -.777E-04 0.274E-01
-.145E+03 0.133E+03 -.367E+03 0.173E+03 -.160E+03 0.375E+03 -.284E+02 0.268E+02 -.771E+01 0.226E-03 0.247E-03 0.238E-01
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.148E+02 -.413E-02 0.556E-02 0.120E-01
-.145E+03 0.133E+03 -.367E+03 0.173E+03 -.160E+03 0.375E+03 -.284E+02 0.268E+02 -.771E+01 0.230E-03 0.241E-03 0.237E-01
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.148E+02 -.546E-02 0.745E-02 0.119E-01
0.300E+01 -.145E+03 -.660E+03 -.316E+01 0.171E+03 0.689E+03 0.135E+00 -.267E+02 -.286E+02 -.332E-03 -.364E-03 0.251E-01
-.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 0.594E-03 -.667E-02 -.355E-02
0.300E+01 -.145E+03 -.660E+03 -.316E+01 0.171E+03 0.689E+03 0.135E+00 -.267E+02 -.286E+02 -.332E-03 -.332E-03 0.251E-01
-.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 0.327E-03 -.497E-02 -.236E-02
-.600E+02 -.110E+03 0.241E+03 0.700E+02 0.128E+03 -.282E+03 -.100E+02 -.182E+02 0.412E+02 -.196E-03 -.335E-03 0.268E-01
0.666E+02 0.117E+03 0.544E+03 -.762E+02 -.134E+03 -.509E+03 0.957E+01 0.169E+02 -.335E+02 -.202E-02 -.462E-02 0.372E-01
-.600E+02 -.110E+03 0.241E+03 0.700E+02 0.128E+03 -.282E+03 -.100E+02 -.182E+02 0.412E+02 -.185E-03 -.227E-03 0.269E-01
0.666E+02 0.117E+03 0.544E+03 -.762E+02 -.134E+03 -.509E+03 0.957E+01 0.169E+02 -.335E+02 -.183E-02 -.379E-02 0.354E-01
0.203E+03 0.102E+03 -.240E+03 -.240E+03 -.123E+03 0.238E+03 0.376E+02 0.208E+02 0.165E+01 -.298E-04 0.206E-03 0.238E-01
-.271E+03 -.102E+03 0.993E+03 0.312E+03 0.120E+03 -.996E+03 -.407E+02 -.187E+02 0.360E+01 0.828E-02 0.491E-02 0.186E-01
0.203E+03 0.102E+03 -.240E+03 -.240E+03 -.123E+03 0.238E+03 0.376E+02 0.208E+02 0.165E+01 -.222E-04 0.224E-03 0.238E-01
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0.275E+02 0.377E+02 0.601E+03 -.166E+02 -.441E+02 -.571E+03 -.109E+02 0.640E+01 -.293E+02 -.916E-03 0.204E-03 0.325E-01
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0.276E+02 0.377E+02 0.601E+03 -.166E+02 -.441E+02 -.571E+03 -.109E+02 0.640E+01 -.293E+02 -.141E-02 0.109E-02 0.325E-01
-.324E+02 0.369E+02 0.484E+02 0.650E+02 -.502E+02 -.592E+02 -.327E+02 0.134E+02 0.113E+02 0.405E-03 0.445E-04 0.266E-01
0.384E+02 -.564E+02 0.778E+03 -.704E+02 0.701E+02 -.772E+03 0.319E+02 -.137E+02 -.536E+01 0.402E-04 0.356E-02 0.280E-01
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0.385E+02 -.564E+02 0.778E+03 -.704E+02 0.701E+02 -.772E+03 0.319E+02 -.137E+02 -.536E+01 -.388E-03 0.245E-02 0.281E-01
0.445E+02 -.684E+01 0.270E+03 -.610E+02 0.371E+02 -.275E+03 0.167E+02 -.301E+02 0.593E+01 -.216E-03 0.145E-03 0.312E-01
-.555E+02 0.197E+01 0.547E+03 0.721E+02 -.324E+02 -.547E+03 -.164E+02 0.305E+02 0.158E+01 0.184E-02 -.157E-03 0.316E-01
0.445E+02 -.684E+01 0.270E+03 -.610E+02 0.371E+02 -.275E+03 0.167E+02 -.301E+02 0.593E+01 -.199E-03 0.310E-03 0.316E-01
-.555E+02 0.197E+01 0.547E+03 0.721E+02 -.324E+02 -.547E+03 -.164E+02 0.305E+02 0.158E+01 0.162E-02 -.163E-03 0.312E-01
0.101E+01 0.126E+02 -.782E+03 -.996E+01 -.162E+02 0.812E+03 0.887E+01 0.362E+01 -.303E+02 0.136E-02 -.902E-04 0.268E-01
-.286E+02 0.521E+01 -.968E+03 0.171E+02 -.215E+01 0.932E+03 0.113E+02 -.320E+01 0.367E+02 0.326E-02 -.548E-03 0.258E-01
0.101E+01 0.126E+02 -.782E+03 -.996E+01 -.162E+02 0.812E+03 0.887E+01 0.362E+01 -.303E+02 0.136E-02 -.799E-04 0.268E-01
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-.126E+02 0.483E+01 -.750E+03 0.364E+02 -.233E+02 0.754E+03 -.236E+02 0.185E+02 -.391E+01 -.850E-03 0.109E-02 0.273E-01
-.548E+01 0.205E+01 -.103E+04 0.409E+02 0.716E+01 0.104E+04 -.354E+02 -.919E+01 -.621E+01 -.283E-02 0.114E-02 0.220E-01
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-.548E+01 0.205E+01 -.103E+04 0.409E+02 0.716E+01 0.104E+04 -.354E+02 -.919E+01 -.621E+01 -.283E-02 0.114E-02 0.220E-01
-.414E+00 -.247E+02 -.105E+04 0.101E+01 0.257E+02 0.101E+04 -.589E+00 -.111E+01 0.388E+02 -.116E-02 0.817E-03 0.138E-01
-.655E+01 0.109E+02 -.530E+03 0.799E+01 -.128E+02 0.561E+03 -.169E+01 0.195E+01 -.308E+02 -.296E-03 -.848E-03 0.256E-01
-.414E+00 -.247E+02 -.105E+04 0.101E+01 0.257E+02 0.101E+04 -.589E+00 -.111E+01 0.388E+02 -.115E-02 0.812E-03 0.138E-01
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0.395E+01 -.324E+02 -.476E+02 -.574E+01 0.366E+02 0.538E+02 0.199E+01 -.433E+01 -.637E+01 0.908E-04 -.291E-04 0.422E-02
0.562E+00 0.305E+02 0.184E+03 0.132E+01 -.350E+02 -.191E+03 -.189E+01 0.425E+01 0.644E+01 -.820E-03 0.648E-03 0.553E-02
0.395E+01 -.324E+02 -.476E+02 -.574E+01 0.366E+02 0.538E+02 0.199E+01 -.433E+01 -.637E+01 0.957E-04 -.215E-04 0.421E-02
0.562E+00 0.305E+02 0.184E+03 0.132E+01 -.350E+02 -.191E+03 -.189E+01 0.425E+01 0.644E+01 -.977E-03 0.871E-03 0.562E-02
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0.463E+02 -.212E+02 0.122E+03 -.523E+02 0.260E+02 -.124E+03 0.586E+01 -.476E+01 0.161E+01 0.526E-04 -.415E-03 0.541E-02
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0.455E+02 0.281E+02 0.230E+02 -.520E+02 -.320E+02 -.239E+02 0.667E+01 0.396E+01 0.780E+00 0.328E-04 0.621E-05 0.449E-02
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0.172E+02 -.414E+02 -.429E+02 -.186E+02 0.480E+02 0.469E+02 0.139E+01 -.665E+01 -.419E+01 -.134E-04 -.278E-04 0.415E-02
-.183E+02 0.357E+02 0.179E+03 0.197E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 0.336E-03 0.159E-02 0.437E-02
0.172E+02 -.414E+02 -.429E+02 -.186E+02 0.480E+02 0.469E+02 0.139E+01 -.665E+01 -.419E+01 -.917E-05 -.371E-04 0.417E-02
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0.220E+02 -.214E+02 0.159E+03 -.268E+02 0.235E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 0.915E-03 -.711E-04 0.584E-02
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0.220E+02 -.214E+02 0.159E+03 -.268E+02 0.235E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 0.817E-03 -.951E-04 0.572E-02
0.150E+02 0.533E+02 0.970E+02 -.163E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.605E-04 0.338E-04 0.564E-02
-.157E+02 -.555E+02 0.355E+02 0.170E+02 0.615E+02 -.310E+02 -.129E+01 -.622E+01 -.507E+01 0.109E-03 -.851E-04 0.499E-02
0.150E+02 0.533E+02 0.970E+02 -.163E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.636E-04 0.341E-04 0.576E-02
-.157E+02 -.555E+02 0.355E+02 0.170E+02 0.615E+02 -.310E+02 -.129E+01 -.622E+01 -.507E+01 0.934E-04 -.112E-03 0.495E-02
0.237E+02 -.269E+02 -.604E+02 -.262E+02 0.315E+02 0.554E+02 0.246E+01 -.456E+01 0.504E+01 0.111E-03 0.951E-04 0.419E-02
0.302E+02 0.493E+02 -.233E+03 -.335E+02 -.536E+02 0.239E+03 0.336E+01 0.447E+01 -.545E+01 0.671E-03 0.438E-03 0.176E-02
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0.381E+02 0.740E+01 -.753E+02 -.438E+02 -.968E+01 0.712E+02 0.554E+01 0.223E+01 0.419E+01 -.132E-03 0.314E-04 0.432E-02
0.712E+02 -.312E+02 -.209E+03 -.779E+02 0.341E+02 0.212E+03 0.667E+01 -.292E+01 -.343E+01 -.501E-04 0.399E-04 0.256E-02
0.108E+02 -.618E+02 -.152E+03 -.121E+02 0.695E+02 0.155E+03 0.124E+01 -.768E+01 -.254E+01 -.103E-03 0.184E-03 0.445E-02
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0.691E+02 -.699E+01 -.227E+03 -.758E+02 0.749E+01 0.231E+03 0.664E+01 -.538E+00 -.458E+01 0.288E-03 0.136E-03 0.177E-03
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0.385E+02 0.517E+01 -.268E+02 -.449E+02 -.600E+01 0.228E+02 0.653E+01 0.818E+00 0.407E+01 0.137E-04 -.951E-04 0.404E-02
-.677E+02 -.460E+01 -.229E+03 0.743E+02 0.485E+01 0.234E+03 -.656E+01 -.244E+00 -.486E+01 -.435E-03 -.823E-04 0.107E-03
-.359E+02 0.191E+01 -.260E+02 0.423E+02 -.215E+01 0.214E+02 -.628E+01 0.217E+00 0.452E+01 -.120E-04 -.681E-04 0.404E-02
-.677E+02 -.460E+01 -.229E+03 0.743E+02 0.485E+01 0.234E+03 -.656E+01 -.244E+00 -.486E+01 -.435E-03 -.819E-04 0.106E-03
-.359E+02 0.191E+01 -.260E+02 0.423E+02 -.215E+01 0.214E+02 -.628E+01 0.217E+00 0.452E+01 -.127E-04 -.647E-04 0.404E-02
-----------------------------------------------------------------------------------------------
0.621E+02 -.263E+02 -.125E+03 0.540E-12 -.174E-12 -.114E-11 -.621E+02 0.263E+02 0.123E+03 0.472E-02 0.178E-01 0.130E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.074069 -0.026432 -1.330073
3.60523 4.95029 15.29500 -0.074069 -0.026432 -1.330073
6.77271 8.94127 21.15602 -0.036479 -0.025477 -0.034484
3.16747 3.99097 21.15602 -0.036479 -0.025477 -0.034484
3.21804 8.14145 18.33528 0.061288 0.090777 0.232256
3.99071 1.77351 12.34881 -0.463523 0.326154 -1.663379
6.82327 3.19115 18.33528 0.061288 0.090777 0.232256
0.38547 6.72381 12.34881 -0.463523 0.326154 -1.663379
0.68293 2.18709 18.67418 -0.077985 0.117233 -0.087307
6.53042 7.73288 12.04996 0.470268 -0.289021 0.311636
4.28817 7.13738 18.67418 -0.077985 0.117233 -0.087307
2.92519 2.78258 12.04996 0.470268 -0.289021 0.311636
3.18436 9.17715 19.43390 -0.030513 -0.212610 -0.161086
4.03060 0.75340 11.27865 0.007428 0.422799 0.512689
6.78960 4.22686 19.43390 -0.030513 -0.212610 -0.161086
0.42537 5.70369 11.27865 0.007428 0.422799 0.512689
3.54121 8.77637 17.04176 -0.061281 -0.045810 0.107153
3.67347 1.12733 13.66933 -0.001687 -0.360760 1.348547
7.14644 3.82607 17.04176 -0.061281 -0.045810 0.107153
0.06823 6.07763 13.66933 -0.001687 -0.360760 1.348547
1.89894 7.45844 18.27255 0.108359 -0.033168 -0.014528
5.31508 2.45511 12.46706 0.071051 0.069570 0.439430
5.50417 2.50815 18.27255 0.108359 -0.033168 -0.014528
1.70985 7.40541 12.46706 0.071051 0.069570 0.439430
1.58847 0.70781 16.38946 0.069138 0.053444 0.533959
5.62200 9.19278 14.20054 0.059787 0.088569 0.688351
5.19370 5.65810 16.38946 0.069138 0.053444 0.533959
2.01677 4.24249 14.20054 0.059787 0.088569 0.688351
2.37590 5.00233 16.95806 -0.110786 0.097917 0.521043
4.83457 4.89826 13.63194 -0.107869 -0.020365 0.645689
5.98113 0.05203 16.95806 -0.110786 0.097917 0.521043
1.22934 9.84856 13.63194 -0.107869 -0.020365 0.645689
0.40072 7.92713 15.79183 0.238368 0.176198 0.980113
6.80975 1.97346 14.79817 0.091119 0.057629 0.911149
4.00595 2.97683 15.79183 0.238368 0.176198 0.980113
3.20452 6.92376 14.79817 0.091119 0.057629 0.911149
1.06393 0.33035 20.50633 -0.093713 0.023449 0.042033
1.07418 7.63210 22.04104 -0.233257 -0.133285 0.133936
4.66916 5.28065 20.50633 -0.093713 0.023449 0.042033
4.67941 2.68181 22.04104 -0.233257 -0.133285 0.133936
1.69662 5.23205 20.56746 0.191084 0.035302 0.112006
1.81042 2.58499 22.06948 0.054559 0.019316 -0.051963
5.30186 0.28176 20.56746 0.191084 0.035302 0.112006
5.41565 7.53528 22.06948 0.054559 0.019316 -0.051963
3.18356 5.13924 23.00326 0.002714 -0.010239 -0.101851
3.19029 2.77725 19.53563 -0.249296 0.085936 0.193444
6.78880 0.18895 23.00326 0.002714 -0.010239 -0.101851
6.79552 7.72755 19.53563 -0.249296 0.085936 0.193444
1.35905 1.22616 17.19492 0.166841 -0.152205 -0.223285
5.85142 8.67443 13.39508 0.021196 -0.246015 -0.485547
4.96429 6.17645 17.19492 0.166841 -0.152205 -0.223285
2.24618 3.72414 13.39508 0.021196 -0.246015 -0.485547
2.33469 0.09726 16.61138 -0.179391 0.205556 -0.107648
4.87578 9.80333 13.97862 -0.112920 0.127311 -0.236753
5.93992 5.04756 16.61138 -0.179391 0.205556 -0.107648
1.27055 4.85303 13.97862 -0.112920 0.127311 -0.236753
1.51617 4.51888 16.87672 0.170071 0.091660 -0.128516
5.69430 5.38171 13.71328 0.116698 0.121100 -0.271376
5.12141 9.46917 16.87672 0.170071 0.091660 -0.128516
2.08906 0.43142 13.71328 0.116698 0.121100 -0.271376
2.18513 5.81929 17.47167 -0.020981 -0.141923 -0.167142
5.02534 4.08130 13.11833 0.008118 -0.124975 -0.278534
5.79037 0.86900 17.47167 -0.020981 -0.141923 -0.167142
1.42010 9.03159 13.11833 0.008118 -0.124975 -0.278534
0.98930 7.66266 16.53308 -0.219930 0.023315 -0.512614
6.22117 2.23793 14.05692 -0.125881 0.054707 -0.591396
4.59454 2.71236 16.53308 -0.219930 0.023315 -0.512614
2.61593 7.18823 14.05692 -0.125881 0.054707 -0.591396
0.26598 7.16896 15.18459 -0.032912 -0.374191 -0.644285
6.94449 2.73163 15.40541 -0.022556 -0.181963 -0.515837
3.87121 2.21866 15.18459 -0.032912 -0.374191 -0.644285
3.33926 7.68193 15.40541 -0.022556 -0.181963 -0.515837
0.73180 0.96162 19.79695 -0.002971 0.026556 -0.001468
0.66778 7.07037 22.74912 0.015797 0.173719 -0.183021
4.33703 5.91191 19.79695 -0.002971 0.026556 -0.001468
4.27301 2.12008 22.74912 0.015797 0.173719 -0.183021
1.88023 9.80370 20.08011 -0.012391 0.012142 0.046196
1.88462 8.01033 22.44698 0.175040 0.094342 0.039699
5.48547 4.85341 20.08011 -0.012391 0.012142 0.046196
5.48985 3.06003 22.44698 0.175040 0.094342 0.039699
0.92763 4.93898 19.99837 -0.137412 -0.065408 0.054078
0.98802 2.92969 22.47602 0.051192 0.016859 0.006261
4.53287 -0.01131 19.99837 -0.137412 -0.065408 0.054078
4.59326 7.87999 22.47602 0.051192 0.016859 0.006261
1.53590 6.14936 20.86793 -0.027020 -0.013862 -0.058620
1.53530 1.78800 21.53739 0.086815 -0.091152 -0.051900
5.14113 1.19906 20.86793 -0.027020 -0.013862 -0.058620
5.14053 6.73830 21.53739 0.086815 -0.091152 -0.051900
2.39003 5.20208 23.57499 -0.062060 -0.044366 0.055637
2.36132 2.67526 19.00082 0.098971 -0.008368 0.042254
5.99526 0.25178 23.57499 -0.062060 -0.044366 0.055637
5.96655 7.62555 19.00082 0.098971 -0.008368 0.042254
0.35143 0.21397 23.60267 0.062869 -0.009427 0.035641
0.37926 7.70285 18.94544 0.098114 -0.000539 -0.090589
3.95666 5.16426 23.60267 0.062869 -0.009427 0.035641
3.98450 2.75256 18.94544 0.098114 -0.000539 -0.090589
-----------------------------------------------------------------------------------
total drift: 0.000263 0.002522 0.002521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6607219717 eV
energy without entropy= -500.5924698658 energy(sigma->0) = -500.62659592
d Force = 0.1434501E-01[-0.189E-04, 0.287E-01] d Energy = 0.1427057E-01 0.744E-04
d Force = 0.3832491E+02[ 0.384E+02, 0.382E+02] d Ewald = 0.3832449E+02 0.423E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9233219E-02 (-0.2334124E+00)
number of electron 319.9999987 magnetization
augmentation part 24.2853318 magnetization
free energy = -0.495731760349E+03 energy without entropy= -0.495663462767E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4603347E-02 (-0.4850514E-02)
number of electron 319.9999987 magnetization
augmentation part 24.2666783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
0.7396
free energy = -0.495736363696E+03 energy without entropy= -0.495667433949E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2850494E-01 (-0.3390911E-02)
number of electron 319.9999988 magnetization
augmentation part 24.4245493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5904
1.1221 0.0586
free energy = -0.495764868632E+03 energy without entropy= -0.495726258503E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.2944595E-01 (-0.3051758E-03)
number of electron 319.9999987 magnetization
augmentation part 24.2792448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
1.5715 1.0403 0.0571
free energy = -0.495735422682E+03 energy without entropy= -0.495666949849E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3390529E-02 (-0.8352942E-03)
number of electron 319.9999987 magnetization
augmentation part 24.2809886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
1.6380 1.0475 0.0570 0.0498
free energy = -0.495738813211E+03 energy without entropy= -0.495672783726E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3084300E-02 (-0.7979525E-03)
number of electron 319.9999987 magnetization
augmentation part 24.2838814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
1.8881 0.9698 0.7909 0.0570 0.0474
free energy = -0.495735728911E+03 energy without entropy= -0.495667430955E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1636074E-04 (-0.2788212E-04)
number of electron 319.9999987 magnetization
augmentation part 24.2821057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7916
2.2143 1.0430 1.0430 0.3450 0.0569 0.0474
free energy = -0.495735745272E+03 energy without entropy= -0.495667444478E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4956917E-05 (-0.9141619E-05)
number of electron 319.9999987 magnetization
augmentation part 24.2821057 magnetization
free energy = -0.495735740315E+03 energy without entropy= -0.495667278937E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5545 2 -41.5544 3 -44.7329 4 -44.7329 5 -99.9726
6 -96.3455 7 -99.9726 8 -96.3457 9 -79.7002 10 -76.1545
11 -79.7002 12 -76.1548 13 -79.7242 14 -76.0088 15 -79.7242
16 -76.0083 17 -79.4145 18 -76.5190 19 -79.4145 20 -76.5193
21 -79.6028 22 -76.3784 23 -79.6028 24 -76.3781 25 -78.8129
26 -76.9762 27 -78.8129 28 -76.9761 29 -78.8552 30 -76.6563
31 -78.8552 32 -76.6563 33 -78.3162 34 -77.6871 35 -78.3161
36 -77.6872 37 -80.4616 38 -81.8536 39 -80.4616 40 -81.8536
41 -80.3400 42 -81.0365 43 -80.3400 44 -81.0365 45 -81.6455
46 -80.0977 47 -81.6455 48 -80.0977 49 -42.6406 50 -40.2571
51 -42.6406 52 -40.2570 53 -42.3985 54 -40.3747 55 -42.3985
56 -40.3746 57 -42.3445 58 -40.0544 59 -42.3445 60 -40.0545
61 -42.6648 62 -40.1501 63 -42.6648 64 -40.1502 65 -42.2916
66 -40.9157 67 -42.2915 68 -40.9158 69 -41.5517 70 -41.6353
71 -41.5517 72 -41.6354 73 -43.5698 74 -45.2854 75 -43.5698
76 -45.2854 77 -43.3676 78 -45.2938 79 -43.3676 80 -45.2938
81 -43.3426 82 -44.8101 83 -43.3426 84 -44.8101 85 -44.1363
86 -44.1457 87 -44.1363 88 -44.1457 89 -45.2409 90 -43.4980
91 -45.2409 92 -43.4980 93 -45.2664 94 -43.3572 95 -45.2664
96 -43.3572
E-fermi : -2.2690 XC(G=0): -4.4433 alpha+bet : -3.1374
Fermi energy: -2.2689511302
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3531 2.00000
2 -28.3413 2.00000
3 -26.4612 2.00000
4 -26.4319 2.00000
5 -26.2242 2.00000
6 -26.2026 2.00000
7 -25.6360 2.00000
8 -25.6319 2.00000
9 -25.1581 2.00000
10 -25.0802 2.00000
11 -24.9237 2.00000
12 -24.9076 2.00000
13 -24.8523 2.00000
14 -24.8413 2.00000
15 -24.7300 2.00000
16 -24.7138 2.00000
17 -24.2444 2.00000
18 -24.2183 2.00000
19 -24.2009 2.00000
20 -24.1479 2.00000
21 -24.0995 2.00000
22 -24.0250 2.00000
23 -23.5367 2.00000
24 -23.4686 2.00000
25 -23.4499 2.00000
26 -23.4301 2.00000
27 -22.9531 2.00000
28 -22.9411 2.00000
29 -22.3160 2.00000
30 -22.3088 2.00000
31 -21.6921 2.00000
32 -21.6274 2.00000
33 -21.4031 2.00000
34 -21.3290 2.00000
35 -20.8234 2.00000
36 -20.7105 2.00000
37 -20.6058 2.00000
38 -20.6019 2.00000
39 -20.4110 2.00000
40 -20.4015 2.00000
41 -14.6176 2.00000
42 -14.3329 2.00000
43 -14.2172 2.00000
44 -14.1820 2.00000
45 -14.0917 2.00000
46 -14.0817 2.00000
47 -13.4828 2.00000
48 -13.4778 2.00000
49 -13.2580 2.00000
50 -13.1924 2.00000
51 -13.1629 2.00000
52 -13.1003 2.00000
53 -12.8482 2.00000
54 -12.6969 2.00000
55 -12.1568 2.00000
56 -12.0050 2.00000
57 -11.7939 2.00000
58 -11.7035 2.00000
59 -11.6550 2.00000
60 -11.6102 2.00000
61 -11.5283 2.00000
62 -11.4351 2.00000
63 -11.3326 2.00000
64 -11.3276 2.00000
65 -11.1163 2.00000
66 -11.0552 2.00000
67 -11.0551 2.00000
68 -10.8946 2.00000
69 -10.8310 2.00000
70 -10.6446 2.00000
71 -10.5725 2.00000
72 -10.5304 2.00000
73 -10.4049 2.00000
74 -10.4002 2.00000
75 -10.3094 2.00000
76 -10.2066 2.00000
77 -10.1745 2.00000
78 -9.9903 2.00000
79 -9.9365 2.00000
80 -9.8556 2.00000
81 -9.7041 2.00000
82 -9.6357 2.00000
83 -9.5022 2.00000
84 -9.4734 2.00000
85 -9.4102 2.00000
86 -9.0875 2.00000
87 -9.0505 2.00000
88 -8.9985 2.00000
89 -8.8898 2.00000
90 -8.8448 2.00000
91 -8.7735 2.00000
92 -8.3952 2.00000
93 -8.3807 2.00000
94 -8.2639 2.00000
95 -8.2531 2.00000
96 -8.1627 2.00000
97 -8.1620 2.00000
98 -8.1431 2.00000
99 -8.0882 2.00000
100 -8.0709 2.00000
101 -8.0059 2.00000
102 -7.9665 2.00000
103 -7.9648 2.00000
104 -7.8652 2.00000
105 -7.8118 2.00000
106 -7.7774 2.00000
107 -7.7750 2.00000
108 -7.7398 2.00000
109 -7.7206 2.00000
110 -7.6329 2.00000
111 -7.5201 2.00000
112 -7.4588 2.00000
113 -7.3576 2.00000
114 -7.3221 2.00000
115 -7.3025 2.00000
116 -7.2752 2.00000
117 -7.2168 2.00000
118 -7.2023 2.00000
119 -7.1433 2.00000
120 -7.0351 2.00000
121 -7.0221 2.00000
122 -6.9663 2.00000
123 -6.5781 2.00000
124 -6.4437 2.00000
125 -6.3315 2.00000
126 -6.2135 2.00000
127 -6.1058 2.00000
128 -6.0488 2.00000
129 -5.9723 2.00000
130 -5.9713 2.00000
131 -5.9028 2.00000
132 -5.8793 2.00000
133 -5.8379 2.00000
134 -5.8123 2.00000
135 -5.7319 2.00000
136 -5.6995 2.00000
137 -5.3371 2.00000
138 -5.1131 2.00000
139 -4.7565 2.00000
140 -4.7462 2.00000
141 -4.6978 2.00000
142 -4.6483 2.00000
143 -4.4692 2.00000
144 -4.4393 2.00000
145 -4.3321 2.00000
146 -4.2959 2.00000
147 -4.1330 2.00000
148 -4.1180 2.00000
149 -4.1071 2.00000
150 -4.1013 2.00000
151 -3.9531 2.00000
152 -3.8731 2.00000
153 -3.5772 2.00000
154 -3.5684 2.00000
155 -2.6732 2.00000
156 -2.5959 2.00000
157 -2.5389 2.00000
158 -2.3706 1.99598
159 -2.3444 1.96726
160 -2.2856 1.36268
161 -2.2825 1.29923
162 -1.3961 0.00000
163 -1.1509 0.00000
164 -0.2864 0.00000
165 0.1423 0.00000
166 0.4737 0.00000
167 0.7815 0.00000
168 0.9052 0.00000
169 1.3497 0.00000
170 1.4279 0.00000
171 1.5810 0.00000
172 1.8162 0.00000
173 1.9600 0.00000
174 1.9917 0.00000
175 2.0695 0.00000
176 2.2984 0.00000
177 2.5132 0.00000
178 2.5673 0.00000
179 2.6777 0.00000
180 2.7775 0.00000
181 2.8144 0.00000
182 2.8395 0.00000
183 2.9563 0.00000
184 3.0592 0.00000
185 3.2420 0.00000
186 3.2716 0.00000
187 3.4818 0.00000
188 3.6033 0.00000
189 3.6212 0.00000
190 3.6383 0.00000
191 3.7989 0.00000
192 3.8121 0.00000
193 3.8189 0.00000
194 3.9578 0.00000
195 3.9767 0.00000
196 4.0215 0.00000
197 4.0785 0.00000
198 4.1184 0.00000
199 4.3245 0.00000
200 4.3447 0.00000
201 4.4003 0.00000
202 4.4578 0.00000
203 4.5085 0.00000
204 4.5707 0.00000
205 4.6280 0.00000
206 4.6960 0.00000
207 4.8489 0.00000
208 4.9012 0.00000
209 5.0185 0.00000
210 5.1140 0.00000
211 5.1226 0.00000
212 5.1398 0.00000
213 5.1908 0.00000
214 5.1947 0.00000
215 5.3363 0.00000
216 5.4033 0.00000
217 5.5137 0.00000
218 5.5300 0.00000
219 5.6036 0.00000
220 5.6218 0.00000
221 5.6872 0.00000
222 5.7741 0.00000
223 5.8004 0.00000
224 5.8579 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.3484 2.00000
2 -28.3425 2.00000
3 -26.4529 2.00000
4 -26.4381 2.00000
5 -26.2194 2.00000
6 -26.2085 2.00000
7 -25.6365 2.00000
8 -25.6344 2.00000
9 -25.1157 2.00000
10 -25.0671 2.00000
11 -24.9735 2.00000
12 -24.9648 2.00000
13 -24.8494 2.00000
14 -24.8439 2.00000
15 -24.7534 2.00000
16 -24.7479 2.00000
17 -24.2264 2.00000
18 -24.2152 2.00000
19 -24.1615 2.00000
20 -24.1198 2.00000
21 -24.0606 2.00000
22 -24.0163 2.00000
23 -23.5685 2.00000
24 -23.5395 2.00000
25 -23.4020 2.00000
26 -23.3855 2.00000
27 -22.9509 2.00000
28 -22.9449 2.00000
29 -22.3160 2.00000
30 -22.3124 2.00000
31 -21.6653 2.00000
32 -21.6312 2.00000
33 -21.4014 2.00000
34 -21.3680 2.00000
35 -20.7927 2.00000
36 -20.7408 2.00000
37 -20.5962 2.00000
38 -20.5918 2.00000
39 -20.4101 2.00000
40 -20.4052 2.00000
41 -14.6605 2.00000
42 -14.5478 2.00000
43 -14.2097 2.00000
44 -14.1887 2.00000
45 -14.0779 2.00000
46 -14.0713 2.00000
47 -13.4894 2.00000
48 -13.4850 2.00000
49 -13.2800 2.00000
50 -13.2035 2.00000
51 -13.1725 2.00000
52 -13.0173 2.00000
53 -12.7971 2.00000
54 -12.5455 2.00000
55 -12.1431 2.00000
56 -12.1215 2.00000
57 -11.7354 2.00000
58 -11.7277 2.00000
59 -11.5859 2.00000
60 -11.5692 2.00000
61 -11.5082 2.00000
62 -11.4636 2.00000
63 -11.2238 2.00000
64 -11.1883 2.00000
65 -11.0779 2.00000
66 -11.0640 2.00000
67 -10.9959 2.00000
68 -10.9352 2.00000
69 -10.9002 2.00000
70 -10.8018 2.00000
71 -10.5065 2.00000
72 -10.5008 2.00000
73 -10.4395 2.00000
74 -10.4365 2.00000
75 -10.2594 2.00000
76 -10.1914 2.00000
77 -10.1829 2.00000
78 -10.1160 2.00000
79 -9.8408 2.00000
80 -9.8163 2.00000
81 -9.7165 2.00000
82 -9.6457 2.00000
83 -9.5215 2.00000
84 -9.4860 2.00000
85 -9.2965 2.00000
86 -9.1407 2.00000
87 -9.0677 2.00000
88 -9.0475 2.00000
89 -8.9025 2.00000
90 -8.8767 2.00000
91 -8.6370 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: 1289726
Edisp (eV): -4.93705
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77020.68382 76998.86751-83330.38470 -281.55544 1039.90937 392.38535
Hartree 81852.75975 82074.27004-76042.11172 -152.79192 487.02090 195.96421
E(xc) -1467.85102 -1469.91985 -1470.32202 -0.84025 3.17813 0.91718
Local ************************155099.53024 399.18778 -1375.88162 -530.28742
n-local -844.94486 -845.09574 -848.69891 1.02591 4.51369 1.21429
augment 207.42512 213.93334 214.43381 2.44047 -10.25472 -4.01633
Kinetic 6067.23923 6160.48923 6167.86129 33.27182 -150.19358 -56.14529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.74736 -6.97558 -6.26842 0.04723 0.15433 0.02419
-------------------------------------------------------------------------------------
Total 0.24352 -1.01486 -3.22178 0.78561 -1.55350 0.05618
in kB 0.21020 -0.87603 -2.78105 0.67814 -1.34098 0.04849
external pressure = -1.15 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 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
-----------------------------------------------------------------------------------------------
-.375E+00 -.167E+01 0.136E+03 0.268E+00 0.161E+01 -.137E+03 0.312E-01 0.389E-01 0.396E+00 -.128E-03 -.134E-02 -.299E-01
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-----------------------------------------------------------------------------------------------
0.618E+02 -.264E+02 -.118E+03 -.377E-12 -.641E-12 0.227E-12 -.618E+02 0.265E+02 0.122E+03 -.788E-01 -.730E-01 -.390E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.075904 -0.025051 -1.331343
3.60523 4.95029 15.29500 -0.075904 -0.025051 -1.331343
6.77270 8.93934 21.15764 -0.035118 0.002820 -0.037825
3.16747 3.98905 21.15764 -0.035118 0.002820 -0.037825
3.21850 8.14302 18.34183 0.026569 -0.007522 0.074211
3.99071 1.77351 12.34881 -0.459497 0.328573 -1.651422
6.82374 3.19273 18.34183 0.026569 -0.007522 0.074211
0.38547 6.72381 12.34881 -0.459497 0.328573 -1.651422
0.68193 2.18908 18.67937 -0.020437 0.082274 -0.094149
6.53042 7.73288 12.04996 0.463006 -0.282494 0.305402
4.28717 7.13937 18.67937 -0.020437 0.082274 -0.094149
2.92519 2.78258 12.04996 0.463006 -0.282494 0.305402
3.18404 9.17474 19.43793 -0.030483 -0.085404 -0.050263
4.03060 0.75340 11.27865 0.006109 0.412632 0.497718
6.78927 4.22445 19.43793 -0.030483 -0.085404 -0.050263
0.42537 5.70369 11.27865 0.006109 0.412632 0.497718
3.54035 8.77742 17.04673 -0.068283 -0.053136 0.134089
3.67347 1.12733 13.66933 -0.002012 -0.361800 1.353032
7.14558 3.82713 17.04673 -0.068283 -0.053136 0.134089
0.06823 6.07763 13.66933 -0.002012 -0.361800 1.353032
1.90072 7.45703 18.27967 0.080414 -0.025632 -0.029455
5.31508 2.45511 12.46706 0.078014 0.072651 0.438732
5.50595 2.50673 18.27967 0.080414 -0.025632 -0.029455
1.70985 7.40541 12.46706 0.078014 0.072651 0.438732
1.58847 0.70781 16.38946 0.064844 0.060636 0.538139
5.62200 9.19278 14.20054 0.060494 0.087996 0.689908
5.19370 5.65810 16.38946 0.064844 0.060636 0.538139
2.01677 4.24249 14.20054 0.060494 0.087996 0.689908
2.37590 5.00233 16.95806 -0.110853 0.099355 0.517233
4.83457 4.89826 13.63194 -0.108723 -0.020499 0.647611
5.98113 0.05203 16.95806 -0.110853 0.099355 0.517233
1.22934 9.84856 13.63194 -0.108723 -0.020499 0.647611
0.40072 7.92713 15.79183 0.241002 0.176376 0.988024
6.80975 1.97346 14.79817 0.092261 0.059891 0.914832
4.00595 2.97683 15.79183 0.241002 0.176376 0.988024
3.20452 6.92376 14.79817 0.092261 0.059891 0.914832
1.06118 0.32988 20.50348 -0.068711 0.019078 0.084337
1.07253 7.63332 22.04307 -0.068936 0.023924 0.025551
4.66641 5.28018 20.50348 -0.068711 0.019078 0.084337
4.67777 2.68302 22.04307 -0.068936 0.023924 0.025551
1.69682 5.23020 20.56917 0.070823 0.019056 0.038407
1.81267 2.58313 22.06819 0.050964 0.019769 -0.045823
5.30206 0.27991 20.56917 0.070823 0.019056 0.038407
5.41791 7.53343 22.06819 0.050964 0.019769 -0.045823
3.18347 5.14076 23.00493 -0.000307 -0.014075 -0.077243
3.18826 2.77870 19.53766 -0.070029 0.059106 0.081968
6.78870 0.19047 23.00493 -0.000307 -0.014075 -0.077243
6.79349 7.72899 19.53766 -0.070029 0.059106 0.081968
1.35905 1.22616 17.19492 0.166565 -0.154047 -0.225796
5.85142 8.67443 13.39508 0.020577 -0.246301 -0.485757
4.96429 6.17645 17.19492 0.166565 -0.154047 -0.225796
2.24618 3.72414 13.39508 0.020577 -0.246301 -0.485757
2.33469 0.09726 16.61138 -0.175922 0.200658 -0.102177
4.87578 9.80333 13.97862 -0.113595 0.127959 -0.237243
5.93992 5.04756 16.61138 -0.175922 0.200658 -0.102177
1.27055 4.85303 13.97862 -0.113595 0.127959 -0.237243
1.51617 4.51888 16.87672 0.167642 0.090823 -0.125057
5.69430 5.38171 13.71328 0.117497 0.121603 -0.271882
5.12141 9.46917 16.87672 0.167642 0.090823 -0.125057
2.08906 0.43142 13.71328 0.117497 0.121603 -0.271882
2.18513 5.81929 17.47167 -0.018649 -0.139492 -0.162797
5.02534 4.08130 13.11833 0.008032 -0.124988 -0.279060
5.79037 0.86900 17.47167 -0.018649 -0.139492 -0.162797
1.42010 9.03159 13.11833 0.008032 -0.124988 -0.279060
0.98930 7.66266 16.53308 -0.218522 0.023206 -0.514208
6.22117 2.23793 14.05692 -0.126630 0.055397 -0.592770
4.59454 2.71236 16.53308 -0.218522 0.023206 -0.514208
2.61593 7.18823 14.05692 -0.126630 0.055397 -0.592770
0.26598 7.16896 15.18459 -0.032703 -0.376909 -0.646346
6.94449 2.73163 15.40541 -0.023016 -0.182622 -0.514359
3.87121 2.21866 15.18459 -0.032703 -0.376909 -0.646346
3.33926 7.68193 15.40541 -0.023016 -0.182622 -0.514359
0.73429 0.96454 19.79570 -0.033932 0.040890 -0.022237
0.66527 7.07684 22.74786 -0.055842 0.055670 -0.034816
4.33953 5.91484 19.79570 -0.033932 0.040890 -0.022237
4.27051 2.12655 22.74786 -0.055842 0.055670 -0.034816
1.87991 9.80636 20.08111 -0.013205 -0.004788 0.043201
1.88714 8.01042 22.44770 0.088300 0.051114 0.003460
5.48514 4.85606 20.08111 -0.013205 -0.004788 0.043201
5.49238 3.06013 22.44770 0.088300 0.051114 0.003460
0.92321 4.93924 20.00050 -0.042632 -0.074174 0.103661
0.99075 2.92933 22.47547 0.056323 -0.001856 -0.005368
4.52844 -0.01106 20.00050 -0.042632 -0.074174 0.103661
4.59598 7.87963 22.47547 0.056323 -0.001856 -0.005368
1.53354 6.14884 20.86233 0.001057 0.007836 -0.030375
1.53897 1.78633 21.53439 0.070800 -0.075785 -0.035239
5.13878 1.19855 20.86233 0.001057 0.007836 -0.030375
5.14420 6.73663 21.53439 0.070800 -0.075785 -0.035239
2.38824 5.19929 23.57654 -0.013022 -0.044682 0.042122
2.36451 2.67357 18.99898 0.009386 -0.002551 0.037284
5.99347 0.24899 23.57654 -0.013022 -0.044682 0.042122
5.96975 7.62386 18.99898 0.009386 -0.002551 0.037284
0.35364 0.21317 23.60305 0.016823 -0.008720 0.023707
0.37768 7.70214 18.94252 0.029461 0.013232 0.020381
3.95887 5.16347 23.60305 0.016823 -0.008720 0.023707
3.98291 2.75184 18.94252 0.029461 0.013232 0.020381
-----------------------------------------------------------------------------------
total drift: 0.004997 0.007298 -0.001017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6727947579 eV
energy without entropy= -500.6043333799 energy(sigma->0) = -500.63856407
d Force = 0.1203767E-01[ 0.704E-02, 0.170E-01] d Energy = 0.1207279E-01-0.351E-04
d Force = 0.1526836E+02[ 0.153E+02, 0.153E+02] d Ewald = 0.1526836E+02 0.689E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012073 1 .order -0.012038 -0.017039 -0.007036
(g-gl).g = 0.655E-01 g.g = 0.654E-01 gl.gl = 0.552E-01
g(Force) = 0.654E-01 g(Stress)= 0.000E+00 ortho =-0.253E-04
gamma = 1.18659
trial = 0.26064
opt step = 0.44399 (harmonic = 0.44399) maximal distance =0.01212451
next E = -500.675235 (d E = -0.01451)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1228001E-02 (-0.1155214E+00)
number of electron 319.9999992 magnetization
augmentation part 24.2877555 magnetization
free energy = -0.495736973273E+03 energy without entropy= -0.495668724047E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3241966E-02 (-0.2512856E-02)
number of electron 319.9999992 magnetization
augmentation part 24.2561013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2948
0.2948
free energy = -0.495740215238E+03 energy without entropy= -0.495671210109E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.5883533E-02 (-0.2833476E-02)
number of electron 319.9999992 magnetization
augmentation part 24.3617972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5764
1.1017 0.0510
free energy = -0.495746098771E+03 energy without entropy= -0.495688280958E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7098691E-02 (-0.8825406E-04)
number of electron 319.9999992 magnetization
augmentation part 24.2818311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
1.5985 1.0760 0.0505
free energy = -0.495739000081E+03 energy without entropy= -0.495670492491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2046448E-03 (-0.9221180E-04)
number of electron 319.9999992 magnetization
augmentation part 24.2875078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
1.6215 1.0739 0.0505 0.0672
free energy = -0.495739204726E+03 energy without entropy= -0.495671176805E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1334030E-03 (-0.1738856E-03)
number of electron 319.9999992 magnetization
augmentation part 24.2872714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
2.1029 0.9554 0.9554 0.0505 0.0463
free energy = -0.495739071323E+03 energy without entropy= -0.495670913997E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1669708E-04 (-0.2699767E-04)
number of electron 319.9999992 magnetization
augmentation part 24.2831387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
2.3517 1.0288 1.0288 0.3581 0.0505 0.0463
free energy = -0.495739054625E+03 energy without entropy= -0.495670547786E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.7634855E-05 (-0.4084958E-05)
number of electron 319.9999992 magnetization
augmentation part 24.2831387 magnetization
free energy = -0.495739046991E+03 energy without entropy= -0.495670656246E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5572 2 -41.5572 3 -44.7287 4 -44.7287 5 -99.9711
6 -96.3453 7 -99.9711 8 -96.3451 9 -79.6976 10 -76.1541
11 -79.6976 12 -76.1541 13 -79.7427 14 -76.0072 15 -79.7427
16 -76.0073 17 -79.4073 18 -76.5202 19 -79.4073 20 -76.5201
21 -79.5940 22 -76.3765 23 -79.5940 24 -76.3766 25 -78.8184
26 -76.9777 27 -78.8184 28 -76.9777 29 -78.8565 30 -76.6574
31 -78.8565 32 -76.6574 33 -78.3222 34 -77.6900 35 -78.3222
36 -77.6900 37 -80.4600 38 -81.8534 39 -80.4600 40 -81.8534
41 -80.3354 42 -81.0377 43 -80.3354 44 -81.0377 45 -81.6391
46 -80.0996 47 -81.6391 48 -80.0996 49 -42.6473 50 -40.2580
51 -42.6473 52 -40.2580 53 -42.4013 54 -40.3758 55 -42.4013
56 -40.3758 57 -42.3449 58 -40.0555 59 -42.3449 60 -40.0555
61 -42.6646 62 -40.1507 63 -42.6646 64 -40.1507 65 -42.2979
66 -40.9176 67 -42.2979 68 -40.9176 69 -41.5561 70 -41.6380
71 -41.5561 72 -41.6380 73 -43.5697 74 -45.3288 75 -43.5697
76 -45.3288 77 -43.3789 78 -45.2717 79 -43.3789 80 -45.2717
81 -43.3228 82 -44.8065 83 -43.3228 84 -44.8065 85 -44.1371
86 -44.1447 87 -44.1371 88 -44.1447 89 -45.2278 90 -43.5149
91 -45.2278 92 -43.5149 93 -45.2527 94 -43.3311 95 -45.2527
96 -43.3311
E-fermi : -2.2679 XC(G=0): -4.4424 alpha+bet : -3.1374
Fermi energy: -2.2678585436
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3660 2.00000
2 -28.3542 2.00000
3 -26.4659 2.00000
4 -26.4387 2.00000
5 -26.2099 2.00000
6 -26.1904 2.00000
7 -25.6343 2.00000
8 -25.6300 2.00000
9 -25.1621 2.00000
10 -25.0810 2.00000
11 -24.9207 2.00000
12 -24.9041 2.00000
13 -24.8519 2.00000
14 -24.8408 2.00000
15 -24.7312 2.00000
16 -24.7161 2.00000
17 -24.2369 2.00000
18 -24.2185 2.00000
19 -24.2038 2.00000
20 -24.1592 2.00000
21 -24.1060 2.00000
22 -24.0468 2.00000
23 -23.5390 2.00000
24 -23.4691 2.00000
25 -23.4538 2.00000
26 -23.4350 2.00000
27 -22.9587 2.00000
28 -22.9465 2.00000
29 -22.3185 2.00000
30 -22.3114 2.00000
31 -21.6934 2.00000
32 -21.6288 2.00000
33 -21.4041 2.00000
34 -21.3300 2.00000
35 -20.8234 2.00000
36 -20.7108 2.00000
37 -20.6050 2.00000
38 -20.6009 2.00000
39 -20.4102 2.00000
40 -20.4007 2.00000
41 -14.6192 2.00000
42 -14.3308 2.00000
43 -14.2237 2.00000
44 -14.1935 2.00000
45 -14.0877 2.00000
46 -14.0831 2.00000
47 -13.4865 2.00000
48 -13.4821 2.00000
49 -13.2566 2.00000
50 -13.1791 2.00000
51 -13.1487 2.00000
52 -13.0834 2.00000
53 -12.8341 2.00000
54 -12.6936 2.00000
55 -12.1578 2.00000
56 -12.0051 2.00000
57 -11.7944 2.00000
58 -11.7032 2.00000
59 -11.6544 2.00000
60 -11.6099 2.00000
61 -11.5253 2.00000
62 -11.4320 2.00000
63 -11.3317 2.00000
64 -11.3300 2.00000
65 -11.1198 2.00000
66 -11.0576 2.00000
67 -11.0510 2.00000
68 -10.8859 2.00000
69 -10.8323 2.00000
70 -10.6457 2.00000
71 -10.5756 2.00000
72 -10.5263 2.00000
73 -10.4073 2.00000
74 -10.3971 2.00000
75 -10.3109 2.00000
76 -10.2128 2.00000
77 -10.1760 2.00000
78 -9.9930 2.00000
79 -9.9406 2.00000
80 -9.8566 2.00000
81 -9.7051 2.00000
82 -9.6368 2.00000
83 -9.5190 2.00000
84 -9.4875 2.00000
85 -9.4116 2.00000
86 -9.0892 2.00000
87 -9.0534 2.00000
88 -9.0002 2.00000
89 -8.8906 2.00000
90 -8.8451 2.00000
91 -8.7740 2.00000
92 -8.3908 2.00000
93 -8.3834 2.00000
94 -8.2650 2.00000
95 -8.2578 2.00000
96 -8.1681 2.00000
97 -8.1656 2.00000
98 -8.1415 2.00000
99 -8.0889 2.00000
100 -8.0706 2.00000
101 -8.0053 2.00000
102 -7.9703 2.00000
103 -7.9673 2.00000
104 -7.8673 2.00000
105 -7.8150 2.00000
106 -7.7808 2.00000
107 -7.7783 2.00000
108 -7.7374 2.00000
109 -7.7221 2.00000
110 -7.6366 2.00000
111 -7.5205 2.00000
112 -7.4601 2.00000
113 -7.3606 2.00000
114 -7.3220 2.00000
115 -7.3046 2.00000
116 -7.2765 2.00000
117 -7.2168 2.00000
118 -7.2007 2.00000
119 -7.1415 2.00000
120 -7.0332 2.00000
121 -7.0238 2.00000
122 -6.9661 2.00000
123 -6.5794 2.00000
124 -6.4456 2.00000
125 -6.3325 2.00000
126 -6.2137 2.00000
127 -6.1034 2.00000
128 -6.0484 2.00000
129 -5.9725 2.00000
130 -5.9713 2.00000
131 -5.9002 2.00000
132 -5.8777 2.00000
133 -5.8394 2.00000
134 -5.8144 2.00000
135 -5.7358 2.00000
136 -5.7018 2.00000
137 -5.3412 2.00000
138 -5.1169 2.00000
139 -4.7572 2.00000
140 -4.7462 2.00000
141 -4.6986 2.00000
142 -4.6485 2.00000
143 -4.4712 2.00000
144 -4.4403 2.00000
145 -4.3333 2.00000
146 -4.2955 2.00000
147 -4.1324 2.00000
148 -4.1175 2.00000
149 -4.1067 2.00000
150 -4.1007 2.00000
151 -3.9542 2.00000
152 -3.8746 2.00000
153 -3.5786 2.00000
154 -3.5697 2.00000
155 -2.6717 2.00000
156 -2.5955 2.00000
157 -2.5385 2.00000
158 -2.3702 1.99619
159 -2.3438 1.96820
160 -2.2845 1.36302
161 -2.2817 1.30393
162 -1.4018 0.00000
163 -1.1423 0.00000
164 -0.2875 0.00000
165 0.1471 0.00000
166 0.4724 0.00000
167 0.7794 0.00000
168 0.9215 0.00000
169 1.3465 0.00000
170 1.4302 0.00000
171 1.5784 0.00000
172 1.8206 0.00000
173 1.9642 0.00000
174 1.9949 0.00000
175 2.0700 0.00000
176 2.2975 0.00000
177 2.5164 0.00000
178 2.5686 0.00000
179 2.6853 0.00000
180 2.7753 0.00000
181 2.8180 0.00000
182 2.8426 0.00000
183 2.9589 0.00000
184 3.0710 0.00000
185 3.2506 0.00000
186 3.2765 0.00000
187 3.4813 0.00000
188 3.6093 0.00000
189 3.6283 0.00000
190 3.6440 0.00000
191 3.8027 0.00000
192 3.8175 0.00000
193 3.8192 0.00000
194 3.9581 0.00000
195 3.9801 0.00000
196 4.0184 0.00000
197 4.0811 0.00000
198 4.1232 0.00000
199 4.3259 0.00000
200 4.3411 0.00000
201 4.4002 0.00000
202 4.4584 0.00000
203 4.5046 0.00000
204 4.5708 0.00000
205 4.6213 0.00000
206 4.7028 0.00000
207 4.8536 0.00000
208 4.8964 0.00000
209 5.0221 0.00000
210 5.1151 0.00000
211 5.1207 0.00000
212 5.1439 0.00000
213 5.1892 0.00000
214 5.1931 0.00000
215 5.3393 0.00000
216 5.4026 0.00000
217 5.5143 0.00000
218 5.5343 0.00000
219 5.6059 0.00000
220 5.6191 0.00000
221 5.6899 0.00000
222 5.7755 0.00000
223 5.8005 0.00000
224 5.8542 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.3613 2.00000
2 -28.3554 2.00000
3 -26.4581 2.00000
4 -26.4444 2.00000
5 -26.2057 2.00000
6 -26.1958 2.00000
7 -25.6347 2.00000
8 -25.6326 2.00000
9 -25.1199 2.00000
10 -25.0698 2.00000
11 -24.9699 2.00000
12 -24.9613 2.00000
13 -24.8489 2.00000
14 -24.8434 2.00000
15 -24.7544 2.00000
16 -24.7478 2.00000
17 -24.2198 2.00000
18 -24.2115 2.00000
19 -24.1721 2.00000
20 -24.1400 2.00000
21 -24.0620 2.00000
22 -24.0302 2.00000
23 -23.5719 2.00000
24 -23.5423 2.00000
25 -23.4048 2.00000
26 -23.3883 2.00000
27 -22.9565 2.00000
28 -22.9504 2.00000
29 -22.3185 2.00000
30 -22.3150 2.00000
31 -21.6666 2.00000
32 -21.6325 2.00000
33 -21.4023 2.00000
34 -21.3690 2.00000
35 -20.7927 2.00000
36 -20.7409 2.00000
37 -20.5955 2.00000
38 -20.5910 2.00000
39 -20.4092 2.00000
40 -20.4044 2.00000
41 -14.6592 2.00000
42 -14.5446 2.00000
43 -14.2164 2.00000
44 -14.1975 2.00000
45 -14.0769 2.00000
46 -14.0726 2.00000
47 -13.4921 2.00000
48 -13.4892 2.00000
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50 -13.1928 2.00000
51 -13.1616 2.00000
52 -13.0073 2.00000
53 -12.7868 2.00000
54 -12.5378 2.00000
55 -12.1434 2.00000
56 -12.1202 2.00000
57 -11.7362 2.00000
58 -11.7282 2.00000
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60 -11.5669 2.00000
61 -11.5087 2.00000
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63 -11.2228 2.00000
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66 -11.0635 2.00000
67 -10.9906 2.00000
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69 -10.9024 2.00000
70 -10.8009 2.00000
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115 -7.2760 2.00000
116 -7.2743 2.00000
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120 -7.0900 2.00000
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122 -6.9950 2.00000
123 -6.5247 2.00000
124 -6.4707 2.00000
125 -6.2575 2.00000
126 -6.2321 2.00000
127 -6.1810 2.00000
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155 -2.5816 2.00000
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157 -2.3594 1.99037
158 -2.3469 1.97465
159 -2.2911 1.48820
160 -2.2892 1.45382
161 -2.2890 1.45014
162 -1.4478 0.00000
163 -0.9652 0.00000
164 -0.4199 0.00000
165 -0.2677 0.00000
166 0.2257 0.00000
167 0.4267 0.00000
168 1.1379 0.00000
169 1.1804 0.00000
170 1.6774 0.00000
171 1.8523 0.00000
172 2.0385 0.00000
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187 3.4192 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289744
Edisp (eV): -4.93626
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
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Hartree 81842.30063 82062.86374-76030.15277 -152.72168 485.77448 196.40203
E(xc) -1467.88168 -1469.95552 -1470.36525 -0.84040 3.16678 0.91514
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Total 0.30041 -0.59001 -3.04775 0.74865 -1.56175 0.04572
in kB 0.25932 -0.50930 -2.63083 0.64624 -1.34810 0.03946
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-----------------------------------------------------------------------------------------------
0.615E+02 -.266E+02 -.119E+03 0.647E-12 0.601E-12 0.650E-11 -.615E+02 0.267E+02 0.121E+03 -.264E-02 -.306E-01 -.237E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.077293 -0.024048 -1.332394
3.60523 4.95029 15.29500 -0.077293 -0.024048 -1.332394
6.77270 8.93799 21.15878 -0.034206 0.023234 -0.041357
3.16746 3.98769 21.15878 -0.034206 0.023234 -0.041357
3.21883 8.14413 18.34643 0.001749 -0.079002 -0.040336
3.99071 1.77351 12.34881 -0.463120 0.327600 -1.661273
6.82406 3.19383 18.34643 0.001749 -0.079002 -0.040336
0.38547 6.72381 12.34881 -0.463120 0.327600 -1.661273
0.68123 2.19048 18.68303 0.020433 0.057980 -0.097899
6.53042 7.73288 12.04996 0.464945 -0.283626 0.308922
4.28647 7.14077 18.68303 0.020433 0.057980 -0.097899
2.92519 2.78258 12.04996 0.464945 -0.283626 0.308922
3.18381 9.17305 19.44077 -0.030677 0.005593 0.030518
4.03060 0.75340 11.27865 0.007666 0.416396 0.504081
6.78904 4.22275 19.44077 -0.030677 0.005593 0.030518
0.42537 5.70369 11.27865 0.007666 0.416396 0.504081
3.53974 8.77816 17.05023 -0.073127 -0.057851 0.153619
3.67347 1.12733 13.66933 -0.002207 -0.362446 1.356948
7.14497 3.82787 17.05023 -0.073127 -0.057851 0.153619
0.06823 6.07763 13.66933 -0.002207 -0.362446 1.356948
1.90197 7.45603 18.28467 0.061071 -0.020619 -0.038498
5.31508 2.45511 12.46706 0.075501 0.071489 0.439874
5.50720 2.50574 18.28467 0.061071 -0.020619 -0.038498
1.70985 7.40541 12.46706 0.075501 0.071489 0.439874
1.58847 0.70781 16.38946 0.062050 0.065729 0.540899
5.62200 9.19278 14.20054 0.060589 0.088098 0.691066
5.19370 5.65810 16.38946 0.062050 0.065729 0.540899
2.01677 4.24249 14.20054 0.060589 0.088098 0.691066
2.37590 5.00233 16.95806 -0.110741 0.100436 0.514460
4.83457 4.89826 13.63194 -0.108862 -0.020329 0.648797
5.98113 0.05203 16.95806 -0.110741 0.100436 0.514460
1.22934 9.84856 13.63194 -0.108862 -0.020329 0.648797
0.40072 7.92713 15.79183 0.242853 0.176633 0.993400
6.80975 1.97346 14.79817 0.093070 0.061481 0.917150
4.00595 2.97683 15.79183 0.242853 0.176633 0.993400
3.20452 6.92376 14.79817 0.093070 0.061481 0.917150
1.05925 0.32955 20.50147 -0.051614 0.015938 0.112690
1.07138 7.63418 22.04450 0.050227 0.136123 -0.051602
4.66448 5.27985 20.50147 -0.051614 0.015938 0.112690
4.67661 2.68388 22.04450 0.050227 0.136123 -0.051602
1.69696 5.22890 20.57037 -0.013126 0.009234 -0.011390
1.81426 2.58183 22.06728 0.047248 0.020613 -0.040881
5.30220 0.27861 20.57037 -0.013126 0.009234 -0.011390
5.41950 7.53213 22.06728 0.047248 0.020613 -0.040881
3.18340 5.14183 23.00611 -0.003357 -0.016155 -0.058276
3.18683 2.77971 19.53910 0.053204 0.040200 0.004483
6.78864 0.19153 23.00611 -0.003357 -0.016155 -0.058276
6.79207 7.73001 19.53910 0.053204 0.040200 0.004483
1.35905 1.22616 17.19492 0.166373 -0.155242 -0.227560
5.85142 8.67443 13.39508 0.021422 -0.247047 -0.487065
4.96429 6.17645 17.19492 0.166373 -0.155242 -0.227560
2.24618 3.72414 13.39508 0.021422 -0.247047 -0.487065
2.33469 0.09726 16.61138 -0.173356 0.197201 -0.098301
4.87578 9.80333 13.97862 -0.113875 0.128444 -0.237456
5.93992 5.04756 16.61138 -0.173356 0.197201 -0.098301
1.27055 4.85303 13.97862 -0.113875 0.128444 -0.237456
1.51617 4.51888 16.87672 0.166093 0.090309 -0.122619
5.69430 5.38171 13.71328 0.118002 0.121800 -0.272304
5.12141 9.46917 16.87672 0.166093 0.090309 -0.122619
2.08906 0.43142 13.71328 0.118002 0.121800 -0.272304
2.18513 5.81929 17.47167 -0.016857 -0.137744 -0.159725
5.02534 4.08130 13.11833 0.008062 -0.125542 -0.279619
5.79037 0.86900 17.47167 -0.016857 -0.137744 -0.159725
1.42010 9.03159 13.11833 0.008062 -0.125542 -0.279619
0.98930 7.66266 16.53308 -0.217340 0.023199 -0.515286
6.22117 2.23793 14.05692 -0.127101 0.055894 -0.593986
4.59454 2.71236 16.53308 -0.217340 0.023199 -0.515286
2.61593 7.18823 14.05692 -0.127101 0.055894 -0.593986
0.26598 7.16896 15.18459 -0.032477 -0.378781 -0.647944
6.94449 2.73163 15.40541 -0.023249 -0.182999 -0.513323
3.87121 2.21866 15.18459 -0.032477 -0.378781 -0.647944
3.33926 7.68193 15.40541 -0.023249 -0.182999 -0.513323
0.73605 0.96660 19.79482 -0.055233 0.050582 -0.036117
0.66351 7.08139 22.74697 -0.108045 -0.026569 0.069883
4.34129 5.91690 19.79482 -0.055233 0.050582 -0.036117
4.26874 2.13110 22.74697 -0.108045 -0.026569 0.069883
1.87968 9.80822 20.08181 -0.014061 -0.016427 0.041140
1.88892 8.01049 22.44820 0.023246 0.019104 -0.024431
5.48492 4.85793 20.08181 -0.014061 -0.016427 0.041140
5.49415 3.06019 22.44820 0.023246 0.019104 -0.024431
0.92010 4.93942 20.00200 0.023620 -0.080865 0.137922
0.99267 2.92908 22.47508 0.063751 -0.016851 -0.015746
4.52533 -0.01088 20.00200 0.023620 -0.080865 0.137922
4.59790 7.87937 22.47508 0.063751 -0.016851 -0.015746
1.53189 6.14848 20.85839 0.021146 0.022165 -0.011615
1.54155 1.78516 21.53229 0.059623 -0.064753 -0.023880
5.13713 1.19819 20.85839 0.021146 0.022165 -0.011615
5.14678 6.73545 21.53229 0.059623 -0.064753 -0.023880
2.38698 5.19732 23.57763 0.026174 -0.045468 0.030296
2.36676 2.67238 18.99769 -0.053076 0.001430 0.033520
5.99222 0.24703 23.57763 0.026174 -0.045468 0.030296
5.97199 7.62267 18.99769 -0.053076 0.001430 0.033520
0.35519 0.21261 23.60333 -0.018552 -0.007923 0.013607
0.37656 7.70163 18.94047 -0.016565 0.023383 0.097606
3.96043 5.16291 23.60333 -0.018552 -0.007923 0.013607
3.98180 2.75134 18.94047 -0.016565 0.023383 0.097606
-----------------------------------------------------------------------------------
total drift: -0.002178 0.004723 -0.001309
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6753066692 eV
energy without entropy= -500.6069159250 energy(sigma->0) = -500.64111130
d Force = 0.2479319E-02[ 0.887E-05, 0.495E-02] d Energy = 0.2511911E-02-0.326E-04
d Force = 0.1075368E+02[ 0.108E+02, 0.107E+02] d Ewald = 0.1075368E+02-0.413E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4176260E-02 (-0.5106979E-01)
number of electron 319.9999995 magnetization
augmentation part 24.2870048 magnetization
free energy = -0.495743230886E+03 energy without entropy= -0.495674925326E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.8426859E-03 (-0.1069761E-02)
number of electron 319.9999995 magnetization
augmentation part 24.2845045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8024
0.8024
free energy = -0.495744073572E+03 energy without entropy= -0.495675713013E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6587000E-03 (-0.1136945E-03)
number of electron 319.9999995 magnetization
augmentation part 24.3079455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4774
0.8191 0.1356
free energy = -0.495744732272E+03 energy without entropy= -0.495678325959E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4548372E-05 (-0.7137892E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2659566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
1.9526 0.9659 0.0487
free energy = -0.495744727723E+03 energy without entropy= -0.495675955878E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1596418E-02 (-0.1431278E-02)
number of electron 319.9999995 magnetization
augmentation part 24.2624811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7735
2.0384 0.9623 0.0496 0.0437
free energy = -0.495746324142E+03 energy without entropy= -0.495678664897E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2359893E-02 (-0.5590857E-03)
number of electron 319.9999995 magnetization
augmentation part 24.2865876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
2.2276 0.9216 0.5313 0.0499 0.0450
free energy = -0.495743964249E+03 energy without entropy= -0.495675675296E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1152314E-04 (-0.1213365E-04)
number of electron 319.9999995 magnetization
augmentation part 24.2858058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
2.4467 0.8920 0.8920 0.3360 0.0498 0.0449
free energy = -0.495743975772E+03 energy without entropy= -0.495675690612E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2323166E-05 (-0.3728027E-05)
number of electron 319.9999995 magnetization
augmentation part 24.2858058 magnetization
free energy = -0.495743973449E+03 energy without entropy= -0.495675641863E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.2142 92 -43.5149 93 -45.2386 94 -43.3388 95 -45.2386
96 -43.3388
E-fermi : -2.2669 XC(G=0): -4.4432 alpha+bet : -3.1374
Fermi energy: -2.2669332171
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289732
Edisp (eV): -4.93618
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77007.06911 76985.58290-83315.25530 -281.24952 1035.61270 392.26080
Hartree 81840.18011 82060.57716-76026.37351 -152.39294 485.25376 196.48396
E(xc) -1467.90925 -1469.98237 -1470.39621 -0.83863 3.16113 0.91388
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n-local -844.91141 -845.05755 -848.62689 1.01962 4.56341 1.24542
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vdW -6.74868 -6.97850 -6.26894 0.04449 0.15473 0.02620
-------------------------------------------------------------------------------------
Total 0.45872 -0.46468 -2.91356 0.72349 -1.64730 0.03493
in kB 0.39597 -0.40111 -2.51500 0.62452 -1.42196 0.03015
external pressure = -0.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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0.172E+02 -.416E+02 -.425E+02 -.187E+02 0.482E+02 0.465E+02 0.139E+01 -.665E+01 -.419E+01 0.810E-04 0.288E-03 -.647E-02
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0.220E+02 -.215E+02 0.159E+03 -.268E+02 0.235E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 0.208E-03 0.142E-04 -.347E-02
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0.220E+02 -.215E+02 0.159E+03 -.268E+02 0.235E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 -.196E-02 -.866E-04 -.658E-02
0.150E+02 0.533E+02 0.970E+02 -.163E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.214E-04 -.105E-03 -.735E-02
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0.150E+02 0.533E+02 0.970E+02 -.163E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.154E-03 -.116E-03 -.483E-02
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0.228E+02 -.269E+02 -.604E+02 -.252E+02 0.315E+02 0.554E+02 0.237E+01 -.459E+01 0.501E+01 -.288E-03 0.879E-04 -.614E-02
0.307E+02 0.495E+02 -.234E+03 -.343E+02 -.540E+02 0.240E+03 0.350E+01 0.454E+01 -.558E+01 -.141E-02 -.237E-03 -.103E-02
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0.113E+02 -.624E+02 -.151E+03 -.126E+02 0.702E+02 0.153E+03 0.130E+01 -.775E+01 -.242E+01 0.389E-04 -.206E-03 -.603E-02
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0.690E+02 -.627E+01 -.226E+03 -.755E+02 0.669E+01 0.231E+03 0.659E+01 -.459E+00 -.453E+01 -.389E-03 -.486E-03 0.887E-03
0.383E+02 0.589E+01 -.253E+02 -.448E+02 -.678E+01 0.211E+02 0.655E+01 0.883E+00 0.420E+01 -.178E-03 0.246E-03 -.630E-02
0.690E+02 -.627E+01 -.226E+03 -.755E+02 0.669E+01 0.231E+03 0.659E+01 -.459E+00 -.453E+01 -.388E-03 -.493E-03 0.888E-03
0.383E+02 0.589E+01 -.253E+02 -.448E+02 -.678E+01 0.211E+02 0.655E+01 0.883E+00 0.420E+01 -.154E-03 0.203E-03 -.645E-02
-.677E+02 -.430E+01 -.229E+03 0.741E+02 0.451E+01 0.233E+03 -.653E+01 -.206E+00 -.479E+01 0.934E-03 -.719E-04 0.892E-03
-.351E+02 0.225E+01 -.252E+02 0.412E+02 -.249E+01 0.208E+02 -.612E+01 0.247E+00 0.448E+01 -.492E-05 0.193E-03 -.643E-02
-.677E+02 -.430E+01 -.229E+03 0.741E+02 0.451E+01 0.233E+03 -.653E+01 -.206E+00 -.479E+01 0.933E-03 -.652E-04 0.890E-03
-.351E+02 0.225E+01 -.252E+02 0.412E+02 -.249E+01 0.208E+02 -.612E+01 0.247E+00 0.448E+01 -.506E-05 0.246E-03 -.625E-02
-----------------------------------------------------------------------------------------------
0.615E+02 -.264E+02 -.120E+03 0.156E-12 -.239E-12 0.155E-11 -.615E+02 0.265E+02 0.122E+03 -.400E-02 -.143E-01 -.148E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.077732 -0.024384 -1.334301
3.60523 4.95029 15.29500 -0.077732 -0.024384 -1.334301
6.77220 8.93766 21.15875 -0.028872 0.033016 -0.035229
3.16697 3.98736 21.15875 -0.028872 0.033016 -0.035229
3.21901 8.14354 18.34811 -0.037516 -0.044748 0.014556
3.99071 1.77351 12.34881 -0.463049 0.329126 -1.668041
6.82425 3.19324 18.34811 -0.037516 -0.044748 0.014556
0.38547 6.72381 12.34881 -0.463049 0.329126 -1.668041
0.68118 2.19199 18.68341 0.078689 -0.002254 -0.072999
6.53042 7.73288 12.04996 0.466481 -0.285678 0.311120
4.28642 7.14229 18.68341 0.078689 -0.002254 -0.072999
2.92519 2.78258 12.04996 0.466481 -0.285678 0.311120
3.18325 9.17230 19.44259 -0.032123 0.011584 0.045269
4.03060 0.75340 11.27865 0.006804 0.418134 0.507001
6.78849 4.22200 19.44259 -0.032123 0.011584 0.045269
0.42537 5.70369 11.27865 0.006804 0.418134 0.507001
3.53839 8.77770 17.05414 -0.045988 -0.011464 0.057039
3.67347 1.12733 13.66933 -0.002301 -0.362906 1.360012
7.14363 3.82740 17.05414 -0.045988 -0.011464 0.057039
0.06823 6.07763 13.66933 -0.002301 -0.362906 1.360012
1.90345 7.45525 18.28657 0.013643 -0.046878 -0.037769
5.31508 2.45511 12.46706 0.076154 0.071717 0.443074
5.50869 2.50496 18.28657 0.013643 -0.046878 -0.037769
1.70985 7.40541 12.46706 0.076154 0.071717 0.443074
1.58847 0.70781 16.38946 0.062756 0.066555 0.542059
5.62200 9.19278 14.20054 0.060480 0.088131 0.692312
5.19370 5.65810 16.38946 0.062756 0.066555 0.542059
2.01677 4.24249 14.20054 0.060480 0.088131 0.692312
2.37590 5.00233 16.95806 -0.115488 0.097437 0.511751
4.83457 4.89826 13.63194 -0.109059 -0.019726 0.650251
5.98113 0.05203 16.95806 -0.115488 0.097437 0.511751
1.22934 9.84856 13.63194 -0.109059 -0.019726 0.650251
0.40072 7.92713 15.79183 0.244007 0.176966 0.996504
6.80975 1.97346 14.79817 0.094450 0.063359 0.920804
4.00595 2.97683 15.79183 0.244007 0.176966 0.996504
3.20452 6.92376 14.79817 0.094450 0.063359 0.920804
1.05756 0.32962 20.50210 -0.035259 0.053651 0.056455
1.07153 7.63655 22.04446 0.019232 0.088111 0.002721
4.66279 5.27992 20.50210 -0.035259 0.053651 0.056455
4.67677 2.68625 22.04446 0.019232 0.088111 0.002721
1.69684 5.22840 20.57079 -0.016587 0.019202 -0.005773
1.81572 2.58149 22.06625 0.045469 -0.004867 -0.055915
5.30208 0.27810 20.57079 -0.016587 0.019202 -0.005773
5.42095 7.53178 22.06625 0.045469 -0.004867 -0.055915
3.18332 5.14212 23.00584 -0.003567 -0.012199 -0.012526
3.18690 2.78079 19.53986 0.025271 0.026551 -0.019250
6.78856 0.19183 23.00584 -0.003567 -0.012199 -0.012526
6.79213 7.73108 19.53986 0.025271 0.026551 -0.019250
1.35905 1.22616 17.19492 0.167489 -0.156589 -0.228992
5.85142 8.67443 13.39508 0.021878 -0.247672 -0.488220
4.96429 6.17645 17.19492 0.167489 -0.156589 -0.228992
2.24618 3.72414 13.39508 0.021878 -0.247672 -0.488220
2.33469 0.09726 16.61138 -0.174914 0.197214 -0.095697
4.87578 9.80333 13.97862 -0.114321 0.128979 -0.237995
5.93992 5.04756 16.61138 -0.174914 0.197214 -0.095697
1.27055 4.85303 13.97862 -0.114321 0.128979 -0.237995
1.51617 4.51888 16.87672 0.168843 0.091913 -0.120977
5.69430 5.38171 13.71328 0.118278 0.122076 -0.272804
5.12141 9.46917 16.87672 0.168843 0.091913 -0.120977
2.08906 0.43142 13.71328 0.118278 0.122076 -0.272804
2.18513 5.81929 17.47167 -0.017341 -0.136669 -0.157572
5.02534 4.08130 13.11833 0.008088 -0.126612 -0.280249
5.79037 0.86900 17.47167 -0.017341 -0.136669 -0.157572
1.42010 9.03159 13.11833 0.008088 -0.126612 -0.280249
0.98930 7.66266 16.53308 -0.217277 0.023083 -0.515666
6.22117 2.23793 14.05692 -0.128203 0.056618 -0.595767
4.59454 2.71236 16.53308 -0.217277 0.023083 -0.515666
2.61593 7.18823 14.05692 -0.128203 0.056618 -0.595767
0.26598 7.16896 15.18459 -0.032454 -0.379852 -0.649259
6.94449 2.73163 15.40541 -0.023767 -0.183977 -0.514727
3.87121 2.21866 15.18459 -0.032454 -0.379852 -0.649259
3.33926 7.68193 15.40541 -0.023767 -0.183977 -0.514727
0.73612 0.96833 19.79387 -0.044411 0.015846 0.004685
0.66109 7.08324 22.74754 -0.068192 0.018613 0.015027
4.34135 5.91863 19.79387 -0.044411 0.015846 0.004685
4.26633 2.13295 22.74754 -0.068192 0.018613 0.015027
1.87937 9.80890 20.08274 -0.031833 -0.015402 0.050689
1.89012 8.01080 22.44810 0.014953 0.015181 -0.024027
5.48460 4.85861 20.08274 -0.031833 -0.015402 0.050689
5.49536 3.06050 22.44810 0.014953 0.015181 -0.024027
0.91891 4.93834 20.00471 0.015395 -0.090859 0.124846
0.99452 2.92871 22.47467 0.059981 -0.022138 -0.017848
4.52415 -0.01195 20.00471 0.015395 -0.090859 0.124846
4.59975 7.87901 22.47467 0.059981 -0.022138 -0.017848
1.53138 6.14862 20.85630 0.027892 0.024427 -0.005897
1.54367 1.78365 21.53091 0.058554 -0.038770 -0.004115
5.13662 1.19833 20.85630 0.027892 0.024427 -0.005897
5.14890 6.73395 21.53091 0.058554 -0.038770 -0.004115
2.38674 5.19571 23.57860 0.052213 -0.046362 0.009785
2.36710 2.67182 18.99753 -0.041887 0.007416 0.050594
5.99198 0.24541 23.57860 0.052213 -0.046362 0.009785
5.97233 7.62211 18.99753 -0.041887 0.007416 0.050594
0.35568 0.21223 23.60365 -0.046340 -0.009342 -0.009701
0.37578 7.70172 18.94086 0.001481 0.024441 0.094761
3.96092 5.16252 23.60365 -0.046340 -0.009342 -0.009701
3.98101 2.75143 18.94086 0.001481 0.024441 0.094761
-----------------------------------------------------------------------------------
total drift: -0.000427 0.001306 0.000546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6801553089 eV
energy without entropy= -500.6118237228 energy(sigma->0) = -500.64598952
d Force = 0.4833407E-02[ 0.383E-02, 0.583E-02] d Energy = 0.4848640E-02-0.152E-04
d Force = 0.1016094E+01[ 0.101E+01, 0.102E+01] d Ewald = 0.1016096E+01-0.224E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004849 1 .order -0.004833 -0.005833 -0.003834
(g-gl).g = 0.197E-01 g.g = 0.196E-01 gl.gl = 0.654E-01
g(Force) = 0.196E-01 g(Stress)= 0.000E+00 ortho = 0.484E-04
gamma = 0.30190
trial = 0.29731
opt step = 0.86781 (harmonic = 0.86781) maximal distance =0.01142608
next E = -500.683819 (d E = -0.00851)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1153300E-02 (-0.1881732E+00)
number of electron 320.0000000 magnetization
augmentation part 24.2889101 magnetization
free energy = -0.495745129072E+03 energy without entropy= -0.495676857326E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3141079E-02 (-0.3902259E-02)
number of electron 320.0000000 magnetization
augmentation part 24.2957697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
0.7773
free energy = -0.495748270152E+03 energy without entropy= -0.495680599366E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1258644E-01 (-0.4865088E-03)
number of electron 320.0000000 magnetization
augmentation part 24.2032023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4682
0.8520 0.0843
free energy = -0.495760856591E+03 energy without entropy= -0.495697205154E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1224962E-01 (-0.2335549E-02)
number of electron 320.0000000 magnetization
augmentation part 24.3061416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
0.8504 0.8504 0.0590
free energy = -0.495748606967E+03 energy without entropy= -0.495682110360E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.1989150E-01 (-0.1380924E-01)
number of electron 320.0000000 magnetization
augmentation part 24.3143405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
2.0704 0.9594 0.0553 0.0731
free energy = -0.495768498472E+03 energy without entropy= -0.495713410049E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.2066057E-01 (-0.2406502E-02)
number of electron 320.0000000 magnetization
augmentation part 24.2866723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8014
2.2565 0.9246 0.6963 0.0559 0.0735
free energy = -0.495747837901E+03 energy without entropy= -0.495679661106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8496088E-05 (-0.8324835E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2880279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
2.3858 0.8661 0.8661 0.3930 0.0559 0.0735
free energy = -0.495747829405E+03 energy without entropy= -0.495679495491E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4812206E-05 (-0.9943154E-05)
number of electron 320.0000000 magnetization
augmentation part 24.2880279 magnetization
free energy = -0.495747824592E+03 energy without entropy= -0.495679714913E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -96.3444 7 -99.9592 8 -96.3443 9 -79.7179 10 -76.1531
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91 -45.1879 92 -43.5145 93 -45.2116 94 -43.3547 95 -45.2116
96 -43.3547
E-fermi : -2.2654 XC(G=0): -4.4459 alpha+bet : -3.1374
Fermi energy: -2.2653955530
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289746
Edisp (eV): -4.93605
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77003.56044 76980.95650-83309.05944 -280.17436 1031.98686 391.87331
Hartree 81836.35963 82056.57174-76019.22815 -151.88160 484.27489 196.66602
E(xc) -1467.96267 -1470.03429 -1470.45593 -0.83509 3.15004 0.91132
Local ************************155054.42012 397.16815 -1366.35748 -531.18951
n-local -844.75235 -844.96143 -848.48197 1.03223 4.42889 1.24469
augment 207.50517 214.02677 214.57202 2.40472 -10.20361 -3.97690
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.74966 -6.98028 -6.26920 0.04162 0.15537 0.02748
-------------------------------------------------------------------------------------
Total 0.87584 -0.15312 -2.64885 0.71504 -1.83595 -0.00795
in kB 0.75603 -0.13217 -2.28650 0.61723 -1.58479 -0.00687
external pressure = -0.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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0.173E+02 -.416E+02 -.423E+02 -.187E+02 0.481E+02 0.464E+02 0.139E+01 -.665E+01 -.419E+01 0.498E-03 -.198E-03 0.433E-02
-.183E+02 0.357E+02 0.179E+03 0.197E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 -.113E-02 -.500E-02 0.290E-02
0.173E+02 -.416E+02 -.423E+02 -.187E+02 0.481E+02 0.464E+02 0.139E+01 -.665E+01 -.419E+01 0.342E-03 0.362E-03 0.386E-02
-.183E+02 0.357E+02 0.179E+03 0.197E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 0.241E-02 0.582E-02 0.475E-02
-.289E+02 0.219E+02 -.239E+02 0.335E+02 -.239E+02 0.295E+02 -.479E+01 0.199E+01 -.612E+01 0.792E-04 0.455E-03 0.509E-02
0.220E+02 -.215E+02 0.159E+03 -.268E+02 0.235E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 -.143E-02 0.465E-04 0.171E-02
-.289E+02 0.219E+02 -.239E+02 0.335E+02 -.239E+02 0.295E+02 -.479E+01 0.199E+01 -.612E+01 -.489E-04 0.498E-04 0.353E-02
0.220E+02 -.215E+02 0.159E+03 -.268E+02 0.235E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 0.227E-02 0.156E-03 0.725E-02
0.150E+02 0.533E+02 0.970E+02 -.163E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 0.183E-03 0.453E-03 0.814E-02
-.158E+02 -.558E+02 0.352E+02 0.171E+02 0.618E+02 -.306E+02 -.129E+01 -.622E+01 -.507E+01 -.425E-03 -.804E-03 0.384E-02
0.150E+02 0.533E+02 0.970E+02 -.163E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 0.392E-03 0.621E-03 0.389E-02
-.158E+02 -.558E+02 0.352E+02 0.171E+02 0.618E+02 -.306E+02 -.129E+01 -.622E+01 -.507E+01 0.187E-03 -.674E-04 0.550E-02
0.224E+02 -.266E+02 -.605E+02 -.247E+02 0.311E+02 0.557E+02 0.231E+01 -.454E+01 0.496E+01 -.610E-03 0.409E-03 0.373E-02
0.307E+02 0.493E+02 -.234E+03 -.342E+02 -.536E+02 0.239E+03 0.348E+01 0.448E+01 -.550E+01 -.621E-04 0.619E-03 0.185E-02
0.224E+02 -.266E+02 -.605E+02 -.247E+02 0.311E+02 0.557E+02 0.231E+01 -.454E+01 0.496E+01 -.612E-03 0.280E-03 0.383E-02
0.307E+02 0.493E+02 -.234E+03 -.342E+02 -.536E+02 0.239E+03 0.348E+01 0.448E+01 -.550E+01 -.616E-04 0.627E-03 0.183E-02
-.411E+02 0.176E+02 -.945E+02 0.466E+02 -.204E+02 0.918E+02 -.554E+01 0.283E+01 0.272E+01 0.614E-03 -.680E-03 0.368E-02
-.723E+02 -.324E+02 -.204E+03 0.790E+02 0.355E+02 0.207E+03 -.660E+01 -.301E+01 -.306E+01 -.472E-03 0.778E-03 0.167E-02
-.411E+02 0.176E+02 -.945E+02 0.466E+02 -.204E+02 0.918E+02 -.554E+01 0.283E+01 0.272E+01 0.603E-03 -.822E-03 0.369E-02
-.723E+02 -.324E+02 -.204E+03 0.790E+02 0.355E+02 0.207E+03 -.660E+01 -.301E+01 -.306E+01 -.478E-03 0.767E-03 0.164E-02
0.382E+02 0.666E+01 -.767E+02 -.438E+02 -.891E+01 0.727E+02 0.552E+01 0.216E+01 0.405E+01 -.310E-03 -.752E-03 0.362E-02
0.710E+02 -.312E+02 -.209E+03 -.776E+02 0.341E+02 0.212E+03 0.664E+01 -.294E+01 -.345E+01 -.397E-03 0.487E-03 0.197E-02
0.382E+02 0.666E+01 -.767E+02 -.438E+02 -.891E+01 0.727E+02 0.552E+01 0.216E+01 0.405E+01 -.315E-03 -.604E-03 0.359E-02
0.710E+02 -.312E+02 -.209E+03 -.776E+02 0.341E+02 0.212E+03 0.664E+01 -.294E+01 -.345E+01 -.397E-03 0.495E-03 0.200E-02
0.114E+02 -.626E+02 -.151E+03 -.127E+02 0.704E+02 0.153E+03 0.131E+01 -.776E+01 -.238E+01 -.962E-04 0.120E-04 0.316E-02
0.138E+02 0.494E+02 -.127E+03 -.157E+02 -.554E+02 0.123E+03 0.185E+01 0.604E+01 0.402E+01 0.695E-03 0.151E-03 0.263E-02
0.114E+02 -.626E+02 -.151E+03 -.127E+02 0.704E+02 0.153E+03 0.131E+01 -.776E+01 -.238E+01 -.102E-03 0.696E-04 0.309E-02
0.138E+02 0.494E+02 -.127E+03 -.157E+02 -.554E+02 0.123E+03 0.185E+01 0.604E+01 0.402E+01 0.691E-03 0.132E-03 0.268E-02
0.688E+02 -.600E+01 -.226E+03 -.753E+02 0.639E+01 0.231E+03 0.655E+01 -.427E+00 -.452E+01 0.142E-03 -.102E-03 0.213E-03
0.380E+02 0.617E+01 -.251E+02 -.446E+02 -.707E+01 0.210E+02 0.651E+01 0.904E+00 0.420E+01 -.408E-03 0.446E-03 0.369E-02
0.688E+02 -.600E+01 -.226E+03 -.753E+02 0.639E+01 0.231E+03 0.655E+01 -.427E+00 -.452E+01 0.138E-03 -.894E-04 0.212E-03
0.380E+02 0.617E+01 -.251E+02 -.446E+02 -.707E+01 0.210E+02 0.651E+01 0.904E+00 0.420E+01 -.449E-03 0.515E-03 0.396E-02
-.675E+02 -.424E+01 -.229E+03 0.739E+02 0.444E+01 0.233E+03 -.649E+01 -.196E+00 -.476E+01 0.106E-03 -.113E-03 0.991E-04
-.352E+02 0.241E+01 -.248E+02 0.413E+02 -.267E+01 0.204E+02 -.613E+01 0.262E+00 0.451E+01 0.172E-03 0.498E-03 0.419E-02
-.675E+02 -.424E+01 -.229E+03 0.739E+02 0.444E+01 0.233E+03 -.649E+01 -.196E+00 -.476E+01 0.105E-03 -.126E-03 0.999E-04
-.352E+02 0.241E+01 -.248E+02 0.413E+02 -.267E+01 0.204E+02 -.613E+01 0.262E+00 0.451E+01 0.173E-03 0.411E-03 0.388E-02
-----------------------------------------------------------------------------------------------
0.612E+02 -.261E+02 -.124E+03 -.341E-12 -.342E-13 -.289E-11 -.613E+02 0.261E+02 0.123E+03 0.770E-01 0.477E-01 0.126E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.078575 -0.025211 -1.337999
3.60523 4.95029 15.29500 -0.078575 -0.025211 -1.337999
6.77126 8.93702 21.15869 -0.018538 0.051942 -0.023563
3.16602 3.98673 21.15869 -0.018538 0.051942 -0.023563
3.21936 8.14240 18.35132 -0.114168 0.020843 0.124402
3.99071 1.77351 12.34881 -0.467870 0.328284 -1.685663
6.82460 3.19211 18.35132 -0.114168 0.020843 0.124402
0.38547 6.72381 12.34881 -0.467870 0.328284 -1.685663
0.68108 2.19491 18.68415 0.192574 -0.119419 -0.025434
6.53042 7.73288 12.04996 0.470682 -0.288899 0.317581
4.28632 7.14520 18.68415 0.192574 -0.119419 -0.025434
2.92519 2.78258 12.04996 0.470682 -0.288899 0.317581
3.18219 9.17086 19.44609 -0.034938 0.023942 0.074128
4.03060 0.75340 11.27865 0.008143 0.424259 0.517589
6.78743 4.22056 19.44609 -0.034938 0.023942 0.074128
0.42537 5.70369 11.27865 0.008143 0.424259 0.517589
3.53581 8.77680 17.06165 0.006983 0.080253 -0.133580
3.67347 1.12733 13.66933 -0.002559 -0.364451 1.367163
7.14104 3.82651 17.06165 0.006983 0.080253 -0.133580
0.06823 6.07763 13.66933 -0.002559 -0.364451 1.367163
1.90631 7.45375 18.29022 -0.078962 -0.098516 -0.037021
5.31508 2.45511 12.46706 0.074947 0.071030 0.447143
5.51155 2.50345 18.29022 -0.078962 -0.098516 -0.037021
1.70985 7.40541 12.46706 0.074947 0.071030 0.447143
1.58847 0.70781 16.38946 0.063875 0.068201 0.543955
5.62200 9.19278 14.20054 0.060271 0.088518 0.695530
5.19370 5.65810 16.38946 0.063875 0.068201 0.543955
2.01677 4.24249 14.20054 0.060271 0.088518 0.695530
2.37590 5.00233 16.95806 -0.124499 0.091841 0.506722
4.83457 4.89826 13.63194 -0.109743 -0.018980 0.652906
5.98113 0.05203 16.95806 -0.124499 0.091841 0.506722
1.22934 9.84856 13.63194 -0.109743 -0.018980 0.652906
0.40072 7.92713 15.79183 0.246279 0.178019 1.002533
6.80975 1.97346 14.79817 0.096903 0.066694 0.927517
4.00595 2.97683 15.79183 0.246279 0.178019 1.002533
3.20452 6.92376 14.79817 0.096903 0.066694 0.927517
1.05432 0.32975 20.50331 -0.002665 0.125409 -0.049232
1.07183 7.64110 22.04439 -0.037390 -0.001210 0.105017
4.65956 5.28004 20.50331 -0.002665 0.125409 -0.049232
4.67706 2.69080 22.04439 -0.037390 -0.001210 0.105017
1.69662 5.22743 20.57160 -0.023697 0.039126 0.004390
1.81851 2.58083 22.06427 0.041039 -0.052866 -0.084154
5.30185 0.27714 20.57160 -0.023697 0.039126 0.004390
5.42374 7.53112 22.06427 0.041039 -0.052866 -0.084154
3.18317 5.14268 23.00534 -0.004285 -0.004956 0.075274
3.18702 2.78285 19.54133 -0.026980 0.000598 -0.065503
6.78840 0.19238 23.00534 -0.004285 -0.004956 0.075274
6.79225 7.73314 19.54133 -0.026980 0.000598 -0.065503
1.35905 1.22616 17.19492 0.169793 -0.159223 -0.231641
5.85142 8.67443 13.39508 0.023497 -0.249343 -0.490817
4.96429 6.17645 17.19492 0.169793 -0.159223 -0.231641
2.24618 3.72414 13.39508 0.023497 -0.249343 -0.490817
2.33469 0.09726 16.61138 -0.177796 0.197268 -0.090696
4.87578 9.80333 13.97862 -0.115273 0.130256 -0.238906
5.93992 5.04756 16.61138 -0.177796 0.197268 -0.090696
1.27055 4.85303 13.97862 -0.115273 0.130256 -0.238906
1.51617 4.51888 16.87672 0.174120 0.094976 -0.117809
5.69430 5.38171 13.71328 0.119180 0.122644 -0.273677
5.12141 9.46917 16.87672 0.174120 0.094976 -0.117809
2.08906 0.43142 13.71328 0.119180 0.122644 -0.273677
2.18513 5.81929 17.47167 -0.018254 -0.134598 -0.153302
5.02534 4.08130 13.11833 0.008052 -0.128310 -0.281438
5.79037 0.86900 17.47167 -0.018254 -0.134598 -0.153302
1.42010 9.03159 13.11833 0.008052 -0.128310 -0.281438
0.98930 7.66266 16.53308 -0.217191 0.022861 -0.516432
6.22117 2.23793 14.05692 -0.130246 0.057923 -0.599060
4.59454 2.71236 16.53308 -0.217191 0.022861 -0.516432
2.61593 7.18823 14.05692 -0.130246 0.057923 -0.599060
0.26598 7.16896 15.18459 -0.032425 -0.382087 -0.652050
6.94449 2.73163 15.40541 -0.024700 -0.185813 -0.517426
3.87121 2.21866 15.18459 -0.032425 -0.382087 -0.652050
3.33926 7.68193 15.40541 -0.024700 -0.185813 -0.517426
0.73625 0.97166 19.79205 -0.024780 -0.049764 0.081861
0.65646 7.08678 22.74863 0.007803 0.103738 -0.088294
4.34148 5.92195 19.79205 -0.024780 -0.049764 0.081861
4.26170 2.13649 22.74863 0.007803 0.103738 -0.088294
1.87877 9.81021 20.08453 -0.065840 -0.013673 0.068866
1.89243 8.01138 22.44790 -0.002501 0.007093 -0.024163
5.48400 4.85991 20.08453 -0.065840 -0.013673 0.068866
5.49766 3.06109 22.44790 -0.002501 0.007093 -0.024163
0.91664 4.93629 20.00992 0.000114 -0.109883 0.100471
0.99807 2.92801 22.47388 0.053799 -0.032792 -0.022350
4.52187 -0.01401 20.00992 0.000114 -0.109883 0.100471
4.60331 7.87830 22.47388 0.053799 -0.032792 -0.022350
1.53041 6.14890 20.85228 0.041058 0.027864 0.004584
1.54774 1.78076 21.52827 0.056125 0.010713 0.033451
5.13565 1.19860 20.85228 0.041058 0.027864 0.004584
5.15297 6.73106 21.52827 0.056125 0.010713 0.033451
2.38628 5.19261 23.58046 0.102903 -0.047837 -0.029925
2.36775 2.67074 18.99724 -0.020445 0.019036 0.083613
5.99152 0.24232 23.58046 0.102903 -0.047837 -0.029925
5.97298 7.62104 18.99724 -0.020445 0.019036 0.083613
0.35663 0.21148 23.60428 -0.099656 -0.011940 -0.054246
0.37428 7.70190 18.94162 0.035837 0.026439 0.089684
3.96187 5.16178 23.60428 -0.099656 -0.011940 -0.054246
3.97951 2.75160 18.94162 0.035837 0.026439 0.089684
-----------------------------------------------------------------------------------
total drift: -0.003498 -0.003327 -0.002771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6838750180 eV
energy without entropy= -500.6157653385 energy(sigma->0) = -500.64982018
d Force = 0.3652454E-02[-0.526E-04, 0.736E-02] d Energy = 0.3719709E-02-0.673E-04
d Force = 0.1939128E+01[ 0.193E+01, 0.195E+01] d Ewald = 0.1939145E+01-0.168E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3156411E-02 (-0.2737789E-01)
number of electron 320.0000002 magnetization
augmentation part 24.2942979 magnetization
free energy = -0.495750985816E+03 energy without entropy= -0.495683063143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4932232E-02 (-0.6209706E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2331539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0674
0.0674
free energy = -0.495755918048E+03 energy without entropy= -0.495688223355E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4449631E-02 (-0.7953310E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2975989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4459
0.8371 0.0547
free energy = -0.495751468417E+03 energy without entropy= -0.495683739737E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1053914E-02 (-0.5862141E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2925523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3386
0.9089 0.0571 0.0497
free energy = -0.495752522331E+03 energy without entropy= -0.495685370915E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1102046E-02 (-0.4018932E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2889054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.6070 0.9773 0.0552 0.0468
free energy = -0.495751420285E+03 energy without entropy= -0.495683184493E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2284029E-05 (-0.1379472E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2917262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
2.0490 0.9758 0.4551 0.0552 0.0468
free energy = -0.495751418001E+03 energy without entropy= -0.495683338672E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4667720E-05 (-0.8691408E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2917262 magnetization
free energy = -0.495751413333E+03 energy without entropy= -0.495683260638E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5687 2 -41.5686 3 -44.7027 4 -44.7027 5 -99.9628
6 -96.3430 7 -99.9628 8 -96.3430 9 -79.7172 10 -76.1488
11 -79.7172 12 -76.1490 13 -79.7250 14 -76.0003 15 -79.7250
16 -76.0000 17 -79.4083 18 -76.5209 19 -79.4083 20 -76.5211
21 -79.5899 22 -76.3765 23 -79.5899 24 -76.3763 25 -78.8354
26 -76.9843 27 -78.8354 28 -76.9842 29 -78.8710 30 -76.6622
31 -78.8710 32 -76.6623 33 -78.3386 34 -77.7050 35 -78.3386
36 -77.7050 37 -80.4469 38 -81.8297 39 -80.4469 40 -81.8297
41 -80.3354 42 -81.0353 43 -80.3354 44 -81.0353 45 -81.6225
46 -80.1152 47 -81.6225 48 -80.1152 49 -42.6671 50 -40.2619
51 -42.6671 52 -40.2619 53 -42.4161 54 -40.3810 55 -42.4161
56 -40.3810 57 -42.3612 58 -40.0596 59 -42.3612 60 -40.0596
61 -42.6748 62 -40.1539 63 -42.6747 64 -40.1540 65 -42.3159
66 -40.9280 67 -42.3159 68 -40.9280 69 -41.5684 70 -41.6555
71 -41.5684 72 -41.6555 73 -43.5152 74 -45.2499 75 -43.5152
76 -45.2499 77 -43.3463 78 -45.2546 79 -43.3463 80 -45.2546
81 -43.3297 82 -44.8090 83 -43.3297 84 -44.8090 85 -44.1406
86 -44.1109 87 -44.1406 88 -44.1109 89 -45.1936 90 -43.5180
91 -45.1936 92 -43.5180 93 -45.2171 94 -43.3650 95 -45.2171
96 -43.3650
E-fermi : -2.2637 XC(G=0): -4.4432 alpha+bet : -3.1374
Fermi energy: -2.2637155789
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4215 2.00000
2 -28.4101 2.00000
3 -26.4200 2.00000
4 -26.3905 2.00000
5 -26.1790 2.00000
6 -26.1576 2.00000
7 -25.6207 2.00000
8 -25.6163 2.00000
9 -25.1456 2.00000
10 -25.0661 2.00000
11 -24.9153 2.00000
12 -24.9009 2.00000
13 -24.8498 2.00000
14 -24.8387 2.00000
15 -24.7523 2.00000
16 -24.7348 2.00000
17 -24.2694 2.00000
18 -24.2526 2.00000
19 -24.2359 2.00000
20 -24.1764 2.00000
21 -24.1374 2.00000
22 -24.0568 2.00000
23 -23.5563 2.00000
24 -23.4889 2.00000
25 -23.4696 2.00000
26 -23.4532 2.00000
27 -22.9745 2.00000
28 -22.9623 2.00000
29 -22.3325 2.00000
30 -22.3257 2.00000
31 -21.6988 2.00000
32 -21.6347 2.00000
33 -21.4083 2.00000
34 -21.3344 2.00000
35 -20.8238 2.00000
36 -20.7113 2.00000
37 -20.6028 2.00000
38 -20.5988 2.00000
39 -20.4053 2.00000
40 -20.3961 2.00000
41 -14.5982 2.00000
42 -14.3102 2.00000
43 -14.1943 2.00000
44 -14.1692 2.00000
45 -14.0522 2.00000
46 -14.0494 2.00000
47 -13.4850 2.00000
48 -13.4836 2.00000
49 -13.2453 2.00000
50 -13.1750 2.00000
51 -13.1414 2.00000
52 -13.0797 2.00000
53 -12.8149 2.00000
54 -12.6724 2.00000
55 -12.1693 2.00000
56 -12.0101 2.00000
57 -11.8002 2.00000
58 -11.7099 2.00000
59 -11.6658 2.00000
60 -11.6152 2.00000
61 -11.5144 2.00000
62 -11.4268 2.00000
63 -11.3332 2.00000
64 -11.3326 2.00000
65 -11.1322 2.00000
66 -11.0621 2.00000
67 -11.0294 2.00000
68 -10.8627 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289730
Edisp (eV): -4.93640
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 77001.53128 76977.77303-83306.71730 -278.98062 1031.98591 391.91581
Hartree 81833.33170 82053.06943-76015.76156 -151.52471 484.09852 196.81783
E(xc) -1467.98292 -1470.05647 -1470.48511 -0.83223 3.14862 0.91030
Local ************************155048.40909 395.73531 -1366.21697 -531.42870
n-local -844.79859 -844.98563 -848.51773 1.04180 4.45306 1.26204
augment 207.50095 214.02534 214.59091 2.40151 -10.19848 -3.97537
Kinetic 6067.76858 6161.16346 6169.50562 32.84732 -149.26923 -55.50388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.74875 -6.97974 -6.26847 0.04060 0.15609 0.02821
-------------------------------------------------------------------------------------
Total 0.97559 -0.11466 -2.50590 0.72898 -1.84249 0.02624
in kB 0.84213 -0.09898 -2.16310 0.62925 -1.59044 0.02265
external pressure = -0.47 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.383E+02 0.677E+01 -.769E+02 -.439E+02 -.904E+01 0.729E+02 0.553E+01 0.217E+01 0.404E+01 -.148E-03 0.170E-04 0.325E-02
0.710E+02 -.312E+02 -.209E+03 -.776E+02 0.341E+02 0.213E+03 0.663E+01 -.294E+01 -.346E+01 -.393E-04 0.829E-04 0.126E-02
0.114E+02 -.627E+02 -.150E+03 -.127E+02 0.705E+02 0.153E+03 0.131E+01 -.777E+01 -.237E+01 -.809E-04 -.665E-04 0.264E-02
0.138E+02 0.494E+02 -.127E+03 -.156E+02 -.554E+02 0.123E+03 0.184E+01 0.605E+01 0.402E+01 0.238E-03 0.210E-03 0.231E-02
0.114E+02 -.627E+02 -.150E+03 -.127E+02 0.705E+02 0.153E+03 0.131E+01 -.777E+01 -.237E+01 -.826E-04 -.634E-04 0.263E-02
0.138E+02 0.494E+02 -.127E+03 -.156E+02 -.554E+02 0.123E+03 0.184E+01 0.605E+01 0.402E+01 0.237E-03 0.211E-03 0.232E-02
0.689E+02 -.589E+01 -.226E+03 -.753E+02 0.626E+01 0.231E+03 0.656E+01 -.415E+00 -.453E+01 0.181E-03 -.717E-04 0.174E-04
0.380E+02 0.625E+01 -.251E+02 -.446E+02 -.715E+01 0.209E+02 0.652E+01 0.912E+00 0.420E+01 0.698E-04 -.174E-03 0.362E-02
0.689E+02 -.589E+01 -.226E+03 -.753E+02 0.626E+01 0.231E+03 0.656E+01 -.415E+00 -.453E+01 0.181E-03 -.711E-04 0.168E-04
0.380E+02 0.625E+01 -.251E+02 -.446E+02 -.715E+01 0.209E+02 0.652E+01 0.912E+00 0.420E+01 0.636E-04 -.162E-03 0.366E-02
-.676E+02 -.422E+01 -.229E+03 0.740E+02 0.442E+01 0.233E+03 -.650E+01 -.192E+00 -.477E+01 -.150E-03 -.781E-04 -.320E-05
-.353E+02 0.245E+01 -.248E+02 0.415E+02 -.271E+01 0.203E+02 -.615E+01 0.266E+00 0.452E+01 0.124E-04 -.388E-04 0.346E-02
-.676E+02 -.422E+01 -.229E+03 0.740E+02 0.442E+01 0.233E+03 -.650E+01 -.192E+00 -.477E+01 -.150E-03 -.787E-04 -.267E-05
-.353E+02 0.245E+01 -.248E+02 0.415E+02 -.271E+01 0.203E+02 -.615E+01 0.266E+00 0.452E+01 0.102E-04 -.520E-04 0.341E-02
-----------------------------------------------------------------------------------------------
0.611E+02 -.257E+02 -.125E+03 0.298E-12 -.249E-13 0.151E-11 -.611E+02 0.257E+02 0.124E+03 -.687E-01 -.168E-01 0.934E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.078281 -0.024661 -1.338490
3.60523 4.95029 15.29500 -0.078281 -0.024661 -1.338490
6.77078 8.93714 21.15850 -0.012993 0.055857 -0.019820
3.16554 3.98685 21.15850 -0.012993 0.055857 -0.019820
3.21872 8.14212 18.35338 -0.067749 0.021558 0.083147
3.99071 1.77351 12.34881 -0.462919 0.329585 -1.686058
6.82395 3.19183 18.35338 -0.067749 0.021558 0.083147
0.38547 6.72381 12.34881 -0.462919 0.329585 -1.686058
0.68236 2.19518 18.68425 0.169745 -0.107324 -0.017439
6.53042 7.73288 12.04996 0.469888 -0.289079 0.316268
4.28760 7.14547 18.68425 0.169745 -0.107324 -0.017439
2.92519 2.78258 12.04996 0.469888 -0.289079 0.316268
3.18156 9.17048 19.44791 -0.039544 0.019244 0.084661
4.03060 0.75340 11.27865 0.005717 0.423823 0.516501
6.78679 4.22019 19.44791 -0.039544 0.019244 0.084661
0.42537 5.70369 11.27865 0.005717 0.423823 0.516501
3.53489 8.77702 17.06355 0.003112 0.079773 -0.124073
3.67347 1.12733 13.66933 -0.002240 -0.364315 1.367709
7.14013 3.82672 17.06355 0.003112 0.079773 -0.124073
0.06823 6.07763 13.66933 -0.002240 -0.364315 1.367709
1.90684 7.45252 18.29133 -0.095484 -0.104339 -0.025880
5.31508 2.45511 12.46706 0.075513 0.071528 0.449635
5.51207 2.50222 18.29133 -0.095484 -0.104339 -0.025880
1.70985 7.40541 12.46706 0.075513 0.071528 0.449635
1.58847 0.70781 16.38946 0.062632 0.068796 0.543227
5.62200 9.19278 14.20054 0.060458 0.088322 0.695950
5.19370 5.65810 16.38946 0.062632 0.068796 0.543227
2.01677 4.24249 14.20054 0.060458 0.088322 0.695950
2.37590 5.00233 16.95806 -0.125857 0.091270 0.505517
4.83457 4.89826 13.63194 -0.109739 -0.018985 0.653416
5.98113 0.05203 16.95806 -0.125857 0.091270 0.505517
1.22934 9.84856 13.63194 -0.109739 -0.018985 0.653416
0.40072 7.92713 15.79183 0.247171 0.178216 1.004705
6.80975 1.97346 14.79817 0.097108 0.067283 0.928530
4.00595 2.97683 15.79183 0.247171 0.178216 1.004705
3.20452 6.92376 14.79817 0.097108 0.067283 0.928530
1.05310 0.33065 20.50343 0.013495 0.112960 -0.043951
1.07168 7.64279 22.04508 -0.039140 0.000574 0.089650
4.65833 5.28095 20.50343 0.013495 0.112960 -0.043951
4.67692 2.69250 22.04508 -0.039140 0.000574 0.089650
1.69637 5.22734 20.57194 -0.016155 0.036602 0.011396
1.81983 2.58022 22.06295 0.044049 -0.042851 -0.074770
5.30160 0.27704 20.57194 -0.016155 0.036602 0.011396
5.42507 7.53052 22.06295 0.044049 -0.042851 -0.074770
3.18308 5.14285 23.00567 -0.006162 -0.006979 0.052508
3.18688 2.78362 19.54143 -0.029078 0.000048 -0.047005
6.78831 0.19256 23.00567 -0.006162 -0.006979 0.052508
6.79212 7.73391 19.54143 -0.029078 0.000048 -0.047005
1.35905 1.22616 17.19492 0.169639 -0.158436 -0.231699
5.85142 8.67443 13.39508 0.023235 -0.249425 -0.491041
4.96429 6.17645 17.19492 0.169639 -0.158436 -0.231699
2.24618 3.72414 13.39508 0.023235 -0.249425 -0.491041
2.33469 0.09726 16.61138 -0.176872 0.195570 -0.088833
4.87578 9.80333 13.97862 -0.115506 0.130378 -0.239152
5.93992 5.04756 16.61138 -0.176872 0.195570 -0.088833
1.27055 4.85303 13.97862 -0.115506 0.130378 -0.239152
1.51617 4.51888 16.87672 0.173367 0.094483 -0.116134
5.69430 5.38171 13.71328 0.118956 0.122641 -0.273860
5.12141 9.46917 16.87672 0.173367 0.094483 -0.116134
2.08906 0.43142 13.71328 0.118956 0.122641 -0.273860
2.18513 5.81929 17.47167 -0.018003 -0.136046 -0.153397
5.02534 4.08130 13.11833 0.008034 -0.128868 -0.281607
5.79037 0.86900 17.47167 -0.018003 -0.136046 -0.153397
1.42010 9.03159 13.11833 0.008034 -0.128868 -0.281607
0.98930 7.66266 16.53308 -0.217966 0.022855 -0.518385
6.22117 2.23793 14.05692 -0.130690 0.058259 -0.599774
4.59454 2.71236 16.53308 -0.217966 0.022855 -0.518385
2.61593 7.18823 14.05692 -0.130690 0.058259 -0.599774
0.26598 7.16896 15.18459 -0.032486 -0.382950 -0.652633
6.94449 2.73163 15.40541 -0.024886 -0.185830 -0.516915
3.87121 2.21866 15.18459 -0.032486 -0.382950 -0.652633
3.33926 7.68193 15.40541 -0.024886 -0.185830 -0.516915
0.73613 0.97256 19.79193 -0.027967 -0.043606 0.074277
0.65478 7.08882 22.74844 0.012443 0.101026 -0.080718
4.34136 5.92286 19.79193 -0.027967 -0.043606 0.074277
4.26002 2.13852 22.74844 0.012443 0.101026 -0.080718
1.87809 9.81060 20.08567 -0.075632 -0.009170 0.071102
1.89328 8.01165 22.44766 -0.003527 0.005057 -0.018101
5.48333 4.86030 20.08567 -0.075632 -0.009170 0.071102
5.49851 3.06136 22.44766 -0.003527 0.005057 -0.018101
0.91579 4.93477 20.01255 -0.009209 -0.110630 0.089112
0.99977 2.92752 22.47343 0.054390 -0.038318 -0.024823
4.52102 -0.01553 20.01255 -0.009209 -0.110630 0.089112
4.60500 7.87782 22.47343 0.054390 -0.038318 -0.024823
1.53033 6.14919 20.85081 0.040284 0.033814 0.008071
1.54964 1.77976 21.52751 0.047413 0.006410 0.030267
5.13556 1.19889 20.85081 0.040284 0.033814 0.008071
5.15487 6.73005 21.52751 0.047413 0.006410 0.030267
2.38681 5.19113 23.58095 0.085198 -0.045706 -0.019098
2.36785 2.67047 18.99770 -0.032012 0.018790 0.075070
5.99205 0.24083 23.58095 0.085198 -0.045706 -0.019098
5.97309 7.62076 18.99770 -0.032012 0.018790 0.075070
0.35631 0.21112 23.60415 -0.081780 -0.011830 -0.042471
0.37396 7.70214 18.94251 0.050031 0.024623 0.075410
3.96154 5.16142 23.60415 -0.081780 -0.011830 -0.042471
3.97919 2.75185 18.94251 0.050031 0.024623 0.075410
-----------------------------------------------------------------------------------
total drift: 0.003191 -0.002480 -0.001568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6878131796 eV
energy without entropy= -500.6196604848 energy(sigma->0) = -500.65373683
d Force = 0.3933755E-02[ 0.372E-02, 0.414E-02] d Energy = 0.3938162E-02-0.441E-05
d Force = 0.2870476E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.2870475E+01 0.772E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003938 1 .order -0.003934 -0.004145 -0.003723
(g-gl).g = 0.295E-01 g.g = 0.294E-01 gl.gl = 0.196E-01
g(Force) = 0.294E-01 g(Stress)= 0.000E+00 ortho =-0.923E-04
gamma = 1.50580
trial = 0.14157
opt step = 0.56628 (harmonic = 1.39189) maximal distance =0.01052361
next E = -500.704249 (d E = -0.02037)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4563882E-02 (-0.2461040E+00)
number of electron 320.0000007 magnetization
augmentation part 24.3072761 magnetization
free energy = -0.495755981883E+03 energy without entropy= -0.495688663245E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3850654E-01 (-0.5298288E-02)
number of electron 320.0000007 magnetization
augmentation part 24.1894172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1209
0.1209
free energy = -0.495794488424E+03 energy without entropy= -0.495735449820E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3430844E-01 (-0.4459842E-02)
number of electron 320.0000007 magnetization
augmentation part 24.3160716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5041
0.9165 0.0917
free energy = -0.495760179986E+03 energy without entropy= -0.495693548151E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1330904E-02 (-0.6792750E-03)
number of electron 320.0000007 magnetization
augmentation part 24.2744117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3683
0.9301 0.1011 0.0737
free energy = -0.495761510890E+03 energy without entropy= -0.495693657698E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.9812497E-03 (-0.1498394E-02)
number of electron 320.0000007 magnetization
augmentation part 24.2771167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
1.6598 1.0046 0.0901 0.0448
free energy = -0.495760529640E+03 energy without entropy= -0.495692041954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2771630E-02 (-0.4587620E-03)
number of electron 320.0000007 magnetization
augmentation part 24.3509410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.1092 0.9406 0.5050 0.0893 0.0448
free energy = -0.495763301270E+03 energy without entropy= -0.495702058474E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3634343E-02 (-0.3070984E-04)
number of electron 320.0000007 magnetization
augmentation part 24.2866209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
2.3639 0.9622 0.9622 0.4783 0.0893 0.0448
free energy = -0.495759666927E+03 energy without entropy= -0.495691143838E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1111530E-04 (-0.4405959E-04)
number of electron 320.0000007 magnetization
augmentation part 24.2990832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
2.3955 0.9952 0.9952 0.5100 0.3731 0.0893 0.0448
free energy = -0.495759655812E+03 energy without entropy= -0.495691805197E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1867397E-04 (-0.2248593E-05)
number of electron 320.0000007 magnetization
augmentation part 24.2968493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
2.4153 1.2187 1.2187 0.8090 0.5084 0.0893 0.0448 0.3391
free energy = -0.495759637138E+03 energy without entropy= -0.495691650330E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.4985621E-05 (-0.5583863E-06)
number of electron 320.0000007 magnetization
augmentation part 24.2968493 magnetization
free energy = -0.495759642124E+03 energy without entropy= -0.495691311006E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5671 2 -41.5671 3 -44.6986 4 -44.6986 5 -99.9661
6 -96.3384 7 -99.9661 8 -96.3384 9 -79.7129 10 -76.1449
11 -79.7129 12 -76.1449 13 -79.7452 14 -75.9948 15 -79.7452
16 -75.9948 17 -79.3889 18 -76.5171 19 -79.3889 20 -76.5171
21 -79.6075 22 -76.3702 23 -79.6075 24 -76.3702 25 -78.8303
26 -76.9822 27 -78.8303 28 -76.9822 29 -78.8702 30 -76.6592
31 -78.8702 32 -76.6591 33 -78.3415 34 -77.7044 35 -78.3415
36 -77.7044 37 -80.4506 38 -81.8246 39 -80.4506 40 -81.8246
41 -80.3487 42 -81.0418 43 -80.3487 44 -81.0418 45 -81.6246
46 -80.1251 47 -81.6246 48 -80.1251 49 -42.6625 50 -40.2593
51 -42.6625 52 -40.2594 53 -42.4084 54 -40.3787 55 -42.4084
56 -40.3787 57 -42.3585 58 -40.0566 59 -42.3585 60 -40.0566
61 -42.6753 62 -40.1506 63 -42.6753 64 -40.1505 65 -42.3219
66 -40.9264 67 -42.3219 68 -40.9264 69 -41.5693 70 -41.6547
71 -41.5693 72 -41.6547 73 -43.5185 74 -45.2533 75 -43.5185
76 -45.2533 77 -43.3493 78 -45.2545 79 -43.3493 80 -45.2545
81 -43.3541 82 -44.8114 83 -43.3541 84 -44.8114 85 -44.1598
86 -44.1186 87 -44.1598 88 -44.1186 89 -45.2131 90 -43.5304
91 -45.2131 92 -43.5304 93 -45.2364 94 -43.3964 95 -45.2364
96 -43.3964
E-fermi : -2.2594 XC(G=0): -4.4442 alpha+bet : -3.1374
Fermi energy: -2.2593817221
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4240 2.00000
2 -28.4126 2.00000
3 -26.4181 2.00000
4 -26.3865 2.00000
5 -26.1947 2.00000
6 -26.1711 2.00000
7 -25.6276 2.00000
8 -25.6234 2.00000
9 -25.1565 2.00000
10 -25.0767 2.00000
11 -24.9287 2.00000
12 -24.9154 2.00000
13 -24.8452 2.00000
14 -24.8341 2.00000
15 -24.7708 2.00000
16 -24.7544 2.00000
17 -24.2762 2.00000
18 -24.2600 2.00000
19 -24.2285 2.00000
20 -24.1807 2.00000
21 -24.1353 2.00000
22 -24.0679 2.00000
23 -23.5541 2.00000
24 -23.4865 2.00000
25 -23.4657 2.00000
26 -23.4481 2.00000
27 -22.9772 2.00000
28 -22.9648 2.00000
29 -22.3316 2.00000
30 -22.3247 2.00000
31 -21.6964 2.00000
32 -21.6324 2.00000
33 -21.4052 2.00000
34 -21.3314 2.00000
35 -20.8195 2.00000
36 -20.7072 2.00000
37 -20.5980 2.00000
38 -20.5939 2.00000
39 -20.4006 2.00000
40 -20.3916 2.00000
41 -14.6054 2.00000
42 -14.3187 2.00000
43 -14.2082 2.00000
44 -14.1856 2.00000
45 -14.0665 2.00000
46 -14.0616 2.00000
47 -13.5007 2.00000
48 -13.5004 2.00000
49 -13.2563 2.00000
50 -13.1928 2.00000
51 -13.1579 2.00000
52 -13.0970 2.00000
53 -12.8289 2.00000
54 -12.6808 2.00000
55 -12.1654 2.00000
56 -12.0155 2.00000
57 -11.7994 2.00000
58 -11.7096 2.00000
59 -11.6682 2.00000
60 -11.6162 2.00000
61 -11.5139 2.00000
62 -11.4287 2.00000
63 -11.3387 2.00000
64 -11.3330 2.00000
65 -11.1339 2.00000
66 -11.0579 2.00000
67 -11.0234 2.00000
68 -10.8560 2.00000
69 -10.8332 2.00000
70 -10.6529 2.00000
71 -10.5822 2.00000
72 -10.5266 2.00000
73 -10.4102 2.00000
74 -10.3940 2.00000
75 -10.3169 2.00000
76 -10.2285 2.00000
77 -10.1800 2.00000
78 -10.0083 2.00000
79 -9.9524 2.00000
80 -9.8582 2.00000
81 -9.7068 2.00000
82 -9.6388 2.00000
83 -9.5505 2.00000
84 -9.5162 2.00000
85 -9.4138 2.00000
86 -9.0921 2.00000
87 -9.0616 2.00000
88 -9.0086 2.00000
89 -8.8802 2.00000
90 -8.8345 2.00000
91 -8.7880 2.00000
92 -8.3947 2.00000
93 -8.3742 2.00000
94 -8.2781 2.00000
95 -8.2714 2.00000
96 -8.1808 2.00000
97 -8.1795 2.00000
98 -8.1327 2.00000
99 -8.0905 2.00000
100 -8.0746 2.00000
101 -8.0076 2.00000
102 -7.9847 2.00000
103 -7.9743 2.00000
104 -7.8791 2.00000
105 -7.8212 2.00000
106 -7.7886 2.00000
107 -7.7822 2.00000
108 -7.7404 2.00000
109 -7.7362 2.00000
110 -7.6516 2.00000
111 -7.5364 2.00000
112 -7.4639 2.00000
113 -7.3839 2.00000
114 -7.3273 2.00000
115 -7.3069 2.00000
116 -7.2822 2.00000
117 -7.2317 2.00000
118 -7.2060 2.00000
119 -7.1506 2.00000
120 -7.0487 2.00000
121 -7.0378 2.00000
122 -6.9839 2.00000
123 -6.5841 2.00000
124 -6.4534 2.00000
125 -6.3346 2.00000
126 -6.2186 2.00000
127 -6.1158 2.00000
128 -6.0604 2.00000
129 -5.9769 2.00000
130 -5.9697 2.00000
131 -5.8958 2.00000
132 -5.8766 2.00000
133 -5.8495 2.00000
134 -5.8184 2.00000
135 -5.7475 2.00000
136 -5.7121 2.00000
137 -5.3542 2.00000
138 -5.1298 2.00000
139 -4.7567 2.00000
140 -4.7428 2.00000
141 -4.6989 2.00000
142 -4.6452 2.00000
143 -4.4793 2.00000
144 -4.4432 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
3.009 9.687 0.000 0.005 0.000 0.000 0.012 0.001
9.687 30.974 0.001 0.022 0.001 0.001 0.042 0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289714
Edisp (eV): -4.93746
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76995.37097 76968.20815-83299.65201 -275.36961 1031.95793 392.02610
Hartree 81820.94512 82039.34148-76002.86557 -150.75078 483.29020 197.25156
E(xc) -1468.04411 -1470.12504 -1470.57463 -0.82338 3.14417 0.90688
Local ************************155027.43849 391.95986 -1365.25833 -532.23938
n-local -844.80264 -845.00794 -848.65882 1.11793 4.56847 1.27559
augment 207.43185 213.99411 214.64972 2.37678 -10.19541 -3.95500
Kinetic 6067.02936 6160.81739 6170.70966 32.33278 -149.42540 -55.20268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.74576 -6.97797 -6.26604 0.03746 0.15828 0.03043
-------------------------------------------------------------------------------------
Total 0.97726 -0.41317 -2.48055 0.88104 -1.76009 0.09348
in kB 0.84357 -0.35665 -2.14122 0.76052 -1.51931 0.08069
external pressure = -0.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.356E+02 0.255E+01 -.246E+02 0.419E+02 -.283E+01 0.201E+02 -.620E+01 0.280E+00 0.454E+01 -.189E-03 0.936E-04 -.207E-01
-----------------------------------------------------------------------------------------------
0.603E+02 -.244E+02 -.120E+03 -.625E-12 0.330E-12 0.313E-11 -.603E+02 0.245E+02 0.125E+03 -.177E-01 -.725E-01 -.531E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.077304 -0.022820 -1.338318
3.60523 4.95029 15.29500 -0.077304 -0.022820 -1.338318
6.76934 8.93750 21.15794 0.004431 0.067275 -0.007414
3.16410 3.98720 21.15794 0.004431 0.067275 -0.007414
3.21677 8.14128 18.35953 0.073637 0.023375 -0.044891
3.99071 1.77351 12.34881 -0.462610 0.331436 -1.668937
6.82201 3.19098 18.35953 0.073637 0.023375 -0.044891
0.38547 6.72381 12.34881 -0.462610 0.331436 -1.668937
0.68620 2.19599 18.68456 0.106503 -0.074901 0.009085
6.53042 7.73288 12.04996 0.461829 -0.280841 0.309683
4.29144 7.14629 18.68456 0.106503 -0.074901 0.009085
2.92519 2.78258 12.04996 0.461829 -0.280841 0.309683
3.17965 9.16936 19.45336 -0.054214 0.006955 0.119334
4.03060 0.75340 11.27865 0.006890 0.411482 0.498857
6.78489 4.21907 19.45336 -0.054214 0.006955 0.119334
0.42537 5.70369 11.27865 0.006890 0.411482 0.498857
3.53214 8.77766 17.06923 -0.007540 0.081659 -0.100253
3.67347 1.12733 13.66933 -0.002596 -0.365101 1.370762
7.13737 3.82736 17.06923 -0.007540 0.081659 -0.100253
0.06823 6.07763 13.66933 -0.002596 -0.365101 1.370762
1.90842 7.44881 18.29465 -0.148527 -0.124307 0.008484
5.31508 2.45511 12.46706 0.081854 0.073658 0.445422
5.51366 2.49852 18.29465 -0.148527 -0.124307 0.008484
1.70985 7.40541 12.46706 0.081854 0.073658 0.445422
1.58847 0.70781 16.38946 0.058610 0.070645 0.540114
5.62200 9.19278 14.20054 0.060675 0.088123 0.697054
5.19370 5.65810 16.38946 0.058610 0.070645 0.540114
2.01677 4.24249 14.20054 0.060675 0.088123 0.697054
2.37590 5.00233 16.95806 -0.129707 0.089443 0.501672
4.83457 4.89826 13.63194 -0.110305 -0.019648 0.653700
5.98113 0.05203 16.95806 -0.129707 0.089443 0.501672
1.22934 9.84856 13.63194 -0.110305 -0.019648 0.653700
0.40072 7.92713 15.79183 0.250525 0.178207 1.010985
6.80975 1.97346 14.79817 0.097681 0.069338 0.930883
4.00595 2.97683 15.79183 0.250525 0.178207 1.010985
3.20452 6.92376 14.79817 0.097681 0.069338 0.930883
1.04941 0.33337 20.50378 0.064335 0.074855 -0.029613
1.07125 7.64787 22.04714 -0.049021 0.004187 0.043508
4.65465 5.28366 20.50378 0.064335 0.074855 -0.029613
4.67649 2.69757 22.04714 -0.049021 0.004187 0.043508
1.69563 5.22706 20.57294 0.005140 0.031967 0.031348
1.82380 2.57840 22.05901 0.050927 -0.012628 -0.047274
5.30086 0.27676 20.57294 0.005140 0.031967 0.031348
5.42904 7.52870 22.05901 0.050927 -0.012628 -0.047274
3.18282 5.14338 23.00665 -0.011368 -0.012740 -0.016503
3.18647 2.78594 19.54174 -0.035495 -0.001262 0.007489
6.78805 0.19308 23.00665 -0.011368 -0.012740 -0.016503
6.79170 7.73624 19.54174 -0.035495 -0.001262 0.007489
1.35905 1.22616 17.19492 0.169379 -0.156029 -0.232351
5.85142 8.67443 13.39508 0.022641 -0.249559 -0.490760
4.96429 6.17645 17.19492 0.169379 -0.156029 -0.232351
2.24618 3.72414 13.39508 0.022641 -0.249559 -0.490760
2.33469 0.09726 16.61138 -0.173823 0.190316 -0.083049
4.87578 9.80333 13.97862 -0.115988 0.130934 -0.239407
5.93992 5.04756 16.61138 -0.173823 0.190316 -0.083049
1.27055 4.85303 13.97862 -0.115988 0.130934 -0.239407
1.51617 4.51888 16.87672 0.171388 0.092948 -0.110800
5.69430 5.38171 13.71328 0.119717 0.123017 -0.273697
5.12141 9.46917 16.87672 0.171388 0.092948 -0.110800
2.08906 0.43142 13.71328 0.119717 0.123017 -0.273697
2.18513 5.81929 17.47167 -0.016928 -0.140397 -0.153893
5.02534 4.08130 13.11833 0.007896 -0.127570 -0.281755
5.79037 0.86900 17.47167 -0.016928 -0.140397 -0.153893
1.42010 9.03159 13.11833 0.007896 -0.127570 -0.281755
0.98930 7.66266 16.53308 -0.220212 0.023043 -0.524630
6.22117 2.23793 14.05692 -0.130914 0.058933 -0.600147
4.59454 2.71236 16.53308 -0.220212 0.023043 -0.524630
2.61593 7.18823 14.05692 -0.130914 0.058933 -0.600147
0.26598 7.16896 15.18459 -0.032439 -0.385262 -0.653626
6.94449 2.73163 15.40541 -0.025252 -0.186171 -0.515281
3.87121 2.21866 15.18459 -0.032439 -0.385262 -0.653626
3.33926 7.68193 15.40541 -0.025252 -0.186171 -0.515281
0.73576 0.97527 19.79157 -0.037254 -0.024249 0.050970
0.64975 7.09491 22.74785 0.026382 0.091330 -0.055227
4.34100 5.92556 19.79157 -0.037254 -0.024249 0.050970
4.25499 2.14462 22.74785 0.026382 0.091330 -0.055227
1.87607 9.81178 20.08909 -0.104473 0.003871 0.077574
1.89581 8.01246 22.44694 -0.001424 0.001593 0.003666
5.48131 4.86148 20.08909 -0.104473 0.003871 0.077574
5.50105 3.06216 22.44694 -0.001424 0.001593 0.003666
0.91324 4.93021 20.02044 -0.037187 -0.113202 0.055976
1.00486 2.92606 22.47208 0.052931 -0.053423 -0.030216
4.51848 -0.02009 20.02044 -0.037187 -0.113202 0.055976
4.61009 7.87636 22.47208 0.052931 -0.053423 -0.030216
1.53008 6.15006 20.84639 0.038123 0.050457 0.018123
1.55535 1.77674 21.52524 0.022319 -0.005849 0.021680
5.13532 1.19977 20.84639 0.038123 0.050457 0.018123
5.16058 6.72704 21.52524 0.022319 -0.005849 0.021680
2.38840 5.18668 23.58242 0.028005 -0.039012 0.015855
2.36816 2.66965 18.99909 -0.066934 0.018324 0.049128
5.99364 0.23638 23.58242 0.028005 -0.039012 0.015855
5.97340 7.61995 18.99909 -0.066934 0.018324 0.049128
0.35533 0.21005 23.60374 -0.024423 -0.011761 -0.005105
0.37301 7.70287 18.94520 0.094119 0.019361 0.031793
3.96056 5.16034 23.60374 -0.024423 -0.011761 -0.005105
3.97824 2.75258 18.94520 0.094119 0.019361 0.031793
-----------------------------------------------------------------------------------
total drift: -0.000621 -0.000129 -0.013389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.6971047648 eV
energy without entropy= -500.6287736467 energy(sigma->0) = -500.66293921
d Force = 0.9207312E-02[ 0.725E-02, 0.112E-01] d Energy = 0.9291585E-02-0.843E-04
d Force = 0.8659965E+01[ 0.870E+01, 0.862E+01] d Ewald = 0.8659935E+01 0.294E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9485036E-02 (-0.9856559E+00)
number of electron 320.0000010 magnetization
augmentation part 24.3249306 magnetization
free energy = -0.495750152102E+03 energy without entropy= -0.495683608535E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8807516E-01 (-0.2048939E-01)
number of electron 320.0000010 magnetization
augmentation part 24.1926094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2159
0.2159
free energy = -0.495838227260E+03 energy without entropy= -0.495780762480E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6989234E-01 (-0.9693260E-02)
number of electron 320.0000010 magnetization
augmentation part 24.3558518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5370
0.9433 0.1306
free energy = -0.495768334925E+03 energy without entropy= -0.495705592435E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1395675E-01 (-0.3532327E-02)
number of electron 320.0000010 magnetization
augmentation part 24.2262048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3921
0.9670 0.1452 0.0640
free energy = -0.495782291679E+03 energy without entropy= -0.495722941552E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.9001446E-02 (-0.8419261E-02)
number of electron 320.0000010 magnetization
augmentation part 24.2351212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
1.0794 1.0794 0.1194 0.0426
free energy = -0.495773290233E+03 energy without entropy= -0.495707877971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1491155E-01 (-0.8829361E-02)
number of electron 320.0000010 magnetization
augmentation part 24.4327868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.0515 0.9362 0.4048 0.1130 0.0426
free energy = -0.495788201783E+03 energy without entropy= -0.495746801631E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2377052E-01 (-0.1876388E-03)
number of electron 320.0000010 magnetization
augmentation part 24.2991060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
2.1932 0.9601 0.7175 0.4465 0.1130 0.0426
free energy = -0.495764431260E+03 energy without entropy= -0.495696599421E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.7785330E-03 (-0.1099635E-03)
number of electron 320.0000010 magnetization
augmentation part 24.3248851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
2.3128 1.0100 0.9092 0.4753 0.3140 0.1129 0.0426
free energy = -0.495765209793E+03 energy without entropy= -0.495698924954E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2986283E-03 (-0.2815702E-04)
number of electron 320.0000010 magnetization
augmentation part 24.3189947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
2.3653 1.0337 1.0337 0.7933 0.1129 0.0426 0.4336 0.3369
free energy = -0.495764911165E+03 energy without entropy= -0.495698105683E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2757372E-03 (-0.5930789E-05)
number of electron 320.0000010 magnetization
augmentation part 24.2975199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
2.4283 1.2761 1.2761 0.7084 0.7084 0.1129 0.0426 0.3663 0.3663
free energy = -0.495764635427E+03 energy without entropy= -0.495696293876E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4789799E-06 (-0.3599542E-05)
number of electron 320.0000010 magnetization
augmentation part 24.2975199 magnetization
free energy = -0.495764635906E+03 energy without entropy= -0.495696254227E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5640 2 -41.5640 3 -44.6903 4 -44.6903 5 -99.9729
6 -96.3310 7 -99.9729 8 -96.3309 9 -79.7032 10 -76.1374
11 -79.7032 12 -76.1369 13 -79.7859 14 -75.9858 15 -79.7859
16 -75.9864 17 -79.3499 18 -76.5117 19 -79.3499 20 -76.5122
21 -79.6424 22 -76.3629 23 -79.6424 24 -76.3630 25 -78.8198
26 -76.9787 27 -78.8198 28 -76.9787 29 -78.8687 30 -76.6540
31 -78.8687 32 -76.6540 33 -78.3469 34 -77.7037 35 -78.3469
36 -77.7037 37 -80.4566 38 -81.8136 39 -80.4566 40 -81.8136
41 -80.3739 42 -81.0538 43 -80.3739 44 -81.0538 45 -81.6283
46 -80.1438 47 -81.6283 48 -80.1438 49 -42.6529 50 -40.2550
51 -42.6529 52 -40.2550 53 -42.3931 54 -40.3747 55 -42.3931
56 -40.3748 57 -42.3532 58 -40.0515 59 -42.3532 60 -40.0515
61 -42.6760 62 -40.1452 63 -42.6760 64 -40.1452 65 -42.3332
66 -40.9238 67 -42.3332 68 -40.9238 69 -41.5709 70 -41.6534
71 -41.5709 72 -41.6534 73 -43.5239 74 -45.2582 75 -43.5239
76 -45.2582 77 -43.3541 78 -45.2522 79 -43.3541 80 -45.2522
81 -43.4004 82 -44.8147 83 -43.4003 84 -44.8147 85 -44.1959
86 -44.1334 87 -44.1959 88 -44.1334 89 -45.2508 90 -43.5544
91 -45.2508 92 -43.5544 93 -45.2747 94 -43.4594 95 -45.2747
96 -43.4594
E-fermi : -2.2521 XC(G=0): -4.4467 alpha+bet : -3.1374
Fermi energy: -2.2520809471
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4291 2.00000
2 -28.4176 2.00000
3 -26.4143 2.00000
4 -26.3774 2.00000
5 -26.2246 2.00000
6 -26.1956 2.00000
7 -25.6403 2.00000
8 -25.6366 2.00000
9 -25.1785 2.00000
10 -25.0991 2.00000
11 -24.9509 2.00000
12 -24.9405 2.00000
13 -24.8382 2.00000
14 -24.8271 2.00000
15 -24.8075 2.00000
16 -24.7929 2.00000
17 -24.3083 2.00000
18 -24.2766 2.00000
19 -24.2207 2.00000
20 -24.2018 2.00000
21 -24.0944 2.00000
22 -24.0807 2.00000
23 -23.5495 2.00000
24 -23.4823 2.00000
25 -23.4575 2.00000
26 -23.4364 2.00000
27 -22.9823 2.00000
28 -22.9693 2.00000
29 -22.3301 2.00000
30 -22.3232 2.00000
31 -21.6925 2.00000
32 -21.6287 2.00000
33 -21.4002 2.00000
34 -21.3263 2.00000
35 -20.8135 2.00000
36 -20.7013 2.00000
37 -20.5909 2.00000
38 -20.5866 2.00000
39 -20.3927 2.00000
40 -20.3838 2.00000
41 -14.6195 2.00000
42 -14.3359 2.00000
43 -14.2348 2.00000
44 -14.2171 2.00000
45 -14.0934 2.00000
46 -14.0847 2.00000
47 -13.5329 2.00000
48 -13.5314 2.00000
49 -13.2768 2.00000
50 -13.2275 2.00000
51 -13.1897 2.00000
52 -13.1310 2.00000
53 -12.8554 2.00000
54 -12.6963 2.00000
55 -12.1574 2.00000
56 -12.0262 2.00000
57 -11.7977 2.00000
58 -11.7088 2.00000
59 -11.6774 2.00000
60 -11.6144 2.00000
61 -11.5122 2.00000
62 -11.4319 2.00000
63 -11.3492 2.00000
64 -11.3339 2.00000
65 -11.1372 2.00000
66 -11.0496 2.00000
67 -11.0108 2.00000
68 -10.8415 2.00000
69 -10.8361 2.00000
70 -10.6541 2.00000
71 -10.5816 2.00000
72 -10.5310 2.00000
73 -10.4097 2.00000
74 -10.4005 2.00000
75 -10.3135 2.00000
76 -10.2463 2.00000
77 -10.1767 2.00000
78 -10.0242 2.00000
79 -9.9671 2.00000
80 -9.8539 2.00000
81 -9.7110 2.00000
82 -9.6346 2.00000
83 -9.5664 2.00000
84 -9.5293 2.00000
85 -9.4091 2.00000
86 -9.0884 2.00000
87 -9.0595 2.00000
88 -9.0066 2.00000
89 -8.8835 2.00000
90 -8.8373 2.00000
91 -8.7810 2.00000
92 -8.4036 2.00000
93 -8.3753 2.00000
94 -8.2894 2.00000
95 -8.2632 2.00000
96 -8.1906 2.00000
97 -8.1888 2.00000
98 -8.1334 2.00000
99 -8.0954 2.00000
100 -8.0747 2.00000
101 -8.0080 2.00000
102 -8.0003 2.00000
103 -7.9815 2.00000
104 -7.8733 2.00000
105 -7.8259 2.00000
106 -7.7935 2.00000
107 -7.7934 2.00000
108 -7.7487 2.00000
109 -7.7403 2.00000
110 -7.6545 2.00000
111 -7.5365 2.00000
112 -7.4612 2.00000
113 -7.3914 2.00000
114 -7.3286 2.00000
115 -7.3049 2.00000
116 -7.2799 2.00000
117 -7.2434 2.00000
118 -7.2179 2.00000
119 -7.1558 2.00000
120 -7.0668 2.00000
121 -7.0382 2.00000
122 -6.9999 2.00000
123 -6.5811 2.00000
124 -6.4518 2.00000
125 -6.3305 2.00000
126 -6.2241 2.00000
127 -6.1377 2.00000
128 -6.0740 2.00000
129 -5.9722 2.00000
130 -5.9571 2.00000
131 -5.8893 2.00000
132 -5.8759 2.00000
133 -5.8475 2.00000
134 -5.8114 2.00000
135 -5.7410 2.00000
136 -5.7085 2.00000
137 -5.3544 2.00000
138 -5.1287 2.00000
139 -4.7520 2.00000
140 -4.7369 2.00000
141 -4.6945 2.00000
142 -4.6395 2.00000
143 -4.4766 2.00000
144 -4.4393 2.00000
145 -4.3331 2.00000
146 -4.2825 2.00000
147 -4.1199 2.00000
148 -4.1031 2.00000
149 -4.0942 2.00000
150 -4.0878 2.00000
151 -3.9520 2.00000
152 -3.8755 2.00000
153 -3.5768 2.00000
154 -3.5676 2.00000
155 -2.6570 2.00000
156 -2.5841 2.00000
157 -2.5269 2.00000
158 -2.3552 1.99645
159 -2.3288 1.97005
160 -2.2685 1.35825
161 -2.2657 1.29943
162 -1.3981 0.00000
163 -1.1073 0.00000
164 -0.2917 0.00000
165 0.1568 0.00000
166 0.4761 0.00000
167 0.7442 0.00000
168 0.9552 0.00000
169 1.3319 0.00000
170 1.4312 0.00000
171 1.5865 0.00000
172 1.8125 0.00000
173 1.9822 0.00000
174 2.0073 0.00000
175 2.0694 0.00000
176 2.2897 0.00000
177 2.5267 0.00000
178 2.5707 0.00000
179 2.6852 0.00000
180 2.7897 0.00000
181 2.8264 0.00000
182 2.8764 0.00000
183 2.9778 0.00000
184 3.0869 0.00000
185 3.2310 0.00000
186 3.3073 0.00000
187 3.4754 0.00000
188 3.6138 0.00000
189 3.6774 0.00000
190 3.6857 0.00000
191 3.7932 0.00000
192 3.7955 0.00000
193 3.8538 0.00000
194 3.9488 0.00000
195 3.9949 0.00000
196 4.0206 0.00000
197 4.0980 0.00000
198 4.1111 0.00000
199 4.3069 0.00000
200 4.3257 0.00000
201 4.4223 0.00000
202 4.4676 0.00000
203 4.5146 0.00000
204 4.5683 0.00000
205 4.6188 0.00000
206 4.7143 0.00000
207 4.8592 0.00000
208 4.8780 0.00000
209 5.0287 0.00000
210 5.1161 0.00000
211 5.1175 0.00000
212 5.1618 0.00000
213 5.1834 0.00000
214 5.1994 0.00000
215 5.3453 0.00000
216 5.4028 0.00000
217 5.5060 0.00000
218 5.5259 0.00000
219 5.6165 0.00000
220 5.6227 0.00000
221 5.6785 0.00000
222 5.7983 0.00000
223 5.8055 0.00000
224 5.8497 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4244 2.00000
2 -28.4187 2.00000
3 -26.4043 2.00000
4 -26.3858 2.00000
5 -26.2176 2.00000
6 -26.2030 2.00000
7 -25.6412 2.00000
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0.007 -0.000 -0.002 -0.002 -0.000 0.000 0.000 0.000 0.012 0.015 0.012 0.000 0.031
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289714
Edisp (eV): -4.93965
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76982.71668 76949.01393-83285.34271 -268.01881 1031.78822 392.17098
Hartree 81800.56297 82016.58086-75980.33882 -149.14761 481.97922 198.21793
E(xc) -1468.15827 -1470.25369 -1470.74465 -0.80533 3.13466 0.90008
Local ************************154988.87933 384.22546 -1363.82545 -533.95098
n-local -844.97915 -845.17321 -848.99699 1.26879 4.76291 1.30109
augment 207.36606 213.98803 214.80056 2.32947 -10.17567 -3.91236
Kinetic 6066.14555 6160.56977 6173.27451 31.31976 -149.57313 -54.56385
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.73858 -6.97374 -6.26010 0.03096 0.16287 0.03500
-------------------------------------------------------------------------------------
Total 1.54941 -0.42765 -1.99022 1.20269 -1.74637 0.19789
in kB 1.33746 -0.36915 -1.71796 1.03816 -1.50747 0.17082
external pressure = -0.25 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.366E+00 -.170E+01 0.136E+03 0.260E+00 0.165E+01 -.138E+03 0.313E-01 0.379E-01 0.398E+00 -.592E-03 0.234E-03 -.642E-01
-.366E+00 -.170E+01 0.136E+03 0.260E+00 0.165E+01 -.138E+03 0.313E-01 0.379E-01 0.398E+00 -.183E-03 -.369E-02 -.646E-01
-.160E+01 0.302E+00 -.283E+03 0.116E+01 -.628E-02 0.281E+03 0.495E+00 -.203E+00 0.159E+01 -.751E-03 0.385E-03 -.524E-01
-.160E+01 0.302E+00 -.283E+03 0.116E+01 -.628E-02 0.281E+03 0.495E+00 -.203E+00 0.159E+01 -.742E-03 0.286E-03 -.524E-01
0.677E-01 -.101E+02 -.273E+03 -.683E+00 0.108E+02 0.270E+03 0.974E+00 -.573E+00 0.257E+01 -.105E-03 -.845E-04 -.197E+00
0.366E+01 0.892E+01 0.986E+03 -.418E+01 -.921E+01 -.990E+03 0.734E-01 0.620E+00 0.228E+01 -.812E-02 -.178E-02 -.160E+00
0.679E-01 -.101E+02 -.273E+03 -.683E+00 0.108E+02 0.270E+03 0.974E+00 -.573E+00 0.257E+01 -.310E-03 -.117E-02 -.198E+00
0.365E+01 0.892E+01 0.986E+03 -.418E+01 -.921E+01 -.990E+03 0.734E-01 0.620E+00 0.228E+01 -.135E-02 -.299E-02 -.126E+00
-.148E+03 0.133E+03 -.360E+03 0.177E+03 -.159E+03 0.367E+03 -.290E+02 0.263E+02 -.652E+01 0.418E-02 -.528E-03 -.197E+00
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.148E+02 0.328E-01 -.335E-01 -.396E-01
-.148E+03 0.133E+03 -.360E+03 0.177E+03 -.159E+03 0.367E+03 -.290E+02 0.263E+02 -.652E+01 0.410E-02 -.492E-03 -.195E+00
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.148E+02 0.529E-01 -.664E-01 -.417E-01
0.473E+01 -.147E+03 -.666E+03 -.511E+01 0.174E+03 0.695E+03 0.303E+00 -.271E+02 -.289E+02 -.331E-03 0.277E-02 -.196E+00
-.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 -.453E-02 0.665E-01 0.689E-01
0.473E+01 -.147E+03 -.666E+03 -.511E+01 0.174E+03 0.695E+03 0.303E+00 -.271E+02 -.289E+02 -.412E-03 0.190E-02 -.196E+00
-.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 -.572E-03 0.340E-01 0.537E-01
-.589E+02 -.112E+03 0.239E+03 0.687E+02 0.131E+03 -.280E+03 -.984E+01 -.182E+02 0.411E+02 -.166E-02 0.193E-02 -.193E+00
0.666E+02 0.117E+03 0.543E+03 -.762E+02 -.134E+03 -.508E+03 0.957E+01 0.170E+02 -.334E+02 0.171E-01 0.393E-01 -.234E+00
-.589E+02 -.112E+03 0.239E+03 0.687E+02 0.131E+03 -.280E+03 -.984E+01 -.182E+02 0.411E+02 -.200E-02 -.157E-02 -.194E+00
0.666E+02 0.117E+03 0.543E+03 -.762E+02 -.134E+03 -.508E+03 0.957E+01 0.170E+02 -.334E+02 0.126E-01 0.202E-01 -.200E+00
0.206E+03 0.106E+03 -.240E+03 -.244E+03 -.128E+03 0.238E+03 0.378E+02 0.218E+02 0.207E+01 0.714E-03 -.249E-02 -.195E+00
-.271E+03 -.102E+03 0.992E+03 0.312E+03 0.120E+03 -.995E+03 -.407E+02 -.187E+02 0.364E+01 -.726E-01 -.450E-01 -.920E-01
0.206E+03 0.106E+03 -.240E+03 -.244E+03 -.128E+03 0.238E+03 0.378E+02 0.218E+02 0.207E+01 0.356E-03 -.288E-02 -.197E+00
-.271E+03 -.102E+03 0.992E+03 0.312E+03 0.120E+03 -.995E+03 -.407E+02 -.187E+02 0.364E+01 -.457E-01 -.248E-01 -.826E-01
-.233E+02 -.353E+02 0.219E+03 0.118E+02 0.419E+02 -.254E+03 0.116E+02 -.659E+01 0.362E+02 0.255E-02 0.175E-02 -.199E+00
0.282E+02 0.378E+02 0.600E+03 -.173E+02 -.442E+02 -.570E+03 -.109E+02 0.639E+01 -.293E+02 0.284E-03 0.819E-02 -.187E+00
-.233E+02 -.353E+02 0.219E+03 0.118E+02 0.419E+02 -.254E+03 0.116E+02 -.659E+01 0.362E+02 0.751E-03 -.314E-02 -.196E+00
0.282E+02 0.379E+02 0.600E+03 -.173E+02 -.442E+02 -.570E+03 -.109E+02 0.639E+01 -.293E+02 0.124E-01 -.161E-01 -.192E+00
-.313E+02 0.369E+02 0.526E+02 0.639E+02 -.503E+02 -.631E+02 -.328E+02 0.134E+02 0.112E+02 -.841E-04 -.248E-02 -.198E+00
0.383E+02 -.563E+02 0.777E+03 -.702E+02 0.701E+02 -.771E+03 0.319E+02 -.137E+02 -.532E+01 -.118E-02 -.347E-01 -.155E+00
-.313E+02 0.369E+02 0.526E+02 0.639E+02 -.503E+02 -.631E+02 -.328E+02 0.134E+02 0.112E+02 -.121E-02 0.177E-02 -.199E+00
0.382E+02 -.564E+02 0.777E+03 -.702E+02 0.701E+02 -.771E+03 0.319E+02 -.137E+02 -.532E+01 0.882E-02 -.500E-02 -.155E+00
0.435E+02 -.656E+01 0.270E+03 -.600E+02 0.369E+02 -.275E+03 0.168E+02 -.301E+02 0.608E+01 -.138E-03 -.488E-03 -.201E+00
-.557E+02 0.595E+00 0.545E+03 0.722E+02 -.311E+02 -.546E+03 -.164E+02 0.305E+02 0.166E+01 -.136E-01 0.159E-02 -.197E+00
0.435E+02 -.656E+01 0.270E+03 -.600E+02 0.369E+02 -.275E+03 0.168E+02 -.301E+02 0.608E+01 -.464E-03 -.525E-02 -.212E+00
-.557E+02 0.597E+00 0.545E+03 0.722E+02 -.311E+02 -.546E+03 -.164E+02 0.305E+02 0.166E+01 -.843E-02 -.141E-03 -.186E+00
0.285E+01 0.136E+02 -.777E+03 -.131E+02 -.176E+02 0.807E+03 0.104E+02 0.398E+01 -.295E+02 -.800E-02 0.526E-02 -.187E+00
-.329E+02 0.688E+01 -.971E+03 0.221E+02 -.306E+01 0.934E+03 0.108E+02 -.382E+01 0.362E+02 -.306E-01 0.760E-02 -.155E+00
0.285E+01 0.136E+02 -.777E+03 -.131E+02 -.176E+02 0.807E+03 0.104E+02 0.398E+01 -.295E+02 -.803E-02 0.484E-02 -.186E+00
-.329E+02 0.688E+01 -.971E+03 0.221E+02 -.306E+01 0.934E+03 0.108E+02 -.382E+01 0.362E+02 -.306E-01 0.754E-02 -.155E+00
-.123E+02 0.290E+01 -.751E+03 0.367E+02 -.215E+02 0.756E+03 -.244E+02 0.186E+02 -.408E+01 0.651E-02 -.434E-02 -.189E+00
-.348E+01 0.362E+01 -.103E+04 0.381E+02 0.546E+01 0.104E+04 -.345E+02 -.903E+01 -.561E+01 0.260E-01 -.695E-02 -.136E+00
-.123E+02 0.290E+01 -.751E+03 0.367E+02 -.215E+02 0.756E+03 -.244E+02 0.186E+02 -.408E+01 0.647E-02 -.393E-02 -.189E+00
-.348E+01 0.362E+01 -.103E+04 0.381E+02 0.546E+01 0.104E+04 -.345E+02 -.903E+01 -.561E+01 0.260E-01 -.691E-02 -.135E+00
0.104E+01 -.281E+02 -.105E+04 -.671E+00 0.308E+02 0.101E+04 -.410E+00 -.265E+01 0.391E+02 0.976E-02 -.115E-01 -.711E-01
-.892E+01 0.105E+02 -.526E+03 0.103E+02 -.111E+02 0.557E+03 -.141E+01 0.587E+00 -.311E+02 -.241E-02 0.270E-02 -.195E+00
0.104E+01 -.281E+02 -.105E+04 -.671E+00 0.308E+02 0.101E+04 -.410E+00 -.265E+01 0.391E+02 0.975E-02 -.114E-01 -.711E-01
-.892E+01 0.105E+02 -.526E+03 0.103E+02 -.111E+02 0.557E+03 -.141E+01 0.587E+00 -.311E+02 -.248E-02 0.304E-02 -.194E+00
0.417E+01 -.326E+02 -.471E+02 -.596E+01 0.368E+02 0.533E+02 0.199E+01 -.434E+01 -.637E+01 0.209E-03 0.177E-03 -.328E-01
0.603E+00 0.305E+02 0.184E+03 0.127E+01 -.350E+02 -.191E+03 -.189E+01 0.425E+01 0.644E+01 0.341E-02 -.156E-02 -.287E-01
0.417E+01 -.326E+02 -.471E+02 -.596E+01 0.368E+02 0.533E+02 0.199E+01 -.434E+01 -.637E+01 0.778E-04 -.166E-03 -.324E-01
0.598E+00 0.305E+02 0.184E+03 0.127E+01 -.350E+02 -.191E+03 -.189E+01 0.425E+01 0.644E+01 0.749E-02 -.767E-02 -.317E-01
-.482E+02 0.251E+02 0.158E+02 0.540E+02 -.298E+02 -.143E+02 -.593E+01 0.484E+01 -.148E+01 0.150E-03 0.520E-03 -.331E-01
0.464E+02 -.211E+02 0.122E+03 -.524E+02 0.260E+02 -.123E+03 0.586E+01 -.476E+01 0.161E+01 -.135E-02 0.499E-02 -.323E-01
-.482E+02 0.251E+02 0.158E+02 0.540E+02 -.298E+02 -.143E+02 -.593E+01 0.484E+01 -.148E+01 -.118E-03 -.353E-03 -.328E-01
0.464E+02 -.211E+02 0.122E+03 -.524E+02 0.260E+02 -.123E+03 0.586E+01 -.476E+01 0.161E+01 0.571E-03 0.305E-03 -.301E-01
0.463E+02 0.285E+02 0.240E+02 -.528E+02 -.324E+02 -.248E+02 0.668E+01 0.396E+01 0.776E+00 0.199E-03 -.288E-03 -.329E-01
-.422E+02 -.282E+02 0.115E+03 0.490E+02 0.323E+02 -.115E+03 -.664E+01 -.392E+01 -.640E+00 0.105E-02 -.149E-02 -.269E-01
0.463E+02 0.285E+02 0.240E+02 -.528E+02 -.324E+02 -.248E+02 0.668E+01 0.396E+01 0.776E+00 0.869E-05 0.475E-03 -.330E-01
-.422E+02 -.282E+02 0.115E+03 0.490E+02 0.323E+02 -.115E+03 -.664E+01 -.392E+01 -.640E+00 0.394E-02 0.289E-02 -.289E-01
0.173E+02 -.416E+02 -.417E+02 -.187E+02 0.481E+02 0.458E+02 0.139E+01 -.665E+01 -.419E+01 -.485E-04 -.337E-04 -.326E-01
-.183E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 -.298E-02 -.129E-01 -.232E-01
0.173E+02 -.416E+02 -.417E+02 -.187E+02 0.481E+02 0.458E+02 0.139E+01 -.665E+01 -.419E+01 -.175E-03 0.353E-03 -.329E-01
-.183E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 -.328E-03 -.561E-02 -.220E-01
-.292E+02 0.219E+02 -.240E+02 0.337E+02 -.239E+02 0.296E+02 -.479E+01 0.199E+01 -.612E+01 -.948E-04 0.218E-04 -.329E-01
0.220E+02 -.215E+02 0.159E+03 -.268E+02 0.236E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 -.697E-02 0.298E-03 -.348E-01
-.292E+02 0.219E+02 -.240E+02 0.337E+02 -.239E+02 0.296E+02 -.479E+01 0.199E+01 -.612E+01 -.251E-03 -.321E-03 -.340E-01
0.220E+02 -.215E+02 0.159E+03 -.268E+02 0.236E+02 -.166E+03 0.473E+01 -.198E+01 0.620E+01 -.449E-02 0.565E-03 -.314E-01
0.149E+02 0.533E+02 0.970E+02 -.163E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 0.316E-03 0.224E-03 -.339E-01
-.159E+02 -.561E+02 0.349E+02 0.172E+02 0.621E+02 -.303E+02 -.129E+01 -.622E+01 -.508E+01 -.984E-03 -.293E-03 -.329E-01
0.149E+02 0.533E+02 0.970E+02 -.163E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 0.317E-03 -.571E-05 -.371E-01
-.159E+02 -.561E+02 0.349E+02 0.172E+02 0.621E+02 -.303E+02 -.129E+01 -.622E+01 -.508E+01 -.585E-03 0.378E-03 -.318E-01
0.218E+02 -.264E+02 -.600E+02 -.241E+02 0.310E+02 0.550E+02 0.225E+01 -.457E+01 0.501E+01 -.216E-03 0.116E-03 -.318E-01
0.315E+02 0.495E+02 -.233E+03 -.351E+02 -.539E+02 0.239E+03 0.364E+01 0.448E+01 -.546E+01 -.572E-02 -.211E-02 -.828E-02
0.218E+02 -.264E+02 -.600E+02 -.241E+02 0.310E+02 0.550E+02 0.225E+01 -.457E+01 0.501E+01 -.222E-03 0.349E-04 -.318E-01
0.315E+02 0.495E+02 -.233E+03 -.351E+02 -.539E+02 0.239E+03 0.364E+01 0.448E+01 -.546E+01 -.572E-02 -.211E-02 -.830E-02
-.412E+02 0.177E+02 -.952E+02 0.466E+02 -.205E+02 0.927E+02 -.551E+01 0.283E+01 0.262E+01 -.324E-04 0.662E-03 -.322E-01
-.733E+02 -.313E+02 -.204E+03 0.800E+02 0.342E+02 0.207E+03 -.670E+01 -.291E+01 -.298E+01 0.225E-02 0.253E-02 -.149E-01
-.412E+02 0.177E+02 -.952E+02 0.466E+02 -.205E+02 0.927E+02 -.551E+01 0.283E+01 0.262E+01 -.431E-04 0.564E-03 -.322E-01
-.733E+02 -.313E+02 -.204E+03 0.800E+02 0.342E+02 0.207E+03 -.670E+01 -.291E+01 -.298E+01 0.225E-02 0.252E-02 -.149E-01
0.392E+02 0.779E+01 -.790E+02 -.450E+02 -.102E+02 0.750E+02 0.566E+01 0.230E+01 0.395E+01 0.510E-04 -.163E-03 -.323E-01
0.707E+02 -.311E+02 -.210E+03 -.772E+02 0.340E+02 0.213E+03 0.657E+01 -.294E+01 -.351E+01 0.691E-03 -.156E-03 -.138E-01
0.392E+02 0.779E+01 -.790E+02 -.450E+02 -.102E+02 0.750E+02 0.566E+01 0.230E+01 0.395E+01 0.484E-04 -.611E-04 -.323E-01
0.707E+02 -.311E+02 -.210E+03 -.772E+02 0.340E+02 0.213E+03 0.657E+01 -.294E+01 -.351E+01 0.689E-03 -.147E-03 -.137E-01
0.115E+02 -.636E+02 -.149E+03 -.128E+02 0.716E+02 0.151E+03 0.131E+01 -.786E+01 -.225E+01 0.318E-03 -.459E-03 -.306E-01
0.131E+02 0.498E+02 -.128E+03 -.149E+02 -.560E+02 0.124E+03 0.181E+01 0.610E+01 0.400E+01 0.745E-03 -.156E-02 -.261E-01
0.115E+02 -.636E+02 -.149E+03 -.128E+02 0.716E+02 0.151E+03 0.131E+01 -.786E+01 -.225E+01 0.314E-03 -.427E-03 -.306E-01
0.131E+02 0.498E+02 -.128E+03 -.149E+02 -.560E+02 0.124E+03 0.181E+01 0.610E+01 0.400E+01 0.740E-03 -.157E-02 -.260E-01
0.693E+02 -.485E+01 -.227E+03 -.760E+02 0.514E+01 0.232E+03 0.665E+01 -.303E+00 -.463E+01 -.166E-02 -.182E-02 0.284E-02
0.379E+02 0.694E+01 -.248E+02 -.446E+02 -.792E+01 0.205E+02 0.657E+01 0.993E+00 0.422E+01 0.239E-04 -.499E-05 -.323E-01
0.693E+02 -.485E+01 -.227E+03 -.760E+02 0.514E+01 0.232E+03 0.665E+01 -.303E+00 -.463E+01 -.166E-02 -.181E-02 0.284E-02
0.379E+02 0.694E+01 -.248E+02 -.446E+02 -.792E+01 0.205E+02 0.657E+01 0.993E+00 0.422E+01 -.768E-05 0.580E-04 -.321E-01
-.680E+02 -.406E+01 -.229E+03 0.747E+02 0.422E+01 0.234E+03 -.661E+01 -.159E+00 -.483E+01 0.353E-02 -.107E-03 0.302E-02
-.364E+02 0.277E+01 -.243E+02 0.429E+02 -.309E+01 0.197E+02 -.631E+01 0.309E+00 0.458E+01 -.261E-03 0.156E-03 -.325E-01
-.680E+02 -.406E+01 -.229E+03 0.747E+02 0.422E+01 0.234E+03 -.661E+01 -.159E+00 -.483E+01 0.353E-02 -.115E-03 0.302E-02
-.364E+02 0.277E+01 -.243E+02 0.429E+02 -.309E+01 0.197E+02 -.631E+01 0.309E+00 0.458E+01 -.263E-03 0.790E-04 -.328E-01
-----------------------------------------------------------------------------------------------
0.587E+02 -.220E+02 -.120E+03 -.270E-12 -.377E-12 0.190E-11 -.587E+02 0.221E+02 0.128E+03 -.146E-01 -.113E+00 -.844E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.075160 -0.019321 -1.338323
3.60523 4.95029 15.29500 -0.075160 -0.019321 -1.338323
6.76646 8.93820 21.15683 0.039236 0.091161 0.013842
3.16122 3.98791 21.15683 0.039236 0.091161 0.013842
3.21289 8.13959 18.37184 0.357035 0.027582 -0.300625
3.99071 1.77351 12.34881 -0.462156 0.332837 -1.664623
6.81812 3.18929 18.37184 0.357035 0.027582 -0.300625
0.38547 6.72381 12.34881 -0.462156 0.332837 -1.664623
0.69388 2.19763 18.68517 -0.021416 -0.010762 0.063364
6.53042 7.73288 12.04996 0.456706 -0.275850 0.306521
4.29911 7.14792 18.68517 -0.021416 -0.010762 0.063364
2.92519 2.78258 12.04996 0.456706 -0.275850 0.306521
3.17584 9.16712 19.46425 -0.082930 -0.016046 0.190753
4.03060 0.75340 11.27865 0.006958 0.405604 0.490433
6.78108 4.21682 19.46425 -0.082930 -0.016046 0.190753
0.42537 5.70369 11.27865 0.006958 0.405604 0.490433
3.52663 8.77894 17.08060 -0.029153 0.084416 -0.050252
3.67347 1.12733 13.66933 -0.002720 -0.365896 1.376125
7.13187 3.82864 17.08060 -0.029153 0.084416 -0.050252
0.06823 6.07763 13.66933 -0.002720 -0.365896 1.376125
1.91159 7.44141 18.30130 -0.254851 -0.165347 0.077055
5.31508 2.45511 12.46706 0.086670 0.075563 0.445255
5.51682 2.49111 18.30130 -0.254851 -0.165347 0.077055
1.70985 7.40541 12.46706 0.086670 0.075563 0.445255
1.58847 0.70781 16.38946 0.050728 0.074312 0.533991
5.62200 9.19278 14.20054 0.061122 0.087953 0.699303
5.19370 5.65810 16.38946 0.050728 0.074312 0.533991
2.01677 4.24249 14.20054 0.061122 0.087953 0.699303
2.37590 5.00233 16.95806 -0.137793 0.085980 0.494581
4.83457 4.89826 13.63194 -0.111470 -0.019860 0.654673
5.98113 0.05203 16.95806 -0.137793 0.085980 0.494581
1.22934 9.84856 13.63194 -0.111470 -0.019860 0.654673
0.40072 7.92713 15.79183 0.256778 0.178954 1.023555
6.80975 1.97346 14.79817 0.099163 0.073106 0.936429
4.00595 2.97683 15.79183 0.256778 0.178954 1.023555
3.20452 6.92376 14.79817 0.099163 0.073106 0.936429
1.04205 0.33880 20.50448 0.164195 0.000028 0.000084
1.07038 7.65802 22.05128 -0.061821 0.012619 -0.038751
4.64728 5.28909 20.50448 0.164195 0.000028 0.000084
4.67562 2.70773 22.05128 -0.061821 0.012619 -0.038751
1.69414 5.22649 20.57494 0.043371 0.023666 0.070526
1.83174 2.57476 22.05112 0.061894 0.047678 0.008488
5.29938 0.27620 20.57494 0.043371 0.023666 0.070526
5.43698 7.52505 22.05112 0.061894 0.047678 0.008488
3.18230 5.14443 23.00861 -0.026061 -0.021401 -0.150759
3.18564 2.79058 19.54235 -0.051159 -0.002506 0.117727
6.78753 0.19414 23.00861 -0.026061 -0.021401 -0.150759
6.79087 7.74088 19.54235 -0.051159 -0.002506 0.117727
1.35905 1.22616 17.19492 0.168912 -0.151390 -0.233665
5.85142 8.67443 13.39508 0.022668 -0.250419 -0.491868
4.96429 6.17645 17.19492 0.168912 -0.151390 -0.233665
2.24618 3.72414 13.39508 0.022668 -0.250419 -0.491868
2.33469 0.09726 16.61138 -0.168253 0.180174 -0.071581
4.87578 9.80333 13.97862 -0.116742 0.131750 -0.240120
5.93992 5.04756 16.61138 -0.168253 0.180174 -0.071581
1.27055 4.85303 13.97862 -0.116742 0.131750 -0.240120
1.51617 4.51888 16.87672 0.167832 0.090104 -0.100518
5.69430 5.38171 13.71328 0.120293 0.123357 -0.273717
5.12141 9.46917 16.87672 0.167832 0.090104 -0.100518
2.08906 0.43142 13.71328 0.120293 0.123357 -0.273717
2.18513 5.81929 17.47167 -0.014783 -0.149152 -0.155198
5.02534 4.08130 13.11833 0.007884 -0.127555 -0.282598
5.79037 0.86900 17.47167 -0.014783 -0.149152 -0.155198
1.42010 9.03159 13.11833 0.007884 -0.127555 -0.282598
0.98930 7.66266 16.53308 -0.224558 0.023440 -0.536933
6.22117 2.23793 14.05692 -0.131880 0.060446 -0.601856
4.59454 2.71236 16.53308 -0.224558 0.023440 -0.536933
2.61593 7.18823 14.05692 -0.131880 0.060446 -0.601856
0.26598 7.16896 15.18459 -0.032449 -0.389744 -0.655620
6.94449 2.73163 15.40541 -0.026055 -0.186934 -0.512457
3.87121 2.21866 15.18459 -0.032449 -0.389744 -0.655620
3.33926 7.68193 15.40541 -0.026055 -0.186934 -0.512457
0.73504 0.98068 19.79084 -0.054634 0.014003 0.004220
0.63969 7.10711 22.74668 0.056530 0.077514 -0.012208
4.34027 5.93098 19.79084 -0.054634 0.014003 0.004220
4.24493 2.15681 22.74668 0.056530 0.077514 -0.012208
1.87203 9.81414 20.09593 -0.163051 0.030510 0.089328
1.90088 8.01406 22.44551 -0.009332 -0.011227 0.039436
5.47726 4.86384 20.09593 -0.163051 0.030510 0.089328
5.50612 3.06377 22.44551 -0.009332 -0.011227 0.039436
0.90815 4.92109 20.03623 -0.089493 -0.116780 -0.005732
1.01503 2.92314 22.46938 0.057161 -0.087332 -0.045457
4.51338 -0.02920 20.03623 -0.089493 -0.116780 -0.005732
4.62027 7.87344 22.46938 0.057161 -0.087332 -0.045457
1.52958 6.15181 20.83757 0.034005 0.079963 0.034430
1.56676 1.77071 21.52070 -0.028337 -0.029574 0.003937
5.13482 1.20152 20.83757 0.034005 0.079963 0.034430
5.17200 6.72100 21.52070 -0.028337 -0.029574 0.003937
2.39159 5.17778 23.58536 -0.077331 -0.028717 0.081262
2.36878 2.66801 19.00186 -0.136516 0.016666 -0.002389
5.99682 0.22748 23.58536 -0.077331 -0.028717 0.081262
5.97402 7.61831 19.00186 -0.136516 0.016666 -0.002389
0.35337 0.20789 23.60293 0.086222 -0.011737 0.066771
0.37111 7.70434 18.95057 0.184740 0.008162 -0.056838
3.95861 5.15819 23.60293 0.086222 -0.011737 0.066771
3.97634 2.75405 18.95057 0.184740 0.008162 -0.056838
-----------------------------------------------------------------------------------
total drift: -0.003560 0.004966 0.002287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7042856555 eV
energy without entropy= -500.6359039758 energy(sigma->0) = -500.67009482
d Force = 0.6942433E-02[-0.606E-03, 0.145E-01] d Energy = 0.7180891E-02-0.238E-03
d Force = 0.1753952E+02[ 0.177E+02, 0.174E+02] d Ewald = 0.1753931E+02 0.218E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3130565E-02 (-0.4603489E-01)
number of electron 320.0000010 magnetization
augmentation part 24.3045228 magnetization
free energy = -0.495767765992E+03 energy without entropy= -0.495699801299E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2520360E-02 (-0.9264789E-03)
number of electron 320.0000010 magnetization
augmentation part 24.2654603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1385
0.1385
free energy = -0.495770286352E+03 energy without entropy= -0.495701588937E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4994068E-03 (-0.1570192E-02)
number of electron 320.0000010 magnetization
augmentation part 24.3355442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5669
1.0833 0.0506
free energy = -0.495769786946E+03 energy without entropy= -0.495704802962E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1220947E-02 (-0.1765429E-03)
number of electron 320.0000010 magnetization
augmentation part 24.3022178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4531
1.1080 0.0506 0.2006
free energy = -0.495768565998E+03 energy without entropy= -0.495700561219E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.4683166E-03 (-0.7065753E-03)
number of electron 320.0000010 magnetization
augmentation part 24.2981479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
2.2446 0.9728 0.0507 0.0463
free energy = -0.495769034315E+03 energy without entropy= -0.495701180517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5292422E-03 (-0.1852747E-03)
number of electron 320.0000010 magnetization
augmentation part 24.3053405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
2.3199 0.9428 0.6597 0.0506 0.0462
free energy = -0.495768505073E+03 energy without entropy= -0.495700715816E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1145572E-04 (-0.5767142E-05)
number of electron 320.0000010 magnetization
augmentation part 24.3012998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
2.3914 1.0634 1.0634 0.3345 0.0506 0.0462
free energy = -0.495768493617E+03 energy without entropy= -0.495700364816E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.9874384E-06 (-0.1527965E-05)
number of electron 320.0000010 magnetization
augmentation part 24.3012998 magnetization
free energy = -0.495768494604E+03 energy without entropy= -0.495700330180E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5655 2 -41.5655 3 -44.6849 4 -44.6849 5 -99.9786
6 -96.3307 7 -99.9786 8 -96.3309 9 -79.7131 10 -76.1355
11 -79.7131 12 -76.1355 13 -79.7867 14 -75.9854 15 -79.7867
16 -75.9856 17 -79.3614 18 -76.5112 19 -79.3614 20 -76.5113
21 -79.6374 22 -76.3626 23 -79.6374 24 -76.3624 25 -78.8227
26 -76.9801 27 -78.8227 28 -76.9801 29 -78.8703 30 -76.6550
31 -78.8703 32 -76.6550 33 -78.3486 34 -77.7073 35 -78.3486
36 -77.7073 37 -80.4589 38 -81.8095 39 -80.4589 40 -81.8095
41 -80.3725 42 -81.0536 43 -80.3725 44 -81.0536 45 -81.6263
46 -80.1408 47 -81.6263 48 -80.1408 49 -42.6563 50 -40.2556
51 -42.6563 52 -40.2555 53 -42.3965 54 -40.3757 55 -42.3965
56 -40.3757 57 -42.3575 58 -40.0521 59 -42.3575 60 -40.0521
61 -42.6751 62 -40.1455 63 -42.6751 64 -40.1455 65 -42.3342
66 -40.9258 67 -42.3342 68 -40.9259 69 -41.5722 70 -41.6582
71 -41.5722 72 -41.6582 73 -43.5257 74 -45.2605 75 -43.5257
76 -45.2605 77 -43.3653 78 -45.2471 79 -43.3653 80 -45.2471
81 -43.3957 82 -44.8166 83 -43.3957 84 -44.8166 85 -44.1957
86 -44.1308 87 -44.1957 88 -44.1308 89 -45.2474 90 -43.5515
91 -45.2474 92 -43.5515 93 -45.2696 94 -43.4523 95 -45.2696
96 -43.4523
E-fermi : -2.2508 XC(G=0): -4.4494 alpha+bet : -3.1374
Fermi energy: -2.2508344504
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4252 2.00000
2 -28.4137 2.00000
3 -26.4110 2.00000
4 -26.3740 2.00000
5 -26.2215 2.00000
6 -26.1925 2.00000
7 -25.6411 2.00000
8 -25.6373 2.00000
9 -25.1805 2.00000
10 -25.0999 2.00000
11 -24.9530 2.00000
12 -24.9414 2.00000
13 -24.8377 2.00000
14 -24.8266 2.00000
15 -24.8035 2.00000
16 -24.7886 2.00000
17 -24.2987 2.00000
18 -24.2721 2.00000
19 -24.2154 2.00000
20 -24.2095 2.00000
21 -24.1045 2.00000
22 -24.0824 2.00000
23 -23.5521 2.00000
24 -23.4843 2.00000
25 -23.4599 2.00000
26 -23.4395 2.00000
27 -22.9837 2.00000
28 -22.9708 2.00000
29 -22.3333 2.00000
30 -22.3265 2.00000
31 -21.6935 2.00000
32 -21.6298 2.00000
33 -21.4009 2.00000
34 -21.3270 2.00000
35 -20.8132 2.00000
36 -20.7011 2.00000
37 -20.5902 2.00000
38 -20.5861 2.00000
39 -20.3919 2.00000
40 -20.3829 2.00000
41 -14.6267 2.00000
42 -14.3411 2.00000
43 -14.2360 2.00000
44 -14.2194 2.00000
45 -14.0884 2.00000
46 -14.0774 2.00000
47 -13.5348 2.00000
48 -13.5339 2.00000
49 -13.2819 2.00000
50 -13.2267 2.00000
51 -13.1908 2.00000
52 -13.1286 2.00000
53 -12.8566 2.00000
54 -12.7023 2.00000
55 -12.1607 2.00000
56 -12.0278 2.00000
57 -11.7996 2.00000
58 -11.7117 2.00000
59 -11.6783 2.00000
60 -11.6174 2.00000
61 -11.5117 2.00000
62 -11.4328 2.00000
63 -11.3510 2.00000
64 -11.3352 2.00000
65 -11.1395 2.00000
66 -11.0513 2.00000
67 -11.0074 2.00000
68 -10.8379 2.00000
69 -10.8371 2.00000
70 -10.6563 2.00000
71 -10.5841 2.00000
72 -10.5311 2.00000
73 -10.4110 2.00000
74 -10.4006 2.00000
75 -10.3155 2.00000
76 -10.2460 2.00000
77 -10.1778 2.00000
78 -10.0234 2.00000
79 -9.9656 2.00000
80 -9.8546 2.00000
81 -9.7114 2.00000
82 -9.6353 2.00000
83 -9.5649 2.00000
84 -9.5281 2.00000
85 -9.4099 2.00000
86 -9.0891 2.00000
87 -9.0606 2.00000
88 -9.0079 2.00000
89 -8.8820 2.00000
90 -8.8362 2.00000
91 -8.7845 2.00000
92 -8.4039 2.00000
93 -8.3724 2.00000
94 -8.2900 2.00000
95 -8.2657 2.00000
96 -8.1904 2.00000
97 -8.1900 2.00000
98 -8.1315 2.00000
99 -8.0953 2.00000
100 -8.0744 2.00000
101 -8.0081 2.00000
102 -7.9983 2.00000
103 -7.9812 2.00000
104 -7.8775 2.00000
105 -7.8261 2.00000
106 -7.7948 2.00000
107 -7.7935 2.00000
108 -7.7500 2.00000
109 -7.7409 2.00000
110 -7.6567 2.00000
111 -7.5399 2.00000
112 -7.4619 2.00000
113 -7.3931 2.00000
114 -7.3289 2.00000
115 -7.3059 2.00000
116 -7.2798 2.00000
117 -7.2441 2.00000
118 -7.2182 2.00000
119 -7.1565 2.00000
120 -7.0651 2.00000
121 -7.0400 2.00000
122 -6.9988 2.00000
123 -6.5823 2.00000
124 -6.4534 2.00000
125 -6.3315 2.00000
126 -6.2255 2.00000
127 -6.1393 2.00000
128 -6.0756 2.00000
129 -5.9757 2.00000
130 -5.9632 2.00000
131 -5.8929 2.00000
132 -5.8806 2.00000
133 -5.8506 2.00000
134 -5.8167 2.00000
135 -5.7432 2.00000
136 -5.7110 2.00000
137 -5.3561 2.00000
138 -5.1304 2.00000
139 -4.7522 2.00000
140 -4.7367 2.00000
141 -4.6947 2.00000
142 -4.6393 2.00000
143 -4.4785 2.00000
144 -4.4405 2.00000
145 -4.3344 2.00000
146 -4.2820 2.00000
147 -4.1195 2.00000
148 -4.1025 2.00000
149 -4.0936 2.00000
150 -4.0874 2.00000
151 -3.9528 2.00000
152 -3.8768 2.00000
153 -3.5777 2.00000
154 -3.5685 2.00000
155 -2.6545 2.00000
156 -2.5835 2.00000
157 -2.5264 2.00000
158 -2.3545 1.99663
159 -2.3281 1.97124
160 -2.2677 1.36644
161 -2.2648 1.30809
162 -1.3971 0.00000
163 -1.1028 0.00000
164 -0.2923 0.00000
165 0.1585 0.00000
166 0.4739 0.00000
167 0.7422 0.00000
168 0.9609 0.00000
169 1.3310 0.00000
170 1.4319 0.00000
171 1.5875 0.00000
172 1.8113 0.00000
173 1.9766 0.00000
174 2.0093 0.00000
175 2.0695 0.00000
176 2.2896 0.00000
177 2.5244 0.00000
178 2.5685 0.00000
179 2.6823 0.00000
180 2.7840 0.00000
181 2.8227 0.00000
182 2.8730 0.00000
183 2.9719 0.00000
184 3.0816 0.00000
185 3.2290 0.00000
186 3.3035 0.00000
187 3.4752 0.00000
188 3.6117 0.00000
189 3.6732 0.00000
190 3.6811 0.00000
191 3.7933 0.00000
192 3.7956 0.00000
193 3.8493 0.00000
194 3.9417 0.00000
195 3.9902 0.00000
196 4.0205 0.00000
197 4.0955 0.00000
198 4.1073 0.00000
199 4.3059 0.00000
200 4.3246 0.00000
201 4.4230 0.00000
202 4.4646 0.00000
203 4.5129 0.00000
204 4.5737 0.00000
205 4.6175 0.00000
206 4.7174 0.00000
207 4.8554 0.00000
208 4.8762 0.00000
209 5.0252 0.00000
210 5.1161 0.00000
211 5.1165 0.00000
212 5.1618 0.00000
213 5.1840 0.00000
214 5.2009 0.00000
215 5.3477 0.00000
216 5.3994 0.00000
217 5.5058 0.00000
218 5.5234 0.00000
219 5.6168 0.00000
220 5.6235 0.00000
221 5.6754 0.00000
222 5.8019 0.00000
223 5.8037 0.00000
224 5.8467 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4205 2.00000
2 -28.4148 2.00000
3 -26.4010 2.00000
4 -26.3824 2.00000
5 -26.2145 2.00000
6 -26.1999 2.00000
7 -25.6419 2.00000
8 -25.6400 2.00000
9 -25.1319 2.00000
10 -25.0778 2.00000
11 -25.0184 2.00000
12 -25.0120 2.00000
13 -24.8348 2.00000
14 -24.8292 2.00000
15 -24.8237 2.00000
16 -24.8122 2.00000
17 -24.2584 2.00000
18 -24.2348 2.00000
19 -24.2045 2.00000
20 -24.2024 2.00000
21 -24.0796 2.00000
22 -24.0650 2.00000
23 -23.5831 2.00000
24 -23.5532 2.00000
25 -23.4136 2.00000
26 -23.3975 2.00000
27 -22.9813 2.00000
28 -22.9748 2.00000
29 -22.3333 2.00000
30 -22.3299 2.00000
31 -21.6671 2.00000
32 -21.6337 2.00000
33 -21.3989 2.00000
34 -21.3655 2.00000
35 -20.7825 2.00000
36 -20.7306 2.00000
37 -20.5811 2.00000
38 -20.5768 2.00000
39 -20.3910 2.00000
40 -20.3865 2.00000
41 -14.6706 2.00000
42 -14.5582 2.00000
43 -14.2287 2.00000
44 -14.2168 2.00000
45 -14.0772 2.00000
46 -14.0738 2.00000
47 -13.5422 2.00000
48 -13.5416 2.00000
49 -13.3172 2.00000
50 -13.2399 2.00000
51 -13.1880 2.00000
52 -13.0286 2.00000
53 -12.8123 2.00000
54 -12.5535 2.00000
55 -12.1490 2.00000
56 -12.1357 2.00000
57 -11.7520 2.00000
58 -11.7228 2.00000
59 -11.5968 2.00000
60 -11.5691 2.00000
61 -11.5138 2.00000
62 -11.4592 2.00000
63 -11.2402 2.00000
64 -11.2076 2.00000
65 -11.0902 2.00000
66 -11.0863 2.00000
67 -10.9566 2.00000
68 -10.9004 2.00000
69 -10.8883 2.00000
70 -10.7974 2.00000
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72 -10.5015 2.00000
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74 -10.4362 2.00000
75 -10.2801 2.00000
76 -10.2077 2.00000
77 -10.2004 2.00000
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79 -9.8429 2.00000
80 -9.8404 2.00000
81 -9.7162 2.00000
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84 -9.5339 2.00000
85 -9.2954 2.00000
86 -9.1447 2.00000
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88 -9.0579 2.00000
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90 -8.8643 2.00000
91 -8.6479 2.00000
92 -8.4871 2.00000
93 -8.4118 2.00000
94 -8.4012 2.00000
95 -8.2603 2.00000
96 -8.1834 2.00000
97 -8.1516 2.00000
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99 -8.0926 2.00000
100 -8.0502 2.00000
101 -8.0477 2.00000
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103 -7.9934 2.00000
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111 -7.5581 2.00000
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114 -7.3722 2.00000
115 -7.2728 2.00000
116 -7.2678 2.00000
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118 -7.2222 2.00000
119 -7.1729 2.00000
120 -7.1108 2.00000
121 -7.0550 2.00000
122 -7.0269 2.00000
123 -6.5300 2.00000
124 -6.4778 2.00000
125 -6.2668 2.00000
126 -6.2591 2.00000
127 -6.2093 2.00000
128 -6.1206 2.00000
129 -6.0273 2.00000
130 -5.9688 2.00000
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134 -5.7976 2.00000
135 -5.6986 2.00000
136 -5.6854 2.00000
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138 -5.2014 2.00000
139 -4.8139 2.00000
140 -4.7860 2.00000
141 -4.7125 2.00000
142 -4.6508 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: 1289728
Edisp (eV): -4.94026
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76978.45363 76944.58288-83281.65533 -268.20553 1030.00093 391.65171
Hartree 81798.57232 82014.41393-75977.83965 -149.19095 481.69954 198.30983
E(xc) -1468.13886 -1470.23783 -1470.73399 -0.80310 3.13070 0.89834
Local ************************154982.60028 384.53976 -1362.18912 -533.79987
n-local -845.08603 -845.23505 -848.98673 1.24588 4.70700 1.29951
augment 207.38415 214.00765 214.83767 2.31741 -10.16105 -3.90020
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.73489 -6.97244 -6.25790 0.02980 0.16287 0.03582
-------------------------------------------------------------------------------------
Total 1.77783 -0.13502 -1.71375 1.12584 -1.96341 0.09848
in kB 1.53463 -0.11655 -1.47931 0.97182 -1.69482 0.08501
external pressure = -0.02 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
0.586E+02 -.215E+02 -.126E+03 0.341E-12 0.404E-13 0.580E-11 -.586E+02 0.216E+02 0.129E+03 -.141E-01 -.266E-01 -.265E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.075377 -0.020343 -1.339380
3.60523 4.95029 15.29500 -0.075377 -0.020343 -1.339380
6.76604 8.93869 21.15667 0.044703 0.093978 0.015505
3.16080 3.98840 21.15667 0.044703 0.093978 0.015505
3.21347 8.13936 18.37314 0.278147 0.010995 -0.255136
3.99071 1.77351 12.34881 -0.465069 0.330101 -1.686881
6.81871 3.18906 18.37314 0.278147 0.010995 -0.255136
0.38547 6.72381 12.34881 -0.465069 0.330101 -1.686881
0.69532 2.19791 18.68553 -0.031083 -0.003817 0.061705
6.53042 7.73288 12.04996 0.464655 -0.282894 0.314890
4.30055 7.14820 18.68553 -0.031083 -0.003817 0.061705
2.92519 2.78258 12.04996 0.464655 -0.282894 0.314890
3.17477 9.16661 19.46714 -0.071014 -0.048397 0.160340
4.03060 0.75340 11.27865 0.007252 0.418312 0.509835
6.78001 4.21632 19.46714 -0.071014 -0.048397 0.160340
0.42537 5.70369 11.27865 0.007252 0.418312 0.509835
3.52543 8.77951 17.08266 -0.018828 0.092630 -0.069185
3.67347 1.12733 13.66933 -0.002237 -0.365955 1.377722
7.13067 3.82922 17.08266 -0.018828 0.092630 -0.069185
0.06823 6.07763 13.66933 -0.002237 -0.365955 1.377722
1.91125 7.43931 18.30292 -0.189784 -0.132418 0.078802
5.31508 2.45511 12.46706 0.081850 0.073821 0.450167
5.51648 2.48902 18.30292 -0.189784 -0.132418 0.078802
1.70985 7.40541 12.46706 0.081850 0.073821 0.450167
1.58847 0.70781 16.38946 0.050369 0.074813 0.533587
5.62200 9.19278 14.20054 0.060484 0.088318 0.700301
5.19370 5.65810 16.38946 0.050369 0.074813 0.533587
2.01677 4.24249 14.20054 0.060484 0.088318 0.700301
2.37590 5.00233 16.95806 -0.141045 0.080880 0.491158
4.83457 4.89826 13.63194 -0.111117 -0.019511 0.655338
5.98113 0.05203 16.95806 -0.141045 0.080880 0.491158
1.22934 9.84856 13.63194 -0.111117 -0.019511 0.655338
0.40072 7.92713 15.79183 0.257358 0.179549 1.024141
6.80975 1.97346 14.79817 0.100202 0.074654 0.939026
4.00595 2.97683 15.79183 0.257358 0.179549 1.024141
3.20452 6.92376 14.79817 0.100202 0.074654 0.939026
1.04121 0.33988 20.50462 0.142767 0.010594 0.014984
1.06998 7.66009 22.05195 -0.044198 0.023820 -0.050018
4.64644 5.29017 20.50462 0.142767 0.010594 0.014984
4.67521 2.70979 22.05195 -0.044198 0.023820 -0.050018
1.69401 5.22647 20.57561 0.032205 0.021601 0.067874
1.83356 2.57422 22.04959 0.061969 0.044197 0.010789
5.29925 0.27617 20.57561 0.032205 0.021601 0.067874
5.43879 7.52451 22.04959 0.061969 0.044197 0.010789
3.18210 5.14456 23.00843 -0.023263 -0.018760 -0.130331
3.18528 2.79150 19.54292 -0.041413 -0.006533 0.102169
6.78733 0.19426 23.00843 -0.023263 -0.018760 -0.130331
6.79051 7.74179 19.54292 -0.041413 -0.006533 0.102169
1.35905 1.22616 17.19492 0.170355 -0.152513 -0.234444
5.85142 8.67443 13.39508 0.024000 -0.251432 -0.493567
4.96429 6.17645 17.19492 0.170355 -0.152513 -0.234444
2.24618 3.72414 13.39508 0.024000 -0.251432 -0.493567
2.33469 0.09726 16.61138 -0.171008 0.181946 -0.070227
4.87578 9.80333 13.97862 -0.117026 0.132239 -0.240442
5.93992 5.04756 16.61138 -0.171008 0.181946 -0.070227
1.27055 4.85303 13.97862 -0.117026 0.132239 -0.240442
1.51617 4.51888 16.87672 0.172816 0.093103 -0.100164
5.69430 5.38171 13.71328 0.120116 0.123382 -0.274110
5.12141 9.46917 16.87672 0.172816 0.093103 -0.100164
2.08906 0.43142 13.71328 0.120116 0.123382 -0.274110
2.18513 5.81929 17.47167 -0.016210 -0.146155 -0.152133
5.02534 4.08130 13.11833 0.007849 -0.129212 -0.283085
5.79037 0.86900 17.47167 -0.016210 -0.146155 -0.152133
1.42010 9.03159 13.11833 0.007849 -0.129212 -0.283085
0.98930 7.66266 16.53308 -0.224659 0.022884 -0.535721
6.22117 2.23793 14.05692 -0.133126 0.061169 -0.603512
4.59454 2.71236 16.53308 -0.224659 0.022884 -0.535721
2.61593 7.18823 14.05692 -0.133126 0.061169 -0.603512
0.26598 7.16896 15.18459 -0.032453 -0.390166 -0.656341
6.94449 2.73163 15.40541 -0.026799 -0.188321 -0.514918
3.87121 2.21866 15.18459 -0.032453 -0.390166 -0.656341
3.33926 7.68193 15.40541 -0.026799 -0.188321 -0.514918
0.73469 0.98181 19.79071 -0.051450 0.011374 0.004925
0.63791 7.10982 22.74640 0.056438 0.071597 -0.001564
4.33992 5.93211 19.79071 -0.051450 0.011374 0.004925
4.24314 2.15953 22.74640 0.056438 0.071597 -0.001564
1.87060 9.81472 20.09762 -0.143531 0.021398 0.074853
1.90186 8.01434 22.44537 -0.026359 -0.019596 0.035873
5.47584 4.86443 20.09762 -0.143531 0.021398 0.074853
5.50709 3.06405 22.44537 -0.026359 -0.019596 0.035873
0.90680 4.91884 20.03934 -0.084293 -0.109052 -0.004841
1.01727 2.92223 22.46867 0.055315 -0.090517 -0.045587
4.51203 -0.03146 20.03934 -0.084293 -0.109052 -0.004841
4.62250 7.87253 22.46867 0.055315 -0.090517 -0.045587
1.52961 6.15246 20.83595 0.033131 0.077409 0.033109
1.56892 1.76940 21.51981 -0.031493 -0.024362 0.005377
5.13485 1.20217 20.83595 0.033131 0.077409 0.033109
5.17416 6.71969 21.51981 -0.031493 -0.024362 0.005377
2.39193 5.17590 23.58626 -0.071092 -0.028895 0.072737
2.36838 2.66775 19.00240 -0.127953 0.019214 0.001106
5.99716 0.22560 23.58626 -0.071092 -0.028895 0.072737
5.97362 7.61805 19.00240 -0.127953 0.019214 0.001106
0.35331 0.20742 23.60303 0.076728 -0.012398 0.055215
0.37143 7.70467 18.95142 0.173169 0.007271 -0.049939
3.95855 5.15771 23.60303 0.076728 -0.012398 0.055215
3.97667 2.75437 18.95142 0.173169 0.007271 -0.049939
-----------------------------------------------------------------------------------
total drift: 0.001546 0.001455 -0.002226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7087558297 eV
energy without entropy= -500.6405914050 energy(sigma->0) = -500.67467362
d Force = 0.4466971E-02[ 0.413E-02, 0.481E-02] d Energy = 0.4470174E-02-0.320E-05
d Force = 0.5006682E+01[ 0.501E+01, 0.500E+01] d Ewald = 0.5006682E+01-0.339E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004470 1 .order -0.004467 -0.004807 -0.004127
(g-gl).g = 0.630E-01 g.g = 0.626E-01 gl.gl = 0.294E-01
g(Force) = 0.626E-01 g(Stress)= 0.000E+00 ortho =-0.714E-03
gamma = 2.14122
trial = 0.07875
opt step = 0.31499 (harmonic = 0.55627) maximal distance =0.01244704
next E = -500.721265 (d E = -0.01698)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1154096E-02 (-0.4142447E+00)
number of electron 320.0000009 magnetization
augmentation part 24.3109560 magnetization
free energy = -0.495769647713E+03 energy without entropy= -0.495702382871E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3838736E-01 (-0.8356136E-02)
number of electron 320.0000009 magnetization
augmentation part 24.1954646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1648
0.1648
free energy = -0.495808035076E+03 energy without entropy= -0.495748856013E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2512409E-01 (-0.1112582E-01)
number of electron 320.0000009 magnetization
augmentation part 24.3773977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5724
1.0695 0.0754
free energy = -0.495782910984E+03 energy without entropy= -0.495725434943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4121025E-02 (-0.4303798E-03)
number of electron 320.0000009 magnetization
augmentation part 24.2560562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4913
1.1035 0.0723 0.2980
free energy = -0.495778789959E+03 energy without entropy= -0.495710441618E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.5751144E-02 (-0.4288095E-02)
number of electron 320.0000009 magnetization
augmentation part 24.2659517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
2.0314 0.9527 0.0732 0.0458
free energy = -0.495784541104E+03 energy without entropy= -0.495721420180E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1348852E-03 (-0.4526423E-02)
number of electron 320.0000009 magnetization
augmentation part 24.3828293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
2.3205 0.9492 0.5211 0.0724 0.0459
free energy = -0.495784406218E+03 energy without entropy= -0.495729431430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.8525291E-02 (-0.7523369E-04)
number of electron 320.0000009 magnetization
augmentation part 24.3043449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
2.3489 0.8186 0.6632 0.6632 0.0724 0.0459
free energy = -0.495775880927E+03 energy without entropy= -0.495708475392E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.3435778E-04 (-0.2823301E-04)
number of electron 320.0000009 magnetization
augmentation part 24.2992091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
2.4176 1.0618 1.0618 0.5882 0.3354 0.0724 0.0459
free energy = -0.495775915285E+03 energy without entropy= -0.495707922903E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9285213E-07 (-0.6662281E-05)
number of electron 320.0000009 magnetization
augmentation part 24.2992091 magnetization
free energy = -0.495775915378E+03 energy without entropy= -0.495708056343E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5707 2 -41.5707 3 -44.6680 4 -44.6680 5 -99.9948
6 -96.3270 7 -99.9948 8 -96.3269 9 -79.7427 10 -76.1298
11 -79.7427 12 -76.1303 13 -79.7887 14 -75.9795 15 -79.7887
16 -75.9791 17 -79.3963 18 -76.5087 19 -79.3963 20 -76.5087
21 -79.6225 22 -76.3587 23 -79.6225 24 -76.3582 25 -78.8317
26 -76.9834 27 -78.8317 28 -76.9834 29 -78.8756 30 -76.6564
31 -78.8756 32 -76.6563 33 -78.3538 34 -77.7178 35 -78.3537
36 -77.7178 37 -80.4669 38 -81.7984 39 -80.4669 40 -81.7984
41 -80.3684 42 -81.0540 43 -80.3684 44 -81.0540 45 -81.6217
46 -80.1312 47 -81.6217 48 -80.1312 49 -42.6677 50 -40.2567
51 -42.6677 52 -40.2567 53 -42.4080 54 -40.3779 55 -42.4080
56 -40.3779 57 -42.3709 58 -40.0531 59 -42.3709 60 -40.0531
61 -42.6735 62 -40.1456 63 -42.6735 64 -40.1455 65 -42.3384
66 -40.9322 67 -42.3383 68 -40.9322 69 -41.5761 70 -41.6733
71 -41.5760 72 -41.6734 73 -43.5304 74 -45.2684 75 -43.5304
76 -45.2684 77 -43.3990 78 -45.2321 79 -43.3990 80 -45.2321
81 -43.3799 82 -44.8230 83 -43.3799 84 -44.8230 85 -44.1940
86 -44.1227 87 -44.1940 88 -44.1227 89 -45.2379 90 -43.5414
91 -45.2379 92 -43.5414 93 -45.2550 94 -43.4294 95 -45.2550
96 -43.4294
E-fermi : -2.2458 XC(G=0): -4.4505 alpha+bet : -3.1374
Fermi energy: -2.2457634918
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.4021 2.00000
3 -26.4021 2.00000
4 -26.3645 2.00000
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22 -24.0843 2.00000
23 -23.5605 2.00000
24 -23.4907 2.00000
25 -23.4674 2.00000
26 -23.4494 2.00000
27 -22.9883 2.00000
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29 -22.3431 2.00000
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31 -21.6957 2.00000
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48 -13.5407 2.00000
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50 -13.2229 2.00000
51 -13.1936 2.00000
52 -13.1203 2.00000
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54 -12.7203 2.00000
55 -12.1715 2.00000
56 -12.0327 2.00000
57 -11.8060 2.00000
58 -11.7207 2.00000
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60 -11.6266 2.00000
61 -11.5107 2.00000
62 -11.4360 2.00000
63 -11.3564 2.00000
64 -11.3394 2.00000
65 -11.1464 2.00000
66 -11.0567 2.00000
67 -10.9980 2.00000
68 -10.8404 2.00000
69 -10.8280 2.00000
70 -10.6629 2.00000
71 -10.5916 2.00000
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95 -8.2738 2.00000
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97 -8.1897 2.00000
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99 -8.0951 2.00000
100 -8.0725 2.00000
101 -8.0087 2.00000
102 -7.9918 2.00000
103 -7.9794 2.00000
104 -7.8897 2.00000
105 -7.8258 2.00000
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137 -5.3610 2.00000
138 -5.1359 2.00000
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148 -4.0986 2.00000
149 -4.0904 2.00000
150 -4.0842 2.00000
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152 -3.8800 2.00000
153 -3.5794 2.00000
154 -3.5703 2.00000
155 -2.6481 2.00000
156 -2.5806 2.00000
157 -2.5234 2.00000
158 -2.3503 1.99690
159 -2.3240 1.97306
160 -2.2631 1.37579
161 -2.2603 1.31835
162 -1.3950 0.00000
163 -1.0903 0.00000
164 -0.2952 0.00000
165 0.1625 0.00000
166 0.4666 0.00000
167 0.7341 0.00000
168 0.9768 0.00000
169 1.3268 0.00000
170 1.4335 0.00000
171 1.5866 0.00000
172 1.8060 0.00000
173 1.9598 0.00000
174 2.0128 0.00000
175 2.0680 0.00000
176 2.2885 0.00000
177 2.5142 0.00000
178 2.5605 0.00000
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181 2.8107 0.00000
182 2.8600 0.00000
183 2.9558 0.00000
184 3.0585 0.00000
185 3.2196 0.00000
186 3.2908 0.00000
187 3.4717 0.00000
188 3.6012 0.00000
189 3.6604 0.00000
190 3.6638 0.00000
191 3.7901 0.00000
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193 3.8362 0.00000
194 3.9192 0.00000
195 3.9771 0.00000
196 4.0173 0.00000
197 4.0920 0.00000
198 4.0949 0.00000
199 4.3001 0.00000
200 4.3214 0.00000
201 4.4192 0.00000
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203 4.5063 0.00000
204 4.5756 0.00000
205 4.6163 0.00000
206 4.7264 0.00000
207 4.8526 0.00000
208 4.8699 0.00000
209 5.0172 0.00000
210 5.1123 0.00000
211 5.1127 0.00000
212 5.1582 0.00000
213 5.1855 0.00000
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220 5.6254 0.00000
221 5.6662 0.00000
222 5.8028 0.00000
223 5.8124 0.00000
224 5.8422 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4091 2.00000
2 -28.4032 2.00000
3 -26.3920 2.00000
4 -26.3731 2.00000
5 -26.2062 2.00000
6 -26.1915 2.00000
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18 -24.2404 2.00000
19 -24.2130 2.00000
20 -24.1834 2.00000
21 -24.0950 2.00000
22 -24.0675 2.00000
23 -23.5893 2.00000
24 -23.5595 2.00000
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29 -22.3431 2.00000
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31 -21.6696 2.00000
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35 -20.7800 2.00000
36 -20.7283 2.00000
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39 -20.3859 2.00000
40 -20.3815 2.00000
41 -14.6903 2.00000
42 -14.5760 2.00000
43 -14.2320 2.00000
44 -14.2224 2.00000
45 -14.0623 2.00000
46 -14.0558 2.00000
47 -13.5485 2.00000
48 -13.5477 2.00000
49 -13.3232 2.00000
50 -13.2406 2.00000
51 -13.1928 2.00000
52 -13.0327 2.00000
53 -12.8213 2.00000
54 -12.5651 2.00000
55 -12.1593 2.00000
56 -12.1440 2.00000
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63 -11.2423 2.00000
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100 -8.0510 2.00000
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154 -3.5820 2.00000
155 -2.5667 2.00000
156 -2.5383 2.00000
157 -2.3397 1.99211
158 -2.3272 1.97881
159 -2.2694 1.49540
160 -2.2675 1.46131
161 -2.2642 1.39775
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163 -0.9296 0.00000
164 -0.4305 0.00000
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166 0.2528 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.4080 2.00000
2 -28.4080 2.00000
3 -26.3848 2.00000
4 -26.3848 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: 1289770
Edisp (eV): -4.94211
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76965.61677 76931.28076-83270.57657 -268.76823 1024.58674 390.12069
Hartree 81787.36755 82002.26639-75966.57669 -149.19198 480.41909 198.43876
E(xc) -1468.08182 -1470.19153 -1470.70313 -0.79626 3.11841 0.89312
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n-local -845.21186 -845.26145 -848.84802 1.16549 4.58022 1.31512
augment 207.36113 214.00167 214.90233 2.28650 -10.12969 -3.86951
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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-------------------------------------------------------------------------------------
Total 1.72521 0.05691 -1.38796 0.84945 -2.42885 -0.14090
in kB 1.48921 0.04913 -1.19809 0.73325 -2.09659 -0.12162
external pressure = 0.11 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-----------------------------------------------------------------------------------------------
0.586E+02 -.200E+02 -.134E+03 -.355E-13 -.380E-12 -.214E-11 -.586E+02 0.200E+02 0.131E+03 0.151E-01 0.596E-01 0.319E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.075987 -0.023514 -1.342627
3.60523 4.95029 15.29500 -0.075987 -0.023514 -1.342627
6.76477 8.94015 21.15616 0.061618 0.102107 0.022341
3.15953 3.98986 21.15616 0.061618 0.102107 0.022341
3.21523 8.13867 18.37705 0.046098 -0.038831 -0.117528
3.99071 1.77351 12.34881 -0.469785 0.328408 -1.716548
6.82046 3.18837 18.37705 0.046098 -0.038831 -0.117528
0.38547 6.72381 12.34881 -0.469785 0.328408 -1.716548
0.69964 2.19876 18.68662 -0.059619 0.018209 0.055259
6.53042 7.73288 12.04996 0.471294 -0.289146 0.325050
4.30488 7.14905 18.68662 -0.059619 0.018209 0.055259
2.92519 2.78258 12.04996 0.471294 -0.289146 0.325050
3.17156 9.16509 19.47580 -0.035228 -0.145767 0.069980
4.03060 0.75340 11.27865 0.007392 0.430571 0.529826
6.77680 4.21480 19.47580 -0.035228 -0.145767 0.069980
0.42537 5.70369 11.27865 0.007392 0.430571 0.529826
3.52182 8.78124 17.08886 0.012220 0.118798 -0.127471
3.67347 1.12733 13.66933 -0.002542 -0.368116 1.385226
7.12706 3.83094 17.08886 0.012220 0.118798 -0.127471
0.06823 6.07763 13.66933 -0.002542 -0.368116 1.385226
1.91023 7.43302 18.30776 0.001298 -0.037208 0.084038
5.31508 2.45511 12.46706 0.078739 0.072396 0.457929
5.51547 2.48272 18.30776 0.001298 -0.037208 0.084038
1.70985 7.40541 12.46706 0.078739 0.072396 0.457929
1.58847 0.70781 16.38946 0.049283 0.076533 0.531930
5.62200 9.19278 14.20054 0.059463 0.088906 0.704086
5.19370 5.65810 16.38946 0.049283 0.076533 0.531930
2.01677 4.24249 14.20054 0.059463 0.088906 0.704086
2.37590 5.00233 16.95806 -0.150551 0.065588 0.480845
4.83457 4.89826 13.63194 -0.111449 -0.018034 0.658668
5.98113 0.05203 16.95806 -0.150551 0.065588 0.480845
1.22934 9.84856 13.63194 -0.111449 -0.018034 0.658668
0.40072 7.92713 15.79183 0.259259 0.181534 1.026605
6.80975 1.97346 14.79817 0.104262 0.078928 0.948362
4.00595 2.97683 15.79183 0.259259 0.181534 1.026605
3.20452 6.92376 14.79817 0.104262 0.078928 0.948362
1.03869 0.34311 20.50504 0.078633 0.042933 0.057852
1.06876 7.66628 22.05397 0.005139 0.057540 -0.087961
4.64393 5.29340 20.50504 0.078633 0.042933 0.057852
4.67399 2.71598 22.05397 0.005139 0.057540 -0.087961
1.69362 5.22640 20.57761 -0.003987 0.015801 0.058996
1.83899 2.57259 22.04499 0.064120 0.031656 0.015334
5.29886 0.27611 20.57761 -0.003987 0.015801 0.058996
5.44422 7.52289 22.04499 0.064120 0.031656 0.015334
3.18149 5.14494 23.00788 -0.014241 -0.011630 -0.070877
3.18420 2.79423 19.54462 -0.012232 -0.017893 0.054738
6.78672 0.19464 23.00788 -0.014241 -0.011630 -0.070877
6.78944 7.74453 19.54462 -0.012232 -0.017893 0.054738
1.35905 1.22616 17.19492 0.174893 -0.155806 -0.236432
5.85142 8.67443 13.39508 0.026349 -0.253731 -0.497101
4.96429 6.17645 17.19492 0.174893 -0.155806 -0.236432
2.24618 3.72414 13.39508 0.026349 -0.253731 -0.497101
2.33469 0.09726 16.61138 -0.178767 0.186928 -0.066210
4.87578 9.80333 13.97862 -0.118000 0.133871 -0.241832
5.93992 5.04756 16.61138 -0.178767 0.186928 -0.066210
1.27055 4.85303 13.97862 -0.118000 0.133871 -0.241832
1.51617 4.51888 16.87672 0.187659 0.101799 -0.099263
5.69430 5.38171 13.71328 0.120797 0.123965 -0.275316
5.12141 9.46917 16.87672 0.187659 0.101799 -0.099263
2.08906 0.43142 13.71328 0.120797 0.123965 -0.275316
2.18513 5.81929 17.47167 -0.020294 -0.137221 -0.142829
5.02534 4.08130 13.11833 0.007775 -0.132146 -0.284567
5.79037 0.86900 17.47167 -0.020294 -0.137221 -0.142829
1.42010 9.03159 13.11833 0.007775 -0.132146 -0.284567
0.98930 7.66266 16.53308 -0.224877 0.021092 -0.532208
6.22117 2.23793 14.05692 -0.136549 0.063186 -0.608311
4.59454 2.71236 16.53308 -0.224877 0.021092 -0.532208
2.61593 7.18823 14.05692 -0.136549 0.063186 -0.608311
0.26598 7.16896 15.18459 -0.032263 -0.391703 -0.658987
6.94449 2.73163 15.40541 -0.028778 -0.192381 -0.522319
3.87121 2.21866 15.18459 -0.032263 -0.391703 -0.658987
3.33926 7.68193 15.40541 -0.028778 -0.192381 -0.522319
0.73363 0.98520 19.79033 -0.041547 0.002745 0.007712
0.63256 7.11797 22.74557 0.055130 0.048194 0.036424
4.33887 5.93549 19.79033 -0.041547 0.002745 0.007712
4.23779 2.16768 22.74557 0.055130 0.048194 0.036424
1.86634 9.81648 20.10271 -0.084537 -0.006373 0.032046
1.90477 8.01517 22.44497 -0.068255 -0.040110 0.031303
5.47157 4.86618 20.10271 -0.084537 -0.006373 0.032046
5.51001 3.06488 22.44497 -0.068255 -0.040110 0.031303
0.90274 4.91208 20.04867 -0.066171 -0.084352 -0.000859
1.02398 2.91950 22.46655 0.042233 -0.096118 -0.041445
4.50798 -0.03821 20.04867 -0.066171 -0.084352 -0.000859
4.62922 7.86979 22.46655 0.042233 -0.096118 -0.041445
1.52971 6.15442 20.83108 0.030677 0.067333 0.028854
1.57540 1.76547 21.51715 -0.040179 -0.008019 0.010889
5.13494 1.20412 20.83108 0.030677 0.067333 0.028854
5.18063 6.71576 21.51715 -0.040179 -0.008019 0.010889
2.39294 5.17027 23.58894 -0.060321 -0.028001 0.050120
2.36720 2.66697 19.00402 -0.101657 0.027079 0.011861
5.99818 0.21998 23.58894 -0.060321 -0.028001 0.050120
5.97243 7.61726 19.00402 -0.101657 0.027079 0.011861
0.35313 0.20600 23.60330 0.054992 -0.014628 0.023644
0.37240 7.70563 18.95397 0.138493 0.004634 -0.029226
3.95836 5.15630 23.60330 0.054992 -0.014628 0.023644
3.97764 2.75534 18.95397 0.138493 0.004634 -0.029226
-----------------------------------------------------------------------------------
total drift: -0.001904 -0.000939 -0.005016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7180302593 eV
energy without entropy= -500.6501712245 energy(sigma->0) = -500.68410074
d Force = 0.9268005E-02[ 0.616E-02, 0.124E-01] d Energy = 0.9274430E-02-0.642E-05
d Force = 0.1506030E+02[ 0.151E+02, 0.150E+02] d Ewald = 0.1506030E+02 0.636E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2980142E-01 (-0.1655924E+01)
number of electron 320.0000004 magnetization
augmentation part 24.3118286 magnetization
free energy = -0.495746113863E+03 energy without entropy= -0.495679506553E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.8537740E-01 (-0.3323055E-01)
number of electron 320.0000004 magnetization
augmentation part 24.1869733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3165
0.3165
free energy = -0.495831491266E+03 energy without entropy= -0.495773903140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.7303733E-02 (-0.3228995E-01)
number of electron 320.0000004 magnetization
augmentation part 24.4626864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5640
1.0307 0.0972
free energy = -0.495824187533E+03 energy without entropy= -0.495797222362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4077108E-01 (-0.1137006E-02)
number of electron 320.0000004 magnetization
augmentation part 24.2104002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
1.6327 0.9328 0.0898
free energy = -0.495783416455E+03 energy without entropy= -0.495718494712E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.2621363E-01 (-0.1524503E-01)
number of electron 320.0000004 magnetization
augmentation part 24.3776232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
2.0383 0.9580 0.0863 0.1174
free energy = -0.495809630086E+03 energy without entropy= -0.495764304453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.2582685E-02 (-0.8665547E-02)
number of electron 320.0000004 magnetization
augmentation part 24.4381041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
2.3343 0.9277 0.5714 0.0902 0.0981
free energy = -0.495807047401E+03 energy without entropy= -0.495773806326E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3556286E-01 (-0.7756608E-03)
number of electron 320.0000004 magnetization
augmentation part 24.3004770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
2.4350 0.9295 0.9295 0.6178 0.0904 0.0964
free energy = -0.495771484546E+03 energy without entropy= -0.495704692670E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.6663160E-03 (-0.7904268E-03)
number of electron 320.0000004 magnetization
augmentation part 24.2886550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8153
2.4933 1.0015 1.0015 0.6192 0.4051 0.0904 0.0960
free energy = -0.495772150862E+03 energy without entropy= -0.495704280881E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3234681E-03 (-0.1580805E-03)
number of electron 320.0000004 magnetization
augmentation part 24.2987776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
2.4895 1.1553 1.1553 0.7437 0.7437 0.3715 0.0904 0.0960
free energy = -0.495771827394E+03 energy without entropy= -0.495704456275E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7528046E-04 (-0.5671859E-05)
number of electron 320.0000004 magnetization
augmentation part 24.2838937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8858
2.5714 1.4881 1.2099 0.8076 0.8076 0.5364 0.3643 0.0904 0.0960
free energy = -0.495771902674E+03 energy without entropy= -0.495703645565E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.9656349E-04 (-0.2524786E-04)
number of electron 320.0000004 magnetization
augmentation part 24.2924719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8888
2.6468 1.7159 1.1448 0.8979 0.8979 0.5716 0.4677 0.3594 0.0904 0.0960
free energy = -0.495771806111E+03 energy without entropy= -0.495703992110E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1088799E-04 (-0.2767101E-04)
number of electron 320.0000004 magnetization
augmentation part 24.2952719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8919
2.5540 1.6943 1.0812 1.0812 1.1549 0.0904 0.0960 0.6401 0.5831 0.4805
0.3545
free energy = -0.495771795223E+03 energy without entropy= -0.495704137203E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2332614E-05 (-0.1204089E-04)
number of electron 320.0000004 magnetization
augmentation part 24.2920086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
2.4090 1.7542 1.7542 1.1364 0.8450 0.8103 0.8103 0.0904 0.0960 0.4994
0.4192 0.3528
free energy = -0.495771797555E+03 energy without entropy= -0.495703936414E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.5517446E-05 (-0.5550439E-05)
number of electron 320.0000004 magnetization
augmentation part 24.2920086 magnetization
free energy = -0.495771792038E+03 energy without entropy= -0.495703991020E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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31 -78.8878 32 -76.6580 33 -78.3648 34 -77.7391 35 -78.3648
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56 -40.3812 57 -42.3988 58 -40.0540 59 -42.3988 60 -40.0540
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86 -44.1089 87 -44.1877 88 -44.1089 89 -45.2181 90 -43.5215
91 -45.2181 92 -43.5215 93 -45.2262 94 -43.3839 95 -45.2262
96 -43.3839
E-fermi : -2.2339 XC(G=0): -4.4474 alpha+bet : -3.1374
Fermi energy: -2.2339245963
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 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: 1289832
Edisp (eV): -4.94590
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76939.72364 76904.63283-83248.33725 -269.90784 1013.52898 387.18314
Hartree 81757.79494 81970.25192-75938.97201 -148.89469 477.17955 198.50088
E(xc) -1467.96739 -1470.09732 -1470.63903 -0.78365 3.09360 0.88273
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n-local -845.16071 -845.06347 -848.40164 0.98951 4.38387 1.38523
augment 207.20124 213.88824 214.95619 2.23441 -10.08228 -3.81880
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.69877 -6.95922 -6.23579 0.01903 0.16291 0.04351
-------------------------------------------------------------------------------------
Total 0.56489 -0.54484 -1.48149 0.20239 -3.07673 -0.52603
in kB 0.48762 -0.47030 -1.27883 0.17471 -2.65584 -0.45407
external pressure = -0.42 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-----------------------------------------------------------------------------------------------
0.584E+02 -.166E+02 -.133E+03 0.995E-13 0.409E-13 0.320E-11 -.584E+02 0.166E+02 0.134E+03 -.365E-02 -.150E-01 -.132E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.077645 -0.029918 -1.349793
3.60523 4.95029 15.29500 -0.077645 -0.029918 -1.349793
6.76223 8.94307 21.15515 0.096155 0.118814 0.039952
3.15700 3.99278 21.15515 0.096155 0.118814 0.039952
3.21874 8.13728 18.38486 -0.399538 -0.136870 0.156286
3.99071 1.77351 12.34881 -0.470365 0.330985 -1.724706
6.82397 3.18699 18.38486 -0.399538 -0.136870 0.156286
0.38547 6.72381 12.34881 -0.470365 0.330985 -1.724706
0.70830 2.20046 18.68879 -0.118114 0.061318 0.041810
6.53042 7.73288 12.04996 0.465257 -0.283199 0.324585
4.31353 7.15075 18.68879 -0.118114 0.061318 0.041810
2.92519 2.78258 12.04996 0.465257 -0.283199 0.324585
3.16513 9.16206 19.49312 0.038051 -0.334294 -0.107084
4.03060 0.75340 11.27865 0.007108 0.423984 0.522111
6.77037 4.21176 19.49312 0.038051 -0.334294 -0.107084
0.42537 5.70369 11.27865 0.007108 0.423984 0.522111
3.51460 8.78469 17.10125 0.073052 0.171149 -0.242942
3.67347 1.12733 13.66933 -0.003231 -0.373031 1.401848
7.11983 3.83439 17.10125 0.073052 0.171149 -0.242942
0.06823 6.07763 13.66933 -0.003231 -0.373031 1.401848
1.90819 7.42043 18.31744 0.364042 0.146914 0.092387
5.31508 2.45511 12.46706 0.089473 0.076510 0.464661
5.51343 2.47014 18.31744 0.364042 0.146914 0.092387
1.70985 7.40541 12.46706 0.089473 0.076510 0.464661
1.58847 0.70781 16.38946 0.047583 0.079616 0.529776
5.62200 9.19278 14.20054 0.058330 0.089428 0.712300
5.19370 5.65810 16.38946 0.047583 0.079616 0.529776
2.01677 4.24249 14.20054 0.058330 0.089428 0.712300
2.37590 5.00233 16.95806 -0.169371 0.035826 0.460683
4.83457 4.89826 13.63194 -0.113239 -0.016219 0.665145
5.98113 0.05203 16.95806 -0.169371 0.035826 0.460683
1.22934 9.84856 13.63194 -0.113239 -0.016219 0.665145
0.40072 7.92713 15.79183 0.262903 0.185493 1.031877
6.80975 1.97346 14.79817 0.112156 0.086553 0.966747
4.00595 2.97683 15.79183 0.262903 0.185493 1.031877
3.20452 6.92376 14.79817 0.112156 0.086553 0.966747
1.03366 0.34958 20.50588 -0.052730 0.109859 0.141775
1.06631 7.67866 22.05801 0.104044 0.127058 -0.169581
4.63890 5.29987 20.50588 -0.052730 0.109859 0.141775
4.67155 2.72836 22.05801 0.104044 0.127058 -0.169581
1.69285 5.22627 20.58160 -0.084363 0.004777 0.038313
1.84986 2.56934 22.03579 0.073423 0.001485 0.020247
5.29808 0.27597 20.58160 -0.084363 0.004777 0.038313
5.45509 7.51964 22.03579 0.073423 0.001485 0.020247
3.18027 5.14570 23.00678 0.000565 -0.000681 0.046811
3.18205 2.79971 19.54803 0.045314 -0.042292 -0.041957
6.78551 0.19541 23.00678 0.000565 -0.000681 0.046811
6.78728 7.75000 19.54803 0.045314 -0.042292 -0.041957
1.35905 1.22616 17.19492 0.183873 -0.162589 -0.240645
5.85142 8.67443 13.39508 0.028267 -0.257417 -0.502288
4.96429 6.17645 17.19492 0.183873 -0.162589 -0.240645
2.24618 3.72414 13.39508 0.028267 -0.257417 -0.502288
2.33469 0.09726 16.61138 -0.194640 0.197217 -0.058848
4.87578 9.80333 13.97862 -0.120715 0.137470 -0.245256
5.93992 5.04756 16.61138 -0.194640 0.197217 -0.058848
1.27055 4.85303 13.97862 -0.120715 0.137470 -0.245256
1.51617 4.51888 16.87672 0.216667 0.118630 -0.098020
5.69430 5.38171 13.71328 0.123349 0.125786 -0.277892
5.12141 9.46917 16.87672 0.216667 0.118630 -0.098020
2.08906 0.43142 13.71328 0.123349 0.125786 -0.277892
2.18513 5.81929 17.47167 -0.028443 -0.119742 -0.124264
5.02534 4.08130 13.11833 0.007304 -0.135041 -0.287492
5.79037 0.86900 17.47167 -0.028443 -0.119742 -0.124264
1.42010 9.03159 13.11833 0.007304 -0.135041 -0.287492
0.98930 7.66266 16.53308 -0.225541 0.017342 -0.525519
6.22117 2.23793 14.05692 -0.143153 0.067054 -0.617552
4.59454 2.71236 16.53308 -0.225541 0.017342 -0.525519
2.61593 7.18823 14.05692 -0.143153 0.067054 -0.617552
0.26598 7.16896 15.18459 -0.031947 -0.395122 -0.664895
6.94449 2.73163 15.40541 -0.032540 -0.199906 -0.536986
3.87121 2.21866 15.18459 -0.031947 -0.395122 -0.664895
3.33926 7.68193 15.40541 -0.032540 -0.199906 -0.536986
0.73152 0.99196 19.78956 -0.021337 -0.015648 0.013936
0.62186 7.13426 22.74389 0.050414 -0.006523 0.120671
4.33676 5.94226 19.78956 -0.021337 -0.015648 0.013936
4.22710 2.18397 22.74389 0.050414 -0.006523 0.120671
1.85780 9.81998 20.11289 0.036958 -0.065049 -0.053426
1.91060 8.01683 22.44415 -0.143053 -0.075988 0.029757
5.46304 4.86969 20.11289 0.036958 -0.065049 -0.053426
5.51584 3.06654 22.44415 -0.143053 -0.075988 0.029757
0.89464 4.89856 20.06734 -0.022011 -0.029091 0.011319
1.03740 2.91403 22.46230 0.003697 -0.101140 -0.024874
4.49987 -0.05173 20.06734 -0.022011 -0.029091 0.011319
4.64264 7.86433 22.46230 0.003697 -0.101140 -0.024874
1.52989 6.15832 20.82136 0.025589 0.040051 0.018943
1.58835 1.75761 21.51182 -0.057124 0.025914 0.024088
5.13513 1.20803 20.82136 0.025589 0.040051 0.018943
5.19359 6.70790 21.51182 -0.057124 0.025914 0.024088
2.39497 5.15901 23.59429 -0.047629 -0.023784 0.006912
2.36482 2.66540 19.00727 -0.047899 0.043595 0.034064
6.00021 0.20872 23.59429 -0.047629 -0.023784 0.006912
5.97006 7.61570 19.00727 -0.047899 0.043595 0.034064
0.35276 0.20317 23.60386 0.021592 -0.018774 -0.034509
0.37435 7.70757 18.95907 0.069459 -0.000508 0.011526
3.95800 5.15346 23.60386 0.021592 -0.018774 -0.034509
3.97959 2.75727 18.95907 0.069459 -0.000508 0.011526
-----------------------------------------------------------------------------------
total drift: 0.001157 0.003016 -0.002349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7176905620 eV
energy without entropy= -500.6498895445 energy(sigma->0) = -500.68379005
d Force =-0.3110882E-03[-0.129E-01, 0.123E-01] d Energy =-0.3396973E-03 0.286E-04
d Force = 0.3030161E+02[ 0.304E+02, 0.302E+02] d Ewald = 0.3030165E+02-0.417E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1118382E-02 (-0.4352248E+00)
number of electron 320.0000007 magnetization
augmentation part 24.2857293 magnetization
free energy = -0.495770679173E+03 energy without entropy= -0.495702369634E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4260398E-01 (-0.8747917E-02)
number of electron 320.0000007 magnetization
augmentation part 24.4452461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1113
0.1113
free energy = -0.495813283153E+03 energy without entropy= -0.495779840209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3022816E-01 (-0.7707419E-03)
number of electron 320.0000007 magnetization
augmentation part 24.2300339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5934
1.1272 0.0596
free energy = -0.495783054994E+03 energy without entropy= -0.495716175313E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3601945E-02 (-0.1590489E-02)
number of electron 320.0000007 magnetization
augmentation part 24.2988537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4371
1.1511 0.0596 0.1005
free energy = -0.495779453049E+03 energy without entropy= -0.495713690636E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.6577596E-03 (-0.4577237E-02)
number of electron 320.0000007 magnetization
augmentation part 24.2971625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
2.1924 0.9522 0.0595 0.0479
free energy = -0.495778795289E+03 energy without entropy= -0.495712392772E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1732856E-02 (-0.5195208E-03)
number of electron 320.0000007 magnetization
augmentation part 24.2968837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
2.2855 0.8827 0.8827 0.0595 0.0478
free energy = -0.495777062433E+03 energy without entropy= -0.495709209773E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1155777E-04 (-0.2993812E-04)
number of electron 320.0000007 magnetization
augmentation part 24.2968266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
2.3444 1.0288 1.0288 0.0595 0.0478 0.3654
free energy = -0.495777073991E+03 energy without entropy= -0.495709285716E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9989588E-05 (-0.8621921E-05)
number of electron 320.0000007 magnetization
augmentation part 24.2968266 magnetization
free energy = -0.495777064001E+03 energy without entropy= -0.495709170182E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.2277 92 -43.5322 93 -45.2396 94 -43.4073 95 -45.2396
96 -43.4073
E-fermi : -2.2391 XC(G=0): -4.4393 alpha+bet : -3.1374
Fermi energy: -2.2391289323
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289800
Edisp (eV): -4.94395
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76953.02617 76918.29276-83259.74532 -269.32135 1019.23168 388.66700
Hartree 81772.54472 81986.16035-75952.94359 -149.00110 478.78334 198.43363
E(xc) -1468.02926 -1470.14871 -1470.67454 -0.79086 3.10689 0.88793
Local ************************154934.62825 385.61110 -1350.21611 -532.22201
n-local -845.17278 -845.14817 -848.61560 1.07084 4.48920 1.35638
augment 207.27286 213.93705 214.92072 2.26279 -10.10894 -3.84823
Kinetic 6064.90290 6159.54212 6174.41448 30.65985 -148.15482 -53.63220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.71168 -6.96406 -6.24381 0.02278 0.16291 0.04083
-------------------------------------------------------------------------------------
Total 1.03134 -0.35859 -1.52075 0.51406 -2.70585 -0.31669
in kB 0.89025 -0.30954 -1.31272 0.44374 -2.33570 -0.27337
external pressure = -0.24 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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0.628E+00 0.305E+02 0.183E+03 0.126E+01 -.350E+02 -.190E+03 -.189E+01 0.425E+01 0.644E+01 -.363E-03 0.822E-03 -.345E-02
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0.464E+02 -.211E+02 0.121E+03 -.524E+02 0.260E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 0.257E-03 -.905E-03 -.350E-02
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0.464E+02 -.211E+02 0.121E+03 -.524E+02 0.260E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 -.755E-03 0.151E-02 -.470E-02
0.467E+02 0.287E+02 0.243E+02 -.532E+02 -.326E+02 -.251E+02 0.669E+01 0.397E+01 0.775E+00 0.111E-04 0.176E-03 -.348E-02
-.422E+02 -.282E+02 0.115E+03 0.490E+02 0.323E+02 -.115E+03 -.664E+01 -.392E+01 -.639E+00 0.155E-02 0.156E-02 -.428E-02
0.467E+02 0.287E+02 0.243E+02 -.532E+02 -.326E+02 -.251E+02 0.669E+01 0.397E+01 0.775E+00 0.114E-03 -.222E-03 -.346E-02
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0.173E+02 -.415E+02 -.413E+02 -.187E+02 0.480E+02 0.454E+02 0.139E+01 -.665E+01 -.419E+01 -.234E-03 0.696E-04 -.314E-02
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0.173E+02 -.415E+02 -.413E+02 -.187E+02 0.480E+02 0.454E+02 0.139E+01 -.665E+01 -.419E+01 -.169E-03 -.131E-03 -.296E-02
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0.219E+02 -.215E+02 0.159E+03 -.268E+02 0.236E+02 -.166E+03 0.473E+01 -.197E+01 0.620E+01 0.225E-03 0.893E-04 -.285E-02
-.294E+02 0.218E+02 -.241E+02 0.339E+02 -.238E+02 0.297E+02 -.479E+01 0.199E+01 -.613E+01 -.651E-04 0.497E-04 -.312E-02
0.219E+02 -.215E+02 0.159E+03 -.268E+02 0.236E+02 -.166E+03 0.473E+01 -.197E+01 0.620E+01 -.104E-02 -.145E-03 -.446E-02
0.149E+02 0.533E+02 0.969E+02 -.162E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.117E-03 -.172E-03 -.541E-02
-.160E+02 -.563E+02 0.345E+02 0.172E+02 0.624E+02 -.300E+02 -.129E+01 -.622E+01 -.507E+01 0.327E-04 0.223E-03 -.362E-02
0.149E+02 0.533E+02 0.969E+02 -.162E+02 -.598E+02 -.103E+03 0.127E+01 0.615E+01 0.515E+01 -.115E-03 -.536E-04 -.375E-02
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0.217E+02 -.260E+02 -.598E+02 -.240E+02 0.305E+02 0.548E+02 0.223E+01 -.455E+01 0.500E+01 -.274E-03 -.139E-03 -.298E-02
0.320E+02 0.497E+02 -.233E+03 -.357E+02 -.542E+02 0.239E+03 0.378E+01 0.451E+01 -.548E+01 0.345E-03 -.753E-03 -.921E-03
0.217E+02 -.260E+02 -.598E+02 -.240E+02 0.305E+02 0.548E+02 0.223E+01 -.455E+01 0.500E+01 -.271E-03 -.988E-04 -.302E-02
0.320E+02 0.497E+02 -.233E+03 -.357E+02 -.542E+02 0.239E+03 0.378E+01 0.451E+01 -.548E+01 0.345E-03 -.752E-03 -.911E-03
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-.738E+02 -.302E+02 -.203E+03 0.805E+02 0.329E+02 0.206E+03 -.674E+01 -.279E+01 -.291E+01 0.855E-03 -.679E-03 -.960E-03
-.421E+02 0.186E+02 -.953E+02 0.477E+02 -.216E+02 0.926E+02 -.566E+01 0.295E+01 0.263E+01 -.423E-03 -.232E-03 -.262E-02
-.738E+02 -.302E+02 -.203E+03 0.805E+02 0.329E+02 0.206E+03 -.674E+01 -.279E+01 -.291E+01 0.856E-03 -.673E-03 -.950E-03
0.393E+02 0.860E+01 -.813E+02 -.450E+02 -.110E+02 0.775E+02 0.563E+01 0.238E+01 0.377E+01 0.415E-03 0.387E-03 -.280E-02
0.707E+02 -.309E+02 -.210E+03 -.773E+02 0.337E+02 0.214E+03 0.657E+01 -.294E+01 -.357E+01 0.130E-03 -.185E-03 -.879E-03
0.393E+02 0.860E+01 -.813E+02 -.450E+02 -.110E+02 0.775E+02 0.563E+01 0.238E+01 0.377E+01 0.420E-03 0.336E-03 -.279E-02
0.707E+02 -.309E+02 -.210E+03 -.773E+02 0.337E+02 0.214E+03 0.657E+01 -.294E+01 -.357E+01 0.130E-03 -.189E-03 -.889E-03
0.114E+02 -.642E+02 -.148E+03 -.127E+02 0.722E+02 0.150E+03 0.130E+01 -.790E+01 -.211E+01 -.194E-03 0.358E-03 -.217E-02
0.126E+02 0.500E+02 -.128E+03 -.144E+02 -.561E+02 0.124E+03 0.178E+01 0.609E+01 0.394E+01 -.836E-03 -.146E-04 -.126E-02
0.114E+02 -.642E+02 -.148E+03 -.127E+02 0.722E+02 0.150E+03 0.130E+01 -.790E+01 -.211E+01 -.191E-03 0.339E-03 -.214E-02
0.126E+02 0.500E+02 -.128E+03 -.144E+02 -.561E+02 0.124E+03 0.178E+01 0.609E+01 0.394E+01 -.834E-03 -.104E-04 -.128E-02
0.689E+02 -.386E+01 -.228E+03 -.756E+02 0.403E+01 0.232E+03 0.659E+01 -.191E+00 -.468E+01 -.488E-03 0.249E-03 0.333E-03
0.372E+02 0.739E+01 -.247E+02 -.438E+02 -.841E+01 0.205E+02 0.652E+01 0.105E+01 0.419E+01 0.602E-03 0.139E-03 -.316E-02
0.689E+02 -.386E+01 -.228E+03 -.756E+02 0.403E+01 0.232E+03 0.659E+01 -.191E+00 -.468E+01 -.486E-03 0.245E-03 0.335E-03
0.372E+02 0.739E+01 -.247E+02 -.438E+02 -.841E+01 0.205E+02 0.652E+01 0.105E+01 0.419E+01 0.616E-03 0.108E-03 -.326E-02
-.678E+02 -.393E+01 -.229E+03 0.744E+02 0.405E+01 0.234E+03 -.656E+01 -.127E+00 -.481E+01 0.171E-03 0.250E-03 0.370E-03
-.362E+02 0.284E+01 -.246E+02 0.426E+02 -.319E+01 0.201E+02 -.625E+01 0.334E+00 0.450E+01 -.278E-03 -.213E-03 -.285E-02
-.678E+02 -.393E+01 -.229E+03 0.744E+02 0.405E+01 0.234E+03 -.656E+01 -.127E+00 -.481E+01 0.171E-03 0.254E-03 0.369E-03
-.362E+02 0.284E+01 -.246E+02 0.426E+02 -.319E+01 0.201E+02 -.625E+01 0.334E+00 0.450E+01 -.277E-03 -.174E-03 -.273E-02
-----------------------------------------------------------------------------------------------
0.585E+02 -.183E+02 -.131E+03 -.163E-12 -.306E-12 -.102E-11 -.585E+02 0.183E+02 0.132E+03 -.212E-01 -.397E-01 -.957E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.076977 -0.026873 -1.347243
3.60523 4.95029 15.29500 -0.076977 -0.026873 -1.347243
6.76353 8.94158 21.15567 0.078222 0.109905 0.032140
3.15830 3.99128 21.15567 0.078222 0.109905 0.032140
3.21694 8.13799 18.38086 -0.175023 -0.086380 0.016531
3.99071 1.77351 12.34881 -0.468667 0.331201 -1.715942
6.82217 3.18770 18.38086 -0.175023 -0.086380 0.016531
0.38547 6.72381 12.34881 -0.468667 0.331201 -1.715942
0.70386 2.19959 18.68768 -0.087023 0.038405 0.048268
6.53042 7.73288 12.04996 0.467019 -0.285251 0.322847
4.30910 7.14988 18.68768 -0.087023 0.038405 0.048268
2.92519 2.78258 12.04996 0.467019 -0.285251 0.322847
3.16843 9.16361 19.48424 -0.000119 -0.237740 -0.016173
4.03060 0.75340 11.27865 0.006514 0.424522 0.521288
6.77366 4.21332 19.48424 -0.000119 -0.237740 -0.016173
0.42537 5.70369 11.27865 0.006514 0.424522 0.521288
3.51830 8.78292 17.09490 0.042112 0.144342 -0.183960
3.67347 1.12733 13.66933 -0.002962 -0.370798 1.394521
7.12353 3.83262 17.09490 0.042112 0.144342 -0.183960
0.06823 6.07763 13.66933 -0.002962 -0.370798 1.394521
1.90924 7.42688 18.31248 0.180024 0.052597 0.087754
5.31508 2.45511 12.46706 0.086529 0.075522 0.461591
5.51447 2.47658 18.31248 0.180024 0.052597 0.087754
1.70985 7.40541 12.46706 0.086529 0.075522 0.461591
1.58847 0.70781 16.38946 0.048593 0.078102 0.531468
5.62200 9.19278 14.20054 0.059138 0.089001 0.709026
5.19370 5.65810 16.38946 0.048593 0.078102 0.531468
2.01677 4.24249 14.20054 0.059138 0.089001 0.709026
2.37590 5.00233 16.95806 -0.159715 0.051483 0.471022
4.83457 4.89826 13.63194 -0.112812 -0.016921 0.662781
5.98113 0.05203 16.95806 -0.159715 0.051483 0.471022
1.22934 9.84856 13.63194 -0.112812 -0.016921 0.662781
0.40072 7.92713 15.79183 0.261052 0.183611 1.029788
6.80975 1.97346 14.79817 0.108454 0.082465 0.958143
4.00595 2.97683 15.79183 0.261052 0.183611 1.029788
3.20452 6.92376 14.79817 0.108454 0.082465 0.958143
1.03624 0.34626 20.50545 0.014916 0.075875 0.097805
1.06756 7.67231 22.05594 0.051601 0.092276 -0.130044
4.64148 5.29656 20.50545 0.014916 0.075875 0.097805
4.67280 2.72202 22.05594 0.051601 0.092276 -0.130044
1.69324 5.22634 20.57955 -0.041471 0.009858 0.048569
1.84429 2.57101 22.04050 0.071464 0.015099 0.015315
5.29848 0.27604 20.57955 -0.041471 0.009858 0.048569
5.44953 7.52130 22.04050 0.071464 0.015099 0.015315
3.18090 5.14531 23.00734 -0.006238 -0.006759 -0.014948
3.18315 2.79690 19.54629 0.015184 -0.029542 0.007630
6.78613 0.19502 23.00734 -0.006238 -0.006759 -0.014948
6.78839 7.74720 19.54629 0.015184 -0.029542 0.007630
1.35905 1.22616 17.19492 0.179239 -0.159034 -0.238314
5.85142 8.67443 13.39508 0.027012 -0.255588 -0.499831
4.96429 6.17645 17.19492 0.179239 -0.159034 -0.238314
2.24618 3.72414 13.39508 0.027012 -0.255588 -0.499831
2.33469 0.09726 16.61138 -0.186470 0.191858 -0.062735
4.87578 9.80333 13.97862 -0.119713 0.135881 -0.243868
5.93992 5.04756 16.61138 -0.186470 0.191858 -0.062735
1.27055 4.85303 13.97862 -0.119713 0.135881 -0.243868
1.51617 4.51888 16.87672 0.201747 0.109972 -0.098804
5.69430 5.38171 13.71328 0.122274 0.125061 -0.276846
5.12141 9.46917 16.87672 0.201747 0.109972 -0.098804
2.08906 0.43142 13.71328 0.122274 0.125061 -0.276846
2.18513 5.81929 17.47167 -0.024371 -0.128693 -0.133781
5.02534 4.08130 13.11833 0.007462 -0.133503 -0.286258
5.79037 0.86900 17.47167 -0.024371 -0.128693 -0.133781
1.42010 9.03159 13.11833 0.007462 -0.133503 -0.286258
0.98930 7.66266 16.53308 -0.225162 0.019197 -0.528806
6.22117 2.23793 14.05692 -0.140132 0.065159 -0.613547
4.59454 2.71236 16.53308 -0.225162 0.019197 -0.528806
2.61593 7.18823 14.05692 -0.140132 0.065159 -0.613547
0.26598 7.16896 15.18459 -0.032164 -0.393647 -0.662600
6.94449 2.73163 15.40541 -0.030626 -0.195797 -0.529573
3.87121 2.21866 15.18459 -0.032164 -0.393647 -0.662600
3.33926 7.68193 15.40541 -0.030626 -0.195797 -0.529573
0.73260 0.98850 19.78995 -0.031781 -0.006504 0.011022
0.62734 7.12592 22.74475 0.052575 0.020597 0.078558
4.33784 5.93879 19.78995 -0.031781 -0.006504 0.011022
4.23258 2.17562 22.74475 0.052575 0.020597 0.078558
1.86217 9.81819 20.10768 -0.025920 -0.034599 -0.009425
1.90761 8.01598 22.44457 -0.102183 -0.056952 0.031738
5.46741 4.86789 20.10768 -0.025920 -0.034599 -0.009425
5.51285 3.06568 22.44457 -0.102183 -0.056952 0.031738
0.89879 4.90549 20.05778 -0.045643 -0.058260 0.004805
1.03053 2.91683 22.46448 0.021187 -0.097415 -0.032065
4.50402 -0.04481 20.05778 -0.045643 -0.058260 0.004805
4.63576 7.86713 22.46448 0.021187 -0.097415 -0.032065
1.52980 6.15632 20.82634 0.028093 0.055374 0.024795
1.58172 1.76163 21.51455 -0.048039 0.008580 0.017852
5.13503 1.20603 20.82634 0.028093 0.055374 0.024795
5.18695 6.71193 21.51455 -0.048039 0.008580 0.017852
2.39393 5.16478 23.59155 -0.056264 -0.025941 0.030143
2.36604 2.66620 19.00561 -0.075361 0.035105 0.022710
5.99917 0.21449 23.59155 -0.056264 -0.025941 0.030143
5.97127 7.61650 19.00561 -0.075361 0.035105 0.022710
0.35295 0.20462 23.60358 0.039695 -0.016874 -0.004249
0.37335 7.70658 18.95646 0.104728 0.002023 -0.009097
3.95818 5.15492 23.60358 0.039695 -0.016874 -0.004249
3.97859 2.75628 18.95646 0.104728 0.002023 -0.009097
-----------------------------------------------------------------------------------
total drift: 0.003936 0.001847 0.002888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7210123895 eV
energy without entropy= -500.6531185699 energy(sigma->0) = -500.68706548
d Force = 0.3292640E-02[-0.411E-04, 0.663E-02] d Energy = 0.3321828E-02-0.292E-04
d Force =-0.1555435E+02[-0.155E+02,-0.156E+02] d Ewald =-0.1555436E+02 0.737E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3397303E-02 (-0.7652696E-01)
number of electron 320.0000005 magnetization
augmentation part 24.2993508 magnetization
free energy = -0.495780471294E+03 energy without entropy= -0.495712972633E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.9687943E-02 (-0.1536722E-02)
number of electron 320.0000005 magnetization
augmentation part 24.2196376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0879
0.0879
free energy = -0.495790159237E+03 energy without entropy= -0.495724386747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.7951440E-02 (-0.2760753E-02)
number of electron 320.0000005 magnetization
augmentation part 24.3166102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
1.1409 0.0568
free energy = -0.495782207797E+03 energy without entropy= -0.495716166720E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4816969E-03 (-0.4266717E-04)
number of electron 320.0000005 magnetization
augmentation part 24.2902616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
1.2080 0.0566 0.5642
free energy = -0.495781726100E+03 energy without entropy= -0.495713660299E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1909937E-02 (-0.9627897E-03)
number of electron 320.0000005 magnetization
augmentation part 24.2913044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
1.8898 1.0081 0.0567 0.0470
free energy = -0.495783636037E+03 energy without entropy= -0.495717196397E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1907723E-02 (-0.3923492E-03)
number of electron 320.0000005 magnetization
augmentation part 24.3015777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
2.1488 0.8736 0.8736 0.0566 0.0471
free energy = -0.495781728314E+03 energy without entropy= -0.495714412321E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4711871E-04 (-0.5086159E-05)
number of electron 320.0000005 magnetization
augmentation part 24.2935552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7995
2.2920 0.9807 0.9807 0.4398 0.0566 0.0471
free energy = -0.495781681195E+03 energy without entropy= -0.495713828273E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2778772E-05 (-0.1508603E-05)
number of electron 320.0000005 magnetization
augmentation part 24.2935552 magnetization
free energy = -0.495781683974E+03 energy without entropy= -0.495713751919E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5777 2 -41.5777 3 -44.6463 4 -44.6463 5-100.0170
6 -96.3202 7-100.0170 8 -96.3203 9 -79.7788 10 -76.1207
11 -79.7788 12 -76.1204 13 -79.7938 14 -75.9685 15 -79.7938
16 -75.9688 17 -79.4286 18 -76.5058 19 -79.4286 20 -76.5058
21 -79.6247 22 -76.3525 23 -79.6247 24 -76.3525 25 -78.8421
26 -76.9859 27 -78.8421 28 -76.9859 29 -78.8837 30 -76.6567
31 -78.8837 32 -76.6567 33 -78.3632 34 -77.7299 35 -78.3633
36 -77.7298 37 -80.4818 38 -81.7855 39 -80.4818 40 -81.7855
41 -80.3627 42 -81.0528 43 -80.3627 44 -81.0528 45 -81.6150
46 -80.1182 47 -81.6150 48 -80.1182 49 -42.6824 50 -40.2567
51 -42.6824 52 -40.2568 53 -42.4193 54 -40.3793 55 -42.4193
56 -40.3793 57 -42.3855 58 -40.0530 59 -42.3855 60 -40.0530
61 -42.6774 62 -40.1444 63 -42.6774 64 -40.1444 65 -42.3494
66 -40.9397 67 -42.3495 68 -40.9396 69 -41.5823 70 -41.6898
71 -41.5824 72 -41.6898 73 -43.5387 74 -45.2611 75 -43.5387
76 -45.2611 77 -43.4454 78 -45.2256 79 -43.4454 80 -45.2256
81 -43.3537 82 -44.8317 83 -43.3537 84 -44.8317 85 -44.1886
86 -44.1085 87 -44.1886 88 -44.1085 89 -45.2174 90 -43.5214
91 -45.2174 92 -43.5214 93 -45.2311 94 -43.3962 95 -45.2311
96 -43.3962
E-fermi : -2.2379 XC(G=0): -4.4430 alpha+bet : -3.1374
Fermi energy: -2.2378516525
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4067 2.00000
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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: 1289826
Edisp (eV): -4.94457
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76948.68391 76912.21722-83255.66641 -267.82212 1017.77934 388.90051
Hartree 81765.21510 81978.23651-75945.76688 -148.44821 477.86548 198.40616
E(xc) -1467.99446 -1470.11779 -1470.64834 -0.78569 3.10132 0.88847
Local ************************154922.91903 383.71559 -1348.02616 -532.44397
n-local -844.96725 -845.02756 -848.54634 1.10383 4.51256 1.37383
augment 207.24152 213.91322 214.90412 2.25255 -10.08612 -3.84005
Kinetic 6064.40480 6159.30414 6174.37795 30.41598 -147.87185 -53.56342
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.70710 -6.96245 -6.24138 0.02179 0.16246 0.04238
-------------------------------------------------------------------------------------
Total 0.87875 -0.48718 -1.92961 0.45372 -2.56297 -0.23609
in kB 0.75854 -0.42053 -1.66565 0.39165 -2.21236 -0.20380
external pressure = -0.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.217E+02 -.258E+02 -.597E+02 -.239E+02 0.304E+02 0.547E+02 0.222E+01 -.454E+01 0.499E+01 -.141E-03 0.117E-03 -.105E-01
0.320E+02 0.496E+02 -.233E+03 -.356E+02 -.540E+02 0.239E+03 0.377E+01 0.449E+01 -.546E+01 -.194E-02 -.606E-03 -.286E-02
0.217E+02 -.258E+02 -.597E+02 -.239E+02 0.304E+02 0.547E+02 0.222E+01 -.454E+01 0.499E+01 -.141E-03 0.110E-03 -.104E-01
0.320E+02 0.496E+02 -.233E+03 -.356E+02 -.540E+02 0.239E+03 0.377E+01 0.449E+01 -.546E+01 -.194E-02 -.606E-03 -.286E-02
-.422E+02 0.187E+02 -.952E+02 0.478E+02 -.217E+02 0.925E+02 -.567E+01 0.297E+01 0.263E+01 -.738E-04 0.180E-03 -.107E-01
-.740E+02 -.299E+02 -.203E+03 0.807E+02 0.327E+02 0.206E+03 -.676E+01 -.277E+01 -.292E+01 0.724E-03 0.107E-02 -.539E-02
-.422E+02 0.187E+02 -.952E+02 0.478E+02 -.217E+02 0.925E+02 -.567E+01 0.297E+01 0.263E+01 -.753E-04 0.173E-03 -.107E-01
-.740E+02 -.299E+02 -.203E+03 0.807E+02 0.327E+02 0.206E+03 -.676E+01 -.277E+01 -.292E+01 0.724E-03 0.107E-02 -.539E-02
0.393E+02 0.872E+01 -.817E+02 -.450E+02 -.111E+02 0.780E+02 0.562E+01 0.239E+01 0.374E+01 0.954E-05 -.154E-03 -.108E-01
0.708E+02 -.308E+02 -.210E+03 -.774E+02 0.336E+02 0.214E+03 0.658E+01 -.293E+01 -.358E+01 -.257E-04 0.954E-05 -.486E-02
0.393E+02 0.872E+01 -.817E+02 -.450E+02 -.111E+02 0.780E+02 0.562E+01 0.239E+01 0.374E+01 0.936E-05 -.147E-03 -.108E-01
0.708E+02 -.308E+02 -.210E+03 -.774E+02 0.336E+02 0.214E+03 0.658E+01 -.293E+01 -.358E+01 -.258E-04 0.964E-05 -.486E-02
0.114E+02 -.643E+02 -.148E+03 -.127E+02 0.722E+02 0.150E+03 0.129E+01 -.790E+01 -.208E+01 0.356E-03 -.145E-03 -.104E-01
0.125E+02 0.499E+02 -.128E+03 -.143E+02 -.560E+02 0.124E+03 0.178E+01 0.608E+01 0.393E+01 0.295E-03 -.629E-03 -.912E-02
0.114E+02 -.643E+02 -.148E+03 -.127E+02 0.722E+02 0.150E+03 0.129E+01 -.790E+01 -.208E+01 0.356E-03 -.140E-03 -.104E-01
0.125E+02 0.499E+02 -.128E+03 -.143E+02 -.560E+02 0.124E+03 0.178E+01 0.608E+01 0.393E+01 0.295E-03 -.631E-03 -.912E-02
0.688E+02 -.368E+01 -.228E+03 -.754E+02 0.384E+01 0.232E+03 0.656E+01 -.171E+00 -.468E+01 -.566E-03 -.585E-03 0.649E-03
0.370E+02 0.742E+01 -.247E+02 -.436E+02 -.843E+01 0.205E+02 0.651E+01 0.105E+01 0.417E+01 -.265E-03 -.587E-06 -.106E-01
0.688E+02 -.368E+01 -.228E+03 -.754E+02 0.384E+01 0.232E+03 0.656E+01 -.171E+00 -.468E+01 -.565E-03 -.584E-03 0.649E-03
0.370E+02 0.742E+01 -.247E+02 -.436E+02 -.843E+01 0.205E+02 0.651E+01 0.105E+01 0.417E+01 -.272E-03 0.495E-05 -.106E-01
-.677E+02 -.390E+01 -.229E+03 0.743E+02 0.401E+01 0.234E+03 -.654E+01 -.121E+00 -.480E+01 0.131E-02 -.823E-04 0.674E-03
-.361E+02 0.284E+01 -.247E+02 0.424E+02 -.319E+01 0.202E+02 -.623E+01 0.335E+00 0.447E+01 0.195E-03 0.163E-03 -.109E-01
-.677E+02 -.390E+01 -.229E+03 0.743E+02 0.401E+01 0.234E+03 -.654E+01 -.121E+00 -.480E+01 0.131E-02 -.830E-04 0.674E-03
-.361E+02 0.284E+01 -.247E+02 0.424E+02 -.319E+01 0.202E+02 -.623E+01 0.335E+00 0.447E+01 0.192E-03 0.156E-03 -.109E-01
-----------------------------------------------------------------------------------------------
0.580E+02 -.181E+02 -.129E+03 0.483E-12 -.457E-12 -.239E-11 -.580E+02 0.181E+02 0.132E+03 -.293E-01 -.187E-01 -.277E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.076438 -0.025845 -1.347416
3.60523 4.95029 15.29500 -0.076438 -0.025845 -1.347416
6.76370 8.94304 21.15575 0.077468 0.106038 0.032408
3.15847 3.99275 21.15575 0.077468 0.106038 0.032408
3.21615 8.13701 18.38247 -0.109792 -0.018943 -0.033455
3.99071 1.77351 12.34881 -0.466926 0.331379 -1.711286
6.82139 3.18672 18.38247 -0.109792 -0.018943 -0.033455
0.38547 6.72381 12.34881 -0.466926 0.331379 -1.711286
0.70478 2.20023 18.68849 -0.089284 0.033130 0.037820
6.53042 7.73288 12.04996 0.463184 -0.281838 0.320186
4.31002 7.15052 18.68849 -0.089284 0.033130 0.037820
2.92519 2.78258 12.04996 0.463184 -0.281838 0.320186
3.16721 9.16106 19.48739 0.001382 -0.231582 -0.018849
4.03060 0.75340 11.27865 0.006147 0.420572 0.515981
6.77244 4.21077 19.48739 0.001382 -0.231582 -0.018849
0.42537 5.70369 11.27865 0.006147 0.420572 0.515981
3.51728 8.78477 17.09573 0.020501 0.097074 -0.106026
3.67347 1.12733 13.66933 -0.003046 -0.371043 1.396054
7.12251 3.83448 17.09573 0.020501 0.097074 -0.106026
0.06823 6.07763 13.66933 -0.003046 -0.371043 1.396054
1.91035 7.42493 18.31504 0.140777 0.035587 0.073943
5.31508 2.45511 12.46706 0.087654 0.075851 0.460791
5.51558 2.47463 18.31504 0.140777 0.035587 0.073943
1.70985 7.40541 12.46706 0.087654 0.075851 0.460791
1.58847 0.70781 16.38946 0.043010 0.082063 0.530553
5.62200 9.19278 14.20054 0.059321 0.088974 0.709101
5.19370 5.65810 16.38946 0.043010 0.082063 0.530553
2.01677 4.24249 14.20054 0.059321 0.088974 0.709101
2.37590 5.00233 16.95806 -0.158636 0.052456 0.469954
4.83457 4.89826 13.63194 -0.112727 -0.017106 0.662740
5.98113 0.05203 16.95806 -0.158636 0.052456 0.469954
1.22934 9.84856 13.63194 -0.112727 -0.017106 0.662740
0.40072 7.92713 15.79183 0.263112 0.183932 1.033267
6.80975 1.97346 14.79817 0.108479 0.082752 0.959048
4.00595 2.97683 15.79183 0.263112 0.183932 1.033267
3.20452 6.92376 14.79817 0.108479 0.082752 0.959048
1.03541 0.34812 20.50642 0.004326 0.081775 0.096822
1.06753 7.67543 22.05563 0.012937 0.049477 -0.101343
4.64065 5.29841 20.50642 0.004326 0.081775 0.096822
4.67277 2.72513 22.05563 0.012937 0.049477 -0.101343
1.69275 5.22639 20.58071 -0.067581 0.009213 0.037719
1.84694 2.57052 22.03888 0.064203 -0.002716 0.010190
5.29799 0.27610 20.58071 -0.067581 0.009213 0.037719
5.45218 7.52081 22.03888 0.064203 -0.002716 0.010190
3.18061 5.14540 23.00701 -0.008964 -0.002460 0.029946
3.18287 2.79770 19.54700 0.038975 -0.033505 -0.031061
6.78585 0.19510 23.00701 -0.008964 -0.002460 0.029946
6.78810 7.74799 19.54700 0.038975 -0.033505 -0.031061
1.35905 1.22616 17.19492 0.180619 -0.159623 -0.239886
5.85142 8.67443 13.39508 0.026837 -0.255633 -0.499783
4.96429 6.17645 17.19492 0.180619 -0.159623 -0.239886
2.24618 3.72414 13.39508 0.026837 -0.255633 -0.499783
2.33469 0.09726 16.61138 -0.183768 0.189332 -0.059862
4.87578 9.80333 13.97862 -0.119803 0.136033 -0.243869
5.93992 5.04756 16.61138 -0.183768 0.189332 -0.059862
1.27055 4.85303 13.97862 -0.119803 0.136033 -0.243869
1.51617 4.51888 16.87672 0.200097 0.109663 -0.096956
5.69430 5.38171 13.71328 0.122491 0.125122 -0.276747
5.12141 9.46917 16.87672 0.200097 0.109663 -0.096956
2.08906 0.43142 13.71328 0.122491 0.125122 -0.276747
2.18513 5.81929 17.47167 -0.024592 -0.132810 -0.134456
5.02534 4.08130 13.11833 0.007498 -0.133286 -0.286319
5.79037 0.86900 17.47167 -0.024592 -0.132810 -0.134456
1.42010 9.03159 13.11833 0.007498 -0.133286 -0.286319
0.98930 7.66266 16.53308 -0.227503 0.018981 -0.532922
6.22117 2.23793 14.05692 -0.140283 0.065429 -0.613694
4.59454 2.71236 16.53308 -0.227503 0.018981 -0.532922
2.61593 7.18823 14.05692 -0.140283 0.065429 -0.613694
0.26598 7.16896 15.18459 -0.032077 -0.395039 -0.663016
6.94449 2.73163 15.40541 -0.030490 -0.195266 -0.529507
3.87121 2.21866 15.18459 -0.032077 -0.395039 -0.663016
3.33926 7.68193 15.40541 -0.030490 -0.195266 -0.529507
0.73194 0.98973 19.78990 -0.026328 -0.008595 0.015340
0.62575 7.12918 22.74509 0.071497 0.042396 0.043918
4.33718 5.94002 19.78990 -0.026328 -0.008595 0.015340
4.23099 2.17888 22.74509 0.071497 0.042396 0.043918
1.86034 9.81857 20.10953 -0.011987 -0.037990 -0.017059
1.90787 8.01582 22.44468 -0.076277 -0.042686 0.040289
5.46557 4.86827 20.10953 -0.011987 -0.037990 -0.017059
5.51311 3.06553 22.44468 -0.076277 -0.042686 0.040289
0.89687 4.90244 20.06136 -0.025995 -0.040220 0.015583
1.03325 2.91499 22.46341 0.011870 -0.089769 -0.022706
4.50211 -0.04785 20.06136 -0.025995 -0.040220 0.015583
4.63848 7.86528 22.46341 0.011870 -0.089769 -0.022706
1.53006 6.15752 20.82470 0.024627 0.039542 0.019322
1.58377 1.76022 21.51369 -0.040339 0.021107 0.021678
5.13530 1.20723 20.82470 0.024627 0.039542 0.019322
5.18901 6.71051 21.51369 -0.040339 0.021107 0.021678
2.39385 5.16243 23.59282 -0.035271 -0.025467 0.009293
2.36496 2.66620 19.00641 -0.048482 0.040006 0.032914
5.99908 0.21214 23.59282 -0.035271 -0.025467 0.009293
5.97020 7.61649 19.00641 -0.048482 0.040006 0.032914
0.35321 0.20394 23.60365 0.020935 -0.017509 -0.022697
0.37459 7.70696 18.95735 0.058642 0.001050 0.014056
3.95845 5.15424 23.60365 0.020935 -0.017509 -0.022697
3.97983 2.75667 18.95735 0.058642 0.001050 0.014056
-----------------------------------------------------------------------------------
total drift: -0.001751 0.001135 -0.002293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7262541705 eV
energy without entropy= -500.6583221156 energy(sigma->0) = -500.69228814
d Force = 0.5232321E-02[ 0.454E-02, 0.592E-02] d Energy = 0.5241781E-02-0.946E-05
d Force = 0.6338959E+01[ 0.634E+01, 0.634E+01] d Ewald = 0.6338960E+01-0.874E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005242 1 .order -0.005232 -0.005924 -0.004541
(g-gl).g = 0.326E-01 g.g = 0.343E-01 gl.gl = 0.626E-01
g(Force) = 0.343E-01 g(Stress)= 0.000E+00 ortho = 0.170E-03
gamma = 0.52065
trial = 0.17208
opt step = 0.68832 (harmonic = 0.73722) maximal distance =0.01432098
next E = -500.733701 (d E = -0.01269)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5286712E-02 (-0.6899473E+00)
number of electron 320.0000002 magnetization
augmentation part 24.3006915 magnetization
free energy = -0.495776394483E+03 energy without entropy= -0.495709567522E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5179028E-01 (-0.1363055E-01)
number of electron 320.0000002 magnetization
augmentation part 24.1806180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1931
0.1931
free energy = -0.495828184762E+03 energy without entropy= -0.495769927435E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2942254E-01 (-0.1454830E-01)
number of electron 320.0000002 magnetization
augmentation part 24.3846983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
1.1525 0.0811
free energy = -0.495798762218E+03 energy without entropy= -0.495746257150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4865844E-02 (-0.6372532E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2238866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5145
1.1785 0.2890 0.0761
free energy = -0.495793896375E+03 energy without entropy= -0.495727110435E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5971362E-02 (-0.5902676E-02)
number of electron 320.0000002 magnetization
augmentation part 24.2393921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
1.6257 0.9972 0.0776 0.0453
free energy = -0.495799867737E+03 energy without entropy= -0.495739008022E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.4014634E-02 (-0.6783027E-02)
number of electron 320.0000002 magnetization
augmentation part 24.3717270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.0778 0.9556 0.5411 0.0765 0.0454
free energy = -0.495795853103E+03 energy without entropy= -0.495741262393E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.8469954E-02 (-0.8521615E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2876988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
2.2156 0.8555 0.8555 0.6691 0.0765 0.0454
free energy = -0.495787383149E+03 energy without entropy= -0.495719818010E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1430657E-03 (-0.2761215E-04)
number of electron 320.0000002 magnetization
augmentation part 24.2957104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7674
2.2802 0.9652 0.9652 0.6549 0.3847 0.0765 0.0454
free energy = -0.495787526215E+03 energy without entropy= -0.495720339150E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4287192E-04 (-0.5740497E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2929535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8151
2.3479 1.1559 1.1559 0.6971 0.6971 0.0765 0.0454 0.3451
free energy = -0.495787483343E+03 energy without entropy= -0.495720129223E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5539427E-05 (-0.1284360E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2929535 magnetization
free energy = -0.495787477803E+03 energy without entropy= -0.495719525105E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5805 2 -41.5805 3 -44.6302 4 -44.6302 5-100.0344
6 -96.3158 7-100.0344 8 -96.3160 9 -79.7983 10 -76.1153
11 -79.7983 12 -76.1151 13 -79.8020 14 -75.9619 15 -79.8020
16 -75.9623 17 -79.4194 18 -76.5038 19 -79.4194 20 -76.5041
21 -79.6724 22 -76.3477 23 -79.6724 24 -76.3476 25 -78.8408
26 -76.9864 27 -78.8407 28 -76.9864 29 -78.8889 30 -76.6557
31 -78.8889 32 -76.6557 33 -78.3746 34 -77.7336 35 -78.3746
36 -77.7336 37 -80.5031 38 -81.7803 39 -80.5031 40 -81.7803
41 -80.3600 42 -81.0494 43 -80.3600 44 -81.0494 45 -81.6102
46 -80.1065 47 -81.6102 48 -80.1065 49 -42.6860 50 -40.2560
51 -42.6859 52 -40.2559 53 -42.4129 54 -40.3792 55 -42.4129
56 -40.3792 57 -42.3876 58 -40.0520 59 -42.3876 60 -40.0520
61 -42.6880 62 -40.1427 63 -42.6880 64 -40.1427 65 -42.3675
66 -40.9414 67 -42.3676 68 -40.9413 69 -41.5894 70 -41.6938
71 -41.5895 72 -41.6937 73 -43.5462 74 -45.2170 75 -43.5462
76 -45.2170 77 -43.4836 78 -45.2492 79 -43.4836 80 -45.2492
81 -43.3258 82 -44.8424 83 -43.3258 84 -44.8424 85 -44.1809
86 -44.0865 87 -44.1809 88 -44.0865 89 -45.1841 90 -43.4909
91 -45.1841 92 -43.4909 93 -45.2023 94 -43.3637 95 -45.2023
96 -43.3638
E-fermi : -2.2331 XC(G=0): -4.4522 alpha+bet : -3.1374
Fermi energy: -2.2330559074
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4143 2.00000
2 -28.4023 2.00000
3 -26.3807 2.00000
4 -26.3447 2.00000
5 -26.1761 2.00000
6 -26.1490 2.00000
7 -25.6500 2.00000
8 -25.6446 2.00000
9 -25.2063 2.00000
10 -25.1147 2.00000
11 -24.9561 2.00000
12 -24.9364 2.00000
13 -24.8232 2.00000
14 -24.8119 2.00000
15 -24.7373 2.00000
16 -24.7245 2.00000
17 -24.3078 2.00000
18 -24.3024 2.00000
19 -24.2313 2.00000
20 -24.1931 2.00000
21 -24.1414 2.00000
22 -24.0919 2.00000
23 -23.5702 2.00000
24 -23.5026 2.00000
25 -23.4783 2.00000
26 -23.4605 2.00000
27 -23.0082 2.00000
28 -22.9952 2.00000
29 -22.3578 2.00000
30 -22.3513 2.00000
31 -21.6972 2.00000
32 -21.6347 2.00000
33 -21.4006 2.00000
34 -21.3272 2.00000
35 -20.8037 2.00000
36 -20.6925 2.00000
37 -20.5749 2.00000
38 -20.5707 2.00000
39 -20.3723 2.00000
40 -20.3640 2.00000
41 -14.6953 2.00000
42 -14.3941 2.00000
43 -14.2258 2.00000
44 -14.2149 2.00000
45 -14.0166 2.00000
46 -13.9916 2.00000
47 -13.5420 2.00000
48 -13.5306 2.00000
49 -13.3296 2.00000
50 -13.2168 2.00000
51 -13.1992 2.00000
52 -13.1054 2.00000
53 -12.8611 2.00000
54 -12.7606 2.00000
55 -12.1954 2.00000
56 -12.0468 2.00000
57 -11.8302 2.00000
58 -11.7370 2.00000
59 -11.6996 2.00000
60 -11.6440 2.00000
61 -11.5168 2.00000
62 -11.4478 2.00000
63 -11.3795 2.00000
64 -11.3590 2.00000
65 -11.1671 2.00000
66 -11.0720 2.00000
67 -10.9891 2.00000
68 -10.8516 2.00000
69 -10.8226 2.00000
70 -10.6798 2.00000
71 -10.6087 2.00000
72 -10.5450 2.00000
73 -10.4286 2.00000
74 -10.4158 2.00000
75 -10.3308 2.00000
76 -10.2453 2.00000
77 -10.1839 2.00000
78 -10.0138 2.00000
79 -9.9608 2.00000
80 -9.8555 2.00000
81 -9.7228 2.00000
82 -9.6360 2.00000
83 -9.5316 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289850
Edisp (eV): -4.94646
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76935.57255 76893.96027-83243.35287 -263.32172 1013.34863 389.57806
Hartree 81744.52407 81955.81711-75925.42604 -146.80807 475.09847 198.34136
E(xc) -1467.89353 -1470.02866 -1470.57192 -0.77220 3.08524 0.88980
Local ************************154888.93668 378.06600 -1341.38417 -533.12338
n-local -844.36659 -844.68960 -848.35384 1.20898 4.58024 1.41984
augment 207.15501 213.85019 214.86116 2.22101 -10.01675 -3.81518
Kinetic 6062.95877 6158.62671 6174.28045 29.68011 -146.99649 -53.35140
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.69277 -6.95737 -6.23367 0.01884 0.16111 0.04707
-------------------------------------------------------------------------------------
Total 0.50992 -0.83753 -3.12140 0.29295 -2.12371 -0.01383
in kB 0.44016 -0.72295 -2.69440 0.25287 -1.83320 -0.01194
external pressure = -0.99 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.113E+02 -.644E+02 -.147E+03 -.125E+02 0.723E+02 0.149E+03 0.126E+01 -.790E+01 -.201E+01 0.641E-03 -.312E-03 -.279E-01
0.124E+02 0.498E+02 -.129E+03 -.142E+02 -.558E+02 0.125E+03 0.178E+01 0.605E+01 0.388E+01 0.631E-03 -.166E-02 -.243E-01
0.685E+02 -.315E+01 -.228E+03 -.749E+02 0.325E+01 0.233E+03 0.649E+01 -.112E+00 -.467E+01 -.175E-02 -.157E-02 0.228E-02
0.366E+02 0.749E+01 -.248E+02 -.430E+02 -.849E+01 0.207E+02 0.645E+01 0.106E+01 0.412E+01 -.560E-03 -.302E-04 -.292E-01
0.685E+02 -.315E+01 -.228E+03 -.749E+02 0.325E+01 0.233E+03 0.649E+01 -.112E+00 -.467E+01 -.175E-02 -.157E-02 0.228E-02
0.366E+02 0.749E+01 -.248E+02 -.430E+02 -.849E+01 0.207E+02 0.645E+01 0.106E+01 0.412E+01 -.562E-03 -.165E-04 -.291E-01
-.675E+02 -.381E+01 -.229E+03 0.740E+02 0.391E+01 0.234E+03 -.649E+01 -.103E+00 -.476E+01 0.356E-02 -.185E-03 0.228E-02
-.358E+02 0.283E+01 -.249E+02 0.419E+02 -.319E+01 0.206E+02 -.617E+01 0.338E+00 0.439E+01 0.325E-03 0.285E-03 -.297E-01
-.675E+02 -.381E+01 -.229E+03 0.740E+02 0.391E+01 0.234E+03 -.649E+01 -.103E+00 -.476E+01 0.356E-02 -.187E-03 0.227E-02
-.358E+02 0.283E+01 -.249E+02 0.419E+02 -.319E+01 0.206E+02 -.617E+01 0.338E+00 0.439E+01 0.320E-03 0.268E-03 -.297E-01
-----------------------------------------------------------------------------------------------
0.566E+02 -.175E+02 -.123E+03 0.242E-12 -.306E-13 0.546E-11 -.566E+02 0.175E+02 0.130E+03 -.264E-01 -.622E-01 -.754E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.075243 -0.023228 -1.350330
3.60523 4.95029 15.29500 -0.075243 -0.023228 -1.350330
6.76421 8.94744 21.15597 0.074481 0.094233 0.034679
3.15897 3.99715 21.15597 0.074481 0.094233 0.034679
3.21379 8.13408 18.38733 0.085456 0.184623 -0.178998
3.99071 1.77351 12.34881 -0.465701 0.333667 -1.703637
6.81902 3.18378 18.38733 0.085456 0.184623 -0.178998
0.38547 6.72381 12.34881 -0.465701 0.333667 -1.703637
0.70754 2.20215 18.69093 -0.094322 0.015658 0.006165
6.53042 7.73288 12.04996 0.457753 -0.276162 0.316200
4.31277 7.15245 18.69093 -0.094322 0.015658 0.006165
2.92519 2.78258 12.04996 0.457753 -0.276162 0.316200
3.16355 9.15341 19.49684 0.004123 -0.211264 -0.024377
4.03060 0.75340 11.27865 0.006493 0.411742 0.503759
6.76878 4.20312 19.49684 0.004123 -0.211264 -0.024377
0.42537 5.70369 11.27865 0.006493 0.411742 0.503759
3.51422 8.79033 17.09819 -0.042815 -0.042536 0.121506
3.67347 1.12733 13.66933 -0.003013 -0.371865 1.402874
7.11946 3.84003 17.09819 -0.042815 -0.042536 0.121506
0.06823 6.07763 13.66933 -0.003013 -0.371865 1.402874
1.91367 7.41908 18.32273 0.018612 -0.019912 0.032422
5.31508 2.45511 12.46706 0.093204 0.077830 0.460339
5.51891 2.46878 18.32273 0.018612 -0.019912 0.032422
1.70985 7.40541 12.46706 0.093204 0.077830 0.460339
1.58847 0.70781 16.38946 0.026018 0.094118 0.528544
5.62200 9.19278 14.20054 0.060101 0.088644 0.711370
5.19370 5.65810 16.38946 0.026018 0.094118 0.528544
2.01677 4.24249 14.20054 0.060101 0.088644 0.711370
2.37590 5.00233 16.95806 -0.155180 0.056451 0.466821
4.83457 4.89826 13.63194 -0.113491 -0.017752 0.664340
5.98113 0.05203 16.95806 -0.155180 0.056451 0.466821
1.22934 9.84856 13.63194 -0.113491 -0.017752 0.664340
0.40072 7.92713 15.79183 0.269421 0.185133 1.044902
6.80975 1.97346 14.79817 0.108880 0.083036 0.963044
4.00595 2.97683 15.79183 0.269421 0.185133 1.044902
3.20452 6.92376 14.79817 0.108880 0.083036 0.963044
1.03292 0.35369 20.50933 -0.027847 0.101586 0.091215
1.06743 7.68477 22.05469 -0.100820 -0.073165 -0.017257
4.63816 5.30398 20.50933 -0.027847 0.101586 0.091215
4.67266 2.73447 22.05469 -0.100820 -0.073165 -0.017257
1.69128 5.22656 20.58420 -0.147496 0.007351 0.003933
1.85491 2.56904 22.03403 0.046110 -0.059807 -0.009252
5.29651 0.27627 20.58420 -0.147496 0.007351 0.003933
5.46014 7.51934 22.03403 0.046110 -0.059807 -0.009252
3.17977 5.14567 23.00601 -0.018882 0.008073 0.165369
3.18202 2.80007 19.54913 0.108306 -0.044846 -0.144945
6.78500 0.19537 23.00601 -0.018882 0.008073 0.165369
6.78726 7.75037 19.54913 0.108306 -0.044846 -0.144945
1.35905 1.22616 17.19492 0.184649 -0.161214 -0.244272
5.85142 8.67443 13.39508 0.026783 -0.256371 -0.500641
4.96429 6.17645 17.19492 0.184649 -0.161214 -0.244272
2.24618 3.72414 13.39508 0.026783 -0.256371 -0.500641
2.33469 0.09726 16.61138 -0.175922 0.181785 -0.051457
4.87578 9.80333 13.97862 -0.120789 0.136938 -0.244400
5.93992 5.04756 16.61138 -0.175922 0.181785 -0.051457
1.27055 4.85303 13.97862 -0.120789 0.136938 -0.244400
1.51617 4.51888 16.87672 0.194862 0.108581 -0.091697
5.69430 5.38171 13.71328 0.123304 0.125562 -0.276884
5.12141 9.46917 16.87672 0.194862 0.108581 -0.091697
2.08906 0.43142 13.71328 0.123304 0.125562 -0.276884
2.18513 5.81929 17.47167 -0.025573 -0.145217 -0.136525
5.02534 4.08130 13.11833 0.007374 -0.132986 -0.286987
5.79037 0.86900 17.47167 -0.025573 -0.145217 -0.136525
1.42010 9.03159 13.11833 0.007374 -0.132986 -0.286987
0.98930 7.66266 16.53308 -0.234413 0.018237 -0.544897
6.22117 2.23793 14.05692 -0.141651 0.066414 -0.615727
4.59454 2.71236 16.53308 -0.234413 0.018237 -0.544897
2.61593 7.18823 14.05692 -0.141651 0.066414 -0.615727
0.26598 7.16896 15.18459 -0.032055 -0.399839 -0.665824
6.94449 2.73163 15.40541 -0.030143 -0.193001 -0.529320
3.87121 2.21866 15.18459 -0.032055 -0.399839 -0.665824
3.33926 7.68193 15.40541 -0.030143 -0.193001 -0.529320
0.72995 0.99342 19.78973 -0.009770 -0.015710 0.029497
0.62097 7.13896 22.74609 0.127654 0.106962 -0.058713
4.33518 5.94371 19.78973 -0.009770 -0.015710 0.029497
4.22621 2.18866 22.74609 0.127654 0.106962 -0.058713
1.85484 9.81970 20.11509 0.029636 -0.048583 -0.039904
1.90864 8.01535 22.44501 -0.000988 -0.002543 0.064664
5.46007 4.86940 20.11509 0.029636 -0.048583 -0.039904
5.51388 3.06505 22.44501 -0.000988 -0.002543 0.064664
0.89112 4.89330 20.07210 0.034996 0.015945 0.048255
1.04141 2.90945 22.46019 -0.016699 -0.066809 0.006193
4.49636 -0.05700 20.07210 0.034996 0.015945 0.048255
4.64665 7.85974 22.46019 -0.016699 -0.066809 0.006193
1.53087 6.16112 20.81978 0.013859 -0.010481 0.003341
1.58995 1.75596 21.51111 -0.016439 0.060031 0.034112
5.13610 1.21083 20.81978 0.013859 -0.010481 0.003341
5.19518 6.70625 21.51111 -0.016439 0.060031 0.034112
2.39360 5.15538 23.59661 0.029246 -0.023375 -0.055112
2.36174 2.66618 19.00882 0.031642 0.055116 0.063454
5.99884 0.20509 23.59661 0.029246 -0.023375 -0.055112
5.96697 7.61648 19.00882 0.031642 0.055116 0.063454
0.35399 0.20191 23.60386 -0.035620 -0.019116 -0.078084
0.37831 7.70811 18.96002 -0.078089 -0.001938 0.082244
3.95923 5.15221 23.60386 -0.035620 -0.019116 -0.078084
3.98354 2.75782 18.96002 -0.078089 -0.001938 0.082244
-----------------------------------------------------------------------------------
total drift: -0.002443 0.000921 -0.017921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7339426653 eV
energy without entropy= -500.6659899675 energy(sigma->0) = -500.69996632
d Force = 0.7492501E-02[ 0.136E-02, 0.136E-01] d Energy = 0.7688495E-02-0.196E-03
d Force = 0.1905458E+02[ 0.191E+02, 0.190E+02] d Ewald = 0.1905465E+02-0.654E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4780777E-02 (-0.1992458E+00)
number of electron 320.0000000 magnetization
augmentation part 24.3022114 magnetization
free energy = -0.495792264119E+03 energy without entropy= -0.495725239853E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2778542E-01 (-0.3757951E-02)
number of electron 320.0000000 magnetization
augmentation part 24.1881078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1027
0.1027
free energy = -0.495820049544E+03 energy without entropy= -0.495760014201E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2440367E-01 (-0.3961027E-02)
number of electron 320.0000000 magnetization
augmentation part 24.3147914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
1.0353 0.0742
free energy = -0.495795645873E+03 energy without entropy= -0.495729945330E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.7592339E-02 (-0.3069122E-02)
number of electron 320.0000000 magnetization
augmentation part 24.2769839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4193
1.1278 0.0777 0.0524
free energy = -0.495803238212E+03 energy without entropy= -0.495740946011E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.7998335E-02 (-0.2388034E-02)
number of electron 320.0000000 magnetization
augmentation part 24.2782103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
1.8689 0.9747 0.0745 0.0491
free energy = -0.495795239876E+03 energy without entropy= -0.495726875540E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6203750E-03 (-0.1835092E-03)
number of electron 320.0000000 magnetization
augmentation part 24.3203023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
2.1433 0.9380 0.6000 0.0742 0.0490
free energy = -0.495795860251E+03 energy without entropy= -0.495730976765E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8710263E-03 (-0.1583719E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2876726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7922
2.2277 0.9357 0.9357 0.5308 0.0742 0.0490
free energy = -0.495794989225E+03 energy without entropy= -0.495727052684E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1474883E-04 (-0.3938577E-05)
number of electron 320.0000000 magnetization
augmentation part 24.2920469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
2.2421 1.0508 1.0508 0.6002 0.0742 0.0490 0.4383
free energy = -0.495794974476E+03 energy without entropy= -0.495727329672E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.9028736E-07 (-0.7833467E-06)
number of electron 320.0000000 magnetization
augmentation part 24.2920469 magnetization
free energy = -0.495794974567E+03 energy without entropy= -0.495727375537E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5838 2 -41.5837 3 -44.6290 4 -44.6290 5-100.0328
6 -96.3154 7-100.0328 8 -96.3151 9 -79.7869 10 -76.1134
11 -79.7869 12 -76.1136 13 -79.8021 14 -75.9604 15 -79.8021
16 -75.9600 17 -79.4453 18 -76.5034 19 -79.4453 20 -76.5034
21 -79.6600 22 -76.3472 23 -79.6599 24 -76.3470 25 -78.8447
26 -76.9887 27 -78.8447 28 -76.9887 29 -78.8927 30 -76.6572
31 -78.8927 32 -76.6572 33 -78.3788 34 -77.7403 35 -78.3787
36 -77.7404 37 -80.5123 38 -81.7804 39 -80.5123 40 -81.7804
41 -80.3621 42 -81.0456 43 -80.3621 44 -81.0456 45 -81.6136
46 -80.0996 47 -81.6136 48 -80.0996 49 -42.6881 50 -40.2572
51 -42.6881 52 -40.2571 53 -42.4200 54 -40.3809 55 -42.4200
56 -40.3808 57 -42.3966 58 -40.0529 59 -42.3966 60 -40.0530
61 -42.6878 62 -40.1433 63 -42.6878 64 -40.1434 65 -42.3716
66 -40.9457 67 -42.3715 68 -40.9457 69 -41.5926 70 -41.7032
71 -41.5926 72 -41.7033 73 -43.5505 74 -45.2306 75 -43.5505
76 -45.2306 77 -43.4817 78 -45.2394 79 -43.4817 80 -45.2394
81 -43.3352 82 -44.8356 83 -43.3352 84 -44.8356 85 -44.1836
86 -44.0863 87 -44.1836 88 -44.0863 89 -45.1982 90 -43.4811
91 -45.1982 92 -43.4811 93 -45.2167 94 -43.3774 95 -45.2167
96 -43.3774
E-fermi : -2.2311 XC(G=0): -4.4494 alpha+bet : -3.1374
Fermi energy: -2.2310763453
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4274 2.00000
2 -28.4155 2.00000
3 -26.3867 2.00000
4 -26.3501 2.00000
5 -26.1871 2.00000
6 -26.1592 2.00000
7 -25.6511 2.00000
8 -25.6460 2.00000
9 -25.2084 2.00000
10 -25.1179 2.00000
11 -24.9593 2.00000
12 -24.9391 2.00000
13 -24.8223 2.00000
14 -24.8110 2.00000
15 -24.7360 2.00000
16 -24.7225 2.00000
17 -24.3048 2.00000
18 -24.2975 2.00000
19 -24.2527 2.00000
20 -24.2041 2.00000
21 -24.1545 2.00000
22 -24.0937 2.00000
23 -23.5766 2.00000
24 -23.5089 2.00000
25 -23.4823 2.00000
26 -23.4646 2.00000
27 -23.0121 2.00000
28 -22.9991 2.00000
29 -22.3641 2.00000
30 -22.3578 2.00000
31 -21.6990 2.00000
32 -21.6367 2.00000
33 -21.4018 2.00000
34 -21.3284 2.00000
35 -20.8034 2.00000
36 -20.6923 2.00000
37 -20.5740 2.00000
38 -20.5697 2.00000
39 -20.3707 2.00000
40 -20.3625 2.00000
41 -14.6919 2.00000
42 -14.3884 2.00000
43 -14.2186 2.00000
44 -14.2059 2.00000
45 -14.0305 2.00000
46 -14.0084 2.00000
47 -13.5380 2.00000
48 -13.5227 2.00000
49 -13.3321 2.00000
50 -13.2263 2.00000
51 -13.2089 2.00000
52 -13.1145 2.00000
53 -12.8680 2.00000
54 -12.7631 2.00000
55 -12.2030 2.00000
56 -12.0496 2.00000
57 -11.8326 2.00000
58 -11.7427 2.00000
59 -11.7020 2.00000
60 -11.6446 2.00000
61 -11.5199 2.00000
62 -11.4496 2.00000
63 -11.3858 2.00000
64 -11.3624 2.00000
65 -11.1714 2.00000
66 -11.0767 2.00000
67 -10.9942 2.00000
68 -10.8535 2.00000
69 -10.8283 2.00000
70 -10.6816 2.00000
71 -10.6120 2.00000
72 -10.5503 2.00000
73 -10.4334 2.00000
74 -10.4207 2.00000
75 -10.3354 2.00000
76 -10.2426 2.00000
77 -10.1861 2.00000
78 -10.0089 2.00000
79 -9.9603 2.00000
80 -9.8569 2.00000
81 -9.7258 2.00000
82 -9.6373 2.00000
83 -9.5180 2.00000
84 -9.4894 2.00000
85 -9.4143 2.00000
86 -9.0932 2.00000
87 -9.0812 2.00000
88 -9.0260 2.00000
89 -8.8768 2.00000
90 -8.8411 2.00000
91 -8.8126 2.00000
92 -8.4203 2.00000
93 -8.3570 2.00000
94 -8.3148 2.00000
95 -8.2958 2.00000
96 -8.2087 2.00000
97 -8.2005 2.00000
98 -8.1246 2.00000
99 -8.0946 2.00000
100 -8.0733 2.00000
101 -8.0122 2.00000
102 -8.0059 2.00000
103 -7.9872 2.00000
104 -7.9186 2.00000
105 -7.8311 2.00000
106 -7.8110 2.00000
107 -7.8036 2.00000
108 -7.7932 2.00000
109 -7.7566 2.00000
110 -7.6709 2.00000
111 -7.5702 2.00000
112 -7.4629 2.00000
113 -7.4206 2.00000
114 -7.3352 2.00000
115 -7.3135 2.00000
116 -7.2718 2.00000
117 -7.2509 2.00000
118 -7.2192 2.00000
119 -7.1585 2.00000
120 -7.0624 2.00000
121 -7.0363 2.00000
122 -6.9812 2.00000
123 -6.5917 2.00000
124 -6.4681 2.00000
125 -6.3377 2.00000
126 -6.2422 2.00000
127 -6.1664 2.00000
128 -6.0967 2.00000
129 -6.0168 2.00000
130 -6.0160 2.00000
131 -5.9335 2.00000
132 -5.9329 2.00000
133 -5.8823 2.00000
134 -5.8601 2.00000
135 -5.7654 2.00000
136 -5.7346 2.00000
137 -5.3787 2.00000
138 -5.1530 2.00000
139 -4.7495 2.00000
140 -4.7282 2.00000
141 -4.6933 2.00000
142 -4.6318 2.00000
143 -4.4950 2.00000
144 -4.4502 2.00000
145 -4.3396 2.00000
146 -4.2673 2.00000
147 -4.1062 2.00000
148 -4.0859 2.00000
149 -4.0798 2.00000
150 -4.0739 2.00000
151 -3.9554 2.00000
152 -3.8853 2.00000
153 -3.5817 2.00000
154 -3.5723 2.00000
155 -2.6331 2.00000
156 -2.5713 2.00000
157 -2.5139 2.00000
158 -2.3370 1.99728
159 -2.3108 1.97585
160 -2.2485 1.37712
161 -2.2457 1.32059
162 -1.3830 0.00000
163 -1.0688 0.00000
164 -0.2972 0.00000
165 0.1591 0.00000
166 0.4590 0.00000
167 0.7088 0.00000
168 0.9968 0.00000
169 1.3064 0.00000
170 1.4412 0.00000
171 1.5810 0.00000
172 1.7912 0.00000
173 1.9432 0.00000
174 2.0219 0.00000
175 2.0610 0.00000
176 2.2850 0.00000
177 2.4851 0.00000
178 2.5324 0.00000
179 2.6609 0.00000
180 2.7379 0.00000
181 2.7695 0.00000
182 2.8180 0.00000
183 2.9185 0.00000
184 3.0438 0.00000
185 3.2106 0.00000
186 3.2490 0.00000
187 3.4615 0.00000
188 3.5568 0.00000
189 3.6264 0.00000
190 3.6415 0.00000
191 3.7651 0.00000
192 3.7953 0.00000
193 3.8260 0.00000
194 3.8830 0.00000
195 3.9644 0.00000
196 4.0268 0.00000
197 4.0845 0.00000
198 4.0951 0.00000
199 4.2747 0.00000
200 4.3218 0.00000
201 4.4058 0.00000
202 4.4695 0.00000
203 4.4891 0.00000
204 4.5990 0.00000
205 4.6018 0.00000
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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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0.000 0.000 -0.012 -0.000 -0.001 0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.002 0.000 -0.000 -0.012 -0.000 -0.000 0.001 0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.001 -0.000 -0.013 0.000 0.000 0.001 0.000 0.000 -0.000 0.000 0.000
0.006 -0.000 -0.001 -0.001 -0.002 0.000 0.000 0.000 0.018 0.007 0.003 0.011 0.012
0.006 -0.000 0.000 -0.001 -0.001 0.000 0.000 0.000 0.007 0.013 0.004 0.005 0.015
0.001 0.000 -0.000 -0.001 0.002 0.000 0.000 -0.000 0.003 0.004 0.019 -0.013 0.012
0.003 -0.000 -0.001 0.002 -0.005 0.000 -0.000 0.000 0.011 0.005 -0.013 0.047 0.000
0.007 -0.000 -0.002 -0.002 -0.000 0.000 0.000 0.000 0.012 0.015 0.012 0.000 0.031
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289826
Edisp (eV): -4.94682
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76925.00670 76883.12317-83229.44315 -260.57897 1009.41156 388.77143
Hartree 81738.63224 81949.69479-75915.82121 -145.96117 474.15932 198.48550
E(xc) -1467.96783 -1470.10177 -1470.64493 -0.76655 3.07739 0.89031
Local ************************154865.72800 375.02818 -1337.43967 -532.83937
n-local -844.69970 -844.92278 -848.44700 1.23575 4.49334 1.36722
augment 207.22830 213.94063 214.93529 2.19277 -9.96330 -3.79618
Kinetic 6063.75841 6159.60039 6174.83151 29.23284 -146.18071 -53.07786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.68737 -6.95519 -6.23041 0.01811 0.15921 0.04785
-------------------------------------------------------------------------------------
Total 1.26841 -0.02717 -2.35324 0.40097 -2.28287 -0.15111
in kB 1.09489 -0.02345 -2.03133 0.34611 -1.97057 -0.13044
external pressure = -0.32 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.366E+00 -.175E+01 0.136E+03 0.260E+00 0.169E+01 -.138E+03 0.310E-01 0.393E-01 0.399E+00 0.272E-04 0.397E-03 0.101E-01
-.366E+00 -.175E+01 0.136E+03 0.260E+00 0.169E+01 -.138E+03 0.310E-01 0.393E-01 0.399E+00 0.307E-05 0.389E-03 0.101E-01
-.157E+01 -.450E+00 -.282E+03 0.109E+01 0.711E+00 0.280E+03 0.544E+00 -.181E+00 0.156E+01 0.240E-03 -.267E-04 0.782E-02
-.157E+01 -.450E+00 -.282E+03 0.109E+01 0.711E+00 0.280E+03 0.544E+00 -.181E+00 0.156E+01 0.239E-03 -.209E-04 0.782E-02
0.119E+01 -.120E+02 -.270E+03 -.191E+01 0.126E+02 0.267E+03 0.784E+00 -.565E+00 0.260E+01 -.177E-03 -.190E-03 0.309E-01
0.362E+01 0.893E+01 0.985E+03 -.417E+01 -.923E+01 -.989E+03 0.785E-01 0.621E+00 0.230E+01 -.323E-02 -.118E-03 0.246E-01
0.119E+01 -.120E+02 -.270E+03 -.191E+01 0.126E+02 0.267E+03 0.784E+00 -.565E+00 0.260E+01 -.186E-03 -.160E-03 0.308E-01
0.362E+01 0.893E+01 0.985E+03 -.417E+01 -.923E+01 -.989E+03 0.785E-01 0.621E+00 0.230E+01 -.289E-02 -.113E-02 0.236E-01
-.149E+03 0.130E+03 -.353E+03 0.178E+03 -.156E+03 0.359E+03 -.293E+02 0.259E+02 -.627E+01 -.243E-02 0.102E-02 0.317E-01
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.149E+02 -.686E-02 0.631E-02 0.854E-02
-.149E+03 0.130E+03 -.353E+03 0.178E+03 -.156E+03 0.359E+03 -.293E+02 0.259E+02 -.627E+01 -.244E-02 0.983E-03 0.317E-01
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.149E+02 -.849E-02 0.869E-02 0.722E-02
0.677E+01 -.143E+03 -.671E+03 -.787E+01 0.169E+03 0.701E+03 0.111E+01 -.262E+02 -.292E+02 -.129E-02 -.937E-02 0.318E-01
-.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 -.685E-04 -.853E-02 -.914E-02
0.677E+01 -.143E+03 -.671E+03 -.787E+01 0.169E+03 0.701E+03 0.111E+01 -.262E+02 -.292E+02 -.130E-02 -.935E-02 0.317E-01
-.773E+01 0.209E+03 0.126E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 -.280E-03 -.745E-02 -.656E-02
-.563E+02 -.114E+03 0.234E+03 0.658E+02 0.133E+03 -.275E+03 -.944E+01 -.189E+02 0.409E+02 -.209E-02 0.162E-02 0.321E-01
0.665E+02 0.117E+03 0.542E+03 -.761E+02 -.134E+03 -.507E+03 0.957E+01 0.169E+02 -.333E+02 -.304E-02 -.533E-02 0.367E-01
-.563E+02 -.114E+03 0.234E+03 0.658E+02 0.133E+03 -.275E+03 -.944E+01 -.189E+02 0.409E+02 -.209E-02 0.159E-02 0.321E-01
0.665E+02 0.117E+03 0.542E+03 -.761E+02 -.134E+03 -.507E+03 0.957E+01 0.169E+02 -.333E+02 -.218E-02 -.441E-02 0.336E-01
0.203E+03 0.107E+03 -.241E+03 -.240E+03 -.130E+03 0.240E+03 0.371E+02 0.222E+02 0.149E+01 0.389E-02 -.240E-02 0.346E-01
-.271E+03 -.102E+03 0.991E+03 0.312E+03 0.120E+03 -.994E+03 -.406E+02 -.186E+02 0.371E+01 0.971E-02 0.630E-02 0.158E-01
0.203E+03 0.107E+03 -.241E+03 -.240E+03 -.130E+03 0.240E+03 0.371E+02 0.222E+02 0.149E+01 0.386E-02 -.235E-02 0.345E-01
-.271E+03 -.102E+03 0.991E+03 0.312E+03 0.120E+03 -.994E+03 -.406E+02 -.186E+02 0.371E+01 0.744E-02 0.430E-02 0.163E-01
-.230E+02 -.354E+02 0.220E+03 0.115E+02 0.420E+02 -.256E+03 0.115E+02 -.654E+01 0.362E+02 -.480E-03 0.372E-03 0.298E-01
0.285E+02 0.380E+02 0.599E+03 -.176E+02 -.443E+02 -.569E+03 -.109E+02 0.638E+01 -.292E+02 -.812E-03 -.762E-04 0.306E-01
-.230E+02 -.354E+02 0.220E+03 0.115E+02 0.420E+02 -.256E+03 0.115E+02 -.654E+01 0.362E+02 -.486E-03 0.233E-03 0.297E-01
0.285E+02 0.380E+02 0.599E+03 -.176E+02 -.443E+02 -.569E+03 -.109E+02 0.638E+01 -.292E+02 -.136E-02 0.558E-03 0.303E-01
-.307E+02 0.374E+02 0.549E+02 0.634E+02 -.507E+02 -.656E+02 -.329E+02 0.133E+02 0.111E+02 0.683E-03 0.792E-03 0.291E-01
0.382E+02 -.563E+02 0.776E+03 -.701E+02 0.700E+02 -.770E+03 0.318E+02 -.137E+02 -.527E+01 -.769E-03 0.434E-02 0.262E-01
-.307E+02 0.374E+02 0.549E+02 0.634E+02 -.507E+02 -.656E+02 -.329E+02 0.133E+02 0.111E+02 0.658E-03 0.895E-03 0.292E-01
0.382E+02 -.563E+02 0.776E+03 -.701E+02 0.700E+02 -.770E+03 0.318E+02 -.137E+02 -.527E+01 -.114E-02 0.370E-02 0.263E-01
0.426E+02 -.650E+01 0.270E+03 -.592E+02 0.368E+02 -.275E+03 0.168E+02 -.301E+02 0.617E+01 -.494E-03 0.517E-03 0.311E-01
-.558E+02 -.322E+00 0.544E+03 0.723E+02 -.302E+02 -.545E+03 -.164E+02 0.306E+02 0.178E+01 0.241E-02 -.627E-03 0.310E-01
0.426E+02 -.650E+01 0.270E+03 -.592E+02 0.368E+02 -.275E+03 0.168E+02 -.301E+02 0.617E+01 -.483E-03 0.544E-03 0.314E-01
-.558E+02 -.322E+00 0.544E+03 0.723E+02 -.302E+02 -.545E+03 -.164E+02 0.306E+02 0.178E+01 0.214E-02 -.895E-03 0.306E-01
0.405E+01 0.133E+02 -.774E+03 -.150E+02 -.164E+02 0.804E+03 0.110E+02 0.316E+01 -.295E+02 -.270E-02 0.613E-02 0.308E-01
-.365E+02 0.864E+01 -.972E+03 0.257E+02 -.424E+01 0.936E+03 0.108E+02 -.445E+01 0.361E+02 0.247E-02 0.418E-02 0.227E-01
0.405E+01 0.133E+02 -.774E+03 -.150E+02 -.164E+02 0.804E+03 0.110E+02 0.316E+01 -.295E+02 -.271E-02 0.615E-02 0.308E-01
-.365E+02 0.864E+01 -.972E+03 0.257E+02 -.424E+01 0.936E+03 0.108E+02 -.445E+01 0.361E+02 0.248E-02 0.419E-02 0.227E-01
-.100E+02 0.774E+00 -.752E+03 0.341E+02 -.189E+02 0.756E+03 -.242E+02 0.181E+02 -.397E+01 -.347E-02 0.762E-03 0.294E-01
-.246E+01 0.453E+01 -.103E+04 0.370E+02 0.467E+01 0.103E+04 -.345E+02 -.924E+01 -.453E+01 0.282E-02 -.391E-02 0.154E-01
-.100E+02 0.774E+00 -.752E+03 0.341E+02 -.189E+02 0.756E+03 -.242E+02 0.181E+02 -.397E+01 -.349E-02 0.748E-03 0.295E-01
-.246E+01 0.453E+01 -.103E+04 0.370E+02 0.467E+01 0.103E+04 -.345E+02 -.924E+01 -.453E+01 0.283E-02 -.392E-02 0.153E-01
0.281E+01 -.318E+02 -.106E+04 -.274E+01 0.358E+02 0.102E+04 -.966E-01 -.400E+01 0.392E+02 -.146E-02 0.503E-03 0.136E-01
-.105E+02 0.996E+01 -.520E+03 0.117E+02 -.101E+02 0.550E+03 -.116E+01 0.937E-01 -.305E+02 0.275E-02 0.278E-03 0.281E-01
0.281E+01 -.318E+02 -.106E+04 -.274E+01 0.358E+02 0.102E+04 -.966E-01 -.400E+01 0.392E+02 -.146E-02 0.488E-03 0.136E-01
-.105E+02 0.996E+01 -.520E+03 0.117E+02 -.101E+02 0.550E+03 -.116E+01 0.937E-01 -.305E+02 0.274E-02 0.245E-03 0.281E-01
0.435E+01 -.327E+02 -.467E+02 -.612E+01 0.368E+02 0.529E+02 0.199E+01 -.434E+01 -.637E+01 -.822E-04 -.131E-03 0.462E-02
0.638E+00 0.305E+02 0.183E+03 0.125E+01 -.350E+02 -.190E+03 -.189E+01 0.425E+01 0.644E+01 -.725E-03 0.459E-03 0.483E-02
0.435E+01 -.327E+02 -.467E+02 -.612E+01 0.368E+02 0.529E+02 0.199E+01 -.434E+01 -.637E+01 -.823E-04 -.148E-03 0.463E-02
0.638E+00 0.305E+02 0.183E+03 0.125E+01 -.350E+02 -.190E+03 -.189E+01 0.425E+01 0.644E+01 -.834E-03 0.588E-03 0.479E-02
-.481E+02 0.251E+02 0.161E+02 0.538E+02 -.298E+02 -.147E+02 -.592E+01 0.484E+01 -.148E+01 -.298E-04 -.556E-05 0.496E-02
0.464E+02 -.211E+02 0.121E+03 -.524E+02 0.260E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 -.659E-04 -.379E-03 0.511E-02
-.481E+02 0.251E+02 0.161E+02 0.538E+02 -.298E+02 -.147E+02 -.592E+01 0.484E+01 -.148E+01 -.363E-04 -.218E-04 0.495E-02
0.464E+02 -.211E+02 0.121E+03 -.524E+02 0.260E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 -.651E-04 -.335E-03 0.500E-02
0.468E+02 0.289E+02 0.244E+02 -.533E+02 -.328E+02 -.252E+02 0.669E+01 0.397E+01 0.774E+00 -.685E-04 0.416E-05 0.484E-02
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0.468E+02 0.289E+02 0.244E+02 -.533E+02 -.328E+02 -.252E+02 0.669E+01 0.397E+01 0.774E+00 -.737E-04 0.137E-04 0.486E-02
-.422E+02 -.282E+02 0.115E+03 0.490E+02 0.323E+02 -.115E+03 -.664E+01 -.392E+01 -.638E+00 -.181E-03 0.102E-03 0.472E-02
0.173E+02 -.415E+02 -.409E+02 -.187E+02 0.480E+02 0.450E+02 0.139E+01 -.665E+01 -.419E+01 0.144E-03 -.452E-04 0.478E-02
-.183E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 0.211E-03 0.178E-02 0.393E-02
0.173E+02 -.415E+02 -.409E+02 -.187E+02 0.480E+02 0.450E+02 0.139E+01 -.665E+01 -.419E+01 0.141E-03 -.302E-04 0.478E-02
-.183E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 0.132E-03 0.160E-02 0.395E-02
-.296E+02 0.218E+02 -.243E+02 0.341E+02 -.238E+02 0.299E+02 -.479E+01 0.199E+01 -.613E+01 0.900E-04 0.383E-04 0.487E-02
0.219E+02 -.215E+02 0.159E+03 -.268E+02 0.236E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 0.116E-02 -.173E-03 0.577E-02
-.296E+02 0.218E+02 -.243E+02 0.341E+02 -.238E+02 0.299E+02 -.479E+01 0.199E+01 -.613E+01 0.701E-04 0.558E-04 0.486E-02
0.219E+02 -.215E+02 0.159E+03 -.268E+02 0.236E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 0.104E-02 -.231E-03 0.567E-02
0.149E+02 0.532E+02 0.969E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 -.143E-03 -.134E-03 0.543E-02
-.160E+02 -.564E+02 0.342E+02 0.173E+02 0.625E+02 -.297E+02 -.129E+01 -.622E+01 -.507E+01 0.214E-03 -.539E-04 0.506E-02
0.149E+02 0.532E+02 0.969E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 -.157E-03 -.125E-03 0.551E-02
-.160E+02 -.564E+02 0.342E+02 0.173E+02 0.625E+02 -.297E+02 -.129E+01 -.622E+01 -.507E+01 0.199E-03 -.456E-04 0.507E-02
0.216E+02 -.251E+02 -.593E+02 -.238E+02 0.296E+02 0.543E+02 0.221E+01 -.449E+01 0.501E+01 -.177E-03 0.289E-03 0.488E-02
0.318E+02 0.493E+02 -.233E+03 -.354E+02 -.537E+02 0.239E+03 0.377E+01 0.442E+01 -.543E+01 0.503E-03 0.500E-03 0.141E-02
0.216E+02 -.251E+02 -.593E+02 -.238E+02 0.296E+02 0.543E+02 0.221E+01 -.449E+01 0.501E+01 -.179E-03 0.288E-03 0.488E-02
0.318E+02 0.493E+02 -.233E+03 -.354E+02 -.537E+02 0.239E+03 0.377E+01 0.442E+01 -.543E+01 0.503E-03 0.500E-03 0.141E-02
-.423E+02 0.193E+02 -.950E+02 0.480E+02 -.223E+02 0.923E+02 -.567E+01 0.303E+01 0.262E+01 0.261E-03 -.154E-03 0.468E-02
-.745E+02 -.289E+02 -.204E+03 0.813E+02 0.316E+02 0.207E+03 -.683E+01 -.268E+01 -.297E+01 -.615E-03 -.244E-04 0.213E-02
-.423E+02 0.193E+02 -.950E+02 0.480E+02 -.223E+02 0.923E+02 -.567E+01 0.303E+01 0.262E+01 0.259E-03 -.152E-03 0.467E-02
-.745E+02 -.289E+02 -.204E+03 0.813E+02 0.316E+02 0.207E+03 -.683E+01 -.268E+01 -.297E+01 -.615E-03 -.232E-04 0.214E-02
0.394E+02 0.939E+01 -.833E+02 -.450E+02 -.118E+02 0.797E+02 0.558E+01 0.247E+01 0.362E+01 -.131E-03 -.107E-03 0.477E-02
0.710E+02 -.303E+02 -.211E+03 -.776E+02 0.331E+02 0.214E+03 0.661E+01 -.288E+01 -.360E+01 -.197E-03 0.599E-05 0.210E-02
0.394E+02 0.939E+01 -.833E+02 -.450E+02 -.118E+02 0.797E+02 0.558E+01 0.247E+01 0.362E+01 -.133E-03 -.109E-03 0.477E-02
0.710E+02 -.303E+02 -.211E+03 -.776E+02 0.331E+02 0.214E+03 0.661E+01 -.288E+01 -.360E+01 -.198E-03 0.416E-05 0.210E-02
0.111E+02 -.645E+02 -.146E+03 -.123E+02 0.724E+02 0.148E+03 0.123E+01 -.792E+01 -.198E+01 0.229E-04 0.307E-04 0.441E-02
0.124E+02 0.498E+02 -.129E+03 -.142E+02 -.559E+02 0.125E+03 0.180E+01 0.606E+01 0.387E+01 0.292E-04 -.101E-04 0.365E-02
0.111E+02 -.645E+02 -.146E+03 -.123E+02 0.724E+02 0.148E+03 0.123E+01 -.792E+01 -.198E+01 0.217E-04 0.287E-04 0.441E-02
0.124E+02 0.498E+02 -.129E+03 -.142E+02 -.559E+02 0.125E+03 0.180E+01 0.606E+01 0.387E+01 0.288E-04 -.104E-04 0.365E-02
0.686E+02 -.289E+01 -.228E+03 -.751E+02 0.296E+01 0.233E+03 0.651E+01 -.822E-01 -.469E+01 0.611E-03 0.824E-04 -.359E-03
0.366E+02 0.747E+01 -.250E+02 -.430E+02 -.847E+01 0.209E+02 0.646E+01 0.105E+01 0.409E+01 -.169E-03 -.658E-04 0.473E-02
0.686E+02 -.289E+01 -.228E+03 -.751E+02 0.296E+01 0.233E+03 0.651E+01 -.822E-01 -.469E+01 0.611E-03 0.811E-04 -.358E-03
0.366E+02 0.747E+01 -.250E+02 -.430E+02 -.847E+01 0.209E+02 0.646E+01 0.105E+01 0.409E+01 -.172E-03 -.713E-04 0.474E-02
-.677E+02 -.375E+01 -.229E+03 0.742E+02 0.384E+01 0.234E+03 -.653E+01 -.932E-01 -.476E+01 -.587E-03 -.163E-03 -.363E-03
-.361E+02 0.282E+01 -.249E+02 0.423E+02 -.318E+01 0.205E+02 -.622E+01 0.341E+00 0.441E+01 0.190E-03 0.490E-04 0.491E-02
-.677E+02 -.375E+01 -.229E+03 0.742E+02 0.384E+01 0.234E+03 -.653E+01 -.932E-01 -.476E+01 -.588E-03 -.162E-03 -.363E-03
-.361E+02 0.282E+01 -.249E+02 0.423E+02 -.318E+01 0.205E+02 -.622E+01 0.341E+00 0.441E+01 0.189E-03 0.548E-04 0.490E-02
-----------------------------------------------------------------------------------------------
0.564E+02 -.169E+02 -.131E+03 -.104E-11 -.564E-13 0.291E-12 -.564E+02 0.169E+02 0.130E+03 -.128E-01 0.107E-01 0.134E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.075110 -0.024645 -1.352309
3.60523 4.95029 15.29500 -0.075110 -0.024645 -1.352309
6.76533 8.95058 21.15649 0.059396 0.077592 0.018860
3.16009 4.00029 21.15649 0.059396 0.077592 0.018860
3.21372 8.13492 18.38743 0.055809 0.058730 -0.068458
3.99071 1.77351 12.34881 -0.471273 0.330684 -1.738638
6.81895 3.18463 18.38743 0.055809 0.058730 -0.068458
0.38547 6.72381 12.34881 -0.471273 0.330684 -1.738638
0.70768 2.20322 18.69212 -0.064933 0.013435 -0.026777
6.53042 7.73288 12.04996 0.468444 -0.286405 0.329030
4.31292 7.15352 18.69212 -0.064933 0.013435 -0.026777
2.92519 2.78258 12.04996 0.468444 -0.286405 0.329030
3.16192 9.14739 19.50089 0.000391 -0.125816 0.011018
4.03060 0.75340 11.27865 0.006584 0.430294 0.532233
6.76715 4.19710 19.50089 0.000391 -0.125816 0.011018
0.42537 5.70369 11.27865 0.006584 0.430294 0.532233
3.51231 8.79238 17.10077 -0.028025 -0.013305 0.061700
3.67347 1.12733 13.66933 -0.003087 -0.372708 1.406473
7.11754 3.84208 17.10077 -0.028025 -0.013305 0.061700
0.06823 6.07763 13.66933 -0.003087 -0.372708 1.406473
1.91542 7.41616 18.32665 0.007595 -0.011321 -0.010900
5.31508 2.45511 12.46706 0.087501 0.075703 0.468305
5.52065 2.46586 18.32665 0.007595 -0.011321 -0.010900
1.70985 7.40541 12.46706 0.087501 0.075703 0.468305
1.58847 0.70781 16.38946 0.024998 0.093933 0.527370
5.62200 9.19278 14.20054 0.059416 0.089205 0.713660
5.19370 5.65810 16.38946 0.024998 0.093933 0.527370
2.01677 4.24249 14.20054 0.059416 0.089205 0.713660
2.37590 5.00233 16.95806 -0.161918 0.049400 0.462722
4.83457 4.89826 13.63194 -0.113814 -0.016483 0.666144
5.98113 0.05203 16.95806 -0.161918 0.049400 0.462722
1.22934 9.84856 13.63194 -0.113814 -0.016483 0.666144
0.40072 7.92713 15.79183 0.271466 0.186700 1.047565
6.80975 1.97346 14.79817 0.111133 0.085100 0.969117
4.00595 2.97683 15.79183 0.271466 0.186700 1.047565
3.20452 6.92376 14.79817 0.111133 0.085100 0.969117
1.03145 0.35745 20.51175 0.020125 0.064849 0.065982
1.06618 7.68819 22.05405 -0.027945 -0.039878 -0.012606
4.63668 5.30775 20.51175 0.020125 0.064849 0.065982
4.67142 2.73789 22.05405 -0.027945 -0.039878 -0.012606
1.68885 5.22673 20.58584 -0.110175 -0.005443 0.028369
1.85911 2.56766 22.03169 0.019525 -0.033713 0.020527
5.29408 0.27643 20.58584 -0.110175 -0.005443 0.028369
5.46435 7.51795 22.03169 0.019525 -0.033713 0.020527
3.17915 5.14588 23.00752 -0.023405 0.006777 0.109878
3.18292 2.80063 19.54838 0.047342 -0.023945 -0.068276
6.78439 0.19559 23.00752 -0.023405 0.006777 0.109878
6.78816 7.75093 19.54838 0.047342 -0.023945 -0.068276
1.35905 1.22616 17.19492 0.184816 -0.159482 -0.240671
5.85142 8.67443 13.39508 0.029032 -0.258140 -0.503794
4.96429 6.17645 17.19492 0.184816 -0.159482 -0.240671
2.24618 3.72414 13.39508 0.029032 -0.258140 -0.503794
2.33469 0.09726 16.61138 -0.180822 0.187070 -0.052006
4.87578 9.80333 13.97862 -0.121330 0.137720 -0.245174
5.93992 5.04756 16.61138 -0.180822 0.187070 -0.052006
1.27055 4.85303 13.97862 -0.121330 0.137720 -0.245174
1.51617 4.51888 16.87672 0.204563 0.114279 -0.092297
5.69430 5.38171 13.71328 0.123315 0.125680 -0.277644
5.12141 9.46917 16.87672 0.204563 0.114279 -0.092297
2.08906 0.43142 13.71328 0.123315 0.125680 -0.277644
2.18513 5.81929 17.47167 -0.026116 -0.140393 -0.131436
5.02534 4.08130 13.11833 0.007430 -0.135978 -0.288254
5.79037 0.86900 17.47167 -0.026116 -0.140393 -0.131436
1.42010 9.03159 13.11833 0.007430 -0.135978 -0.288254
0.98930 7.66266 16.53308 -0.236404 0.016485 -0.543419
6.22117 2.23793 14.05692 -0.143992 0.067684 -0.619105
4.59454 2.71236 16.53308 -0.236404 0.016485 -0.543419
2.61593 7.18823 14.05692 -0.143992 0.067684 -0.619105
0.26598 7.16896 15.18459 -0.032011 -0.401162 -0.667461
6.94449 2.73163 15.40541 -0.031004 -0.195126 -0.534723
3.87121 2.21866 15.18459 -0.032011 -0.401162 -0.667461
3.33926 7.68193 15.40541 -0.031004 -0.195126 -0.534723
0.72892 0.99492 19.79001 -0.010870 -0.001852 0.025178
0.62030 7.14472 22.74585 0.092637 0.075200 -0.036383
4.33415 5.94522 19.79001 -0.010870 -0.001852 0.025178
4.22553 2.19442 22.74585 0.092637 0.075200 -0.036383
1.85267 9.81964 20.11716 0.001443 -0.027494 -0.025150
1.90898 8.01510 22.44593 -0.030739 -0.007217 0.034476
5.45790 4.86935 20.11716 0.001443 -0.027494 -0.025150
5.51422 3.06480 22.44593 -0.030739 -0.007217 0.034476
0.88890 4.88929 20.07760 0.011280 0.029083 0.032316
1.04496 2.90611 22.45879 0.003143 -0.065654 0.003500
4.49414 -0.06100 20.07760 0.011280 0.029083 0.032316
4.65019 7.85641 22.45879 0.003143 -0.065654 0.003500
1.53140 6.16265 20.81757 -0.001515 -0.013166 -0.006344
1.59258 1.75472 21.51033 -0.011403 0.040272 0.011305
5.13664 1.21236 20.81757 -0.001515 -0.013166 -0.006344
5.19782 6.70501 21.51033 -0.011403 0.040272 0.011305
2.39384 5.15187 23.59770 0.009106 -0.022053 -0.030438
2.36063 2.66683 19.01069 0.047673 0.053584 0.051214
5.99907 0.20157 23.59770 0.009106 -0.022053 -0.030438
5.96587 7.61712 19.01069 0.047673 0.053584 0.051214
0.35393 0.20075 23.60302 -0.011151 -0.017193 -0.048857
0.37908 7.70862 18.96223 -0.037120 -0.010888 0.024176
3.95916 5.15105 23.60302 -0.011151 -0.017193 -0.048857
3.98432 2.75832 18.96223 -0.037120 -0.010888 0.024176
-----------------------------------------------------------------------------------
total drift: 0.001369 0.002638 -0.002317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7417925483 eV
energy without entropy= -500.6741935185 energy(sigma->0) = -500.70799303
d Force = 0.7793335E-02[ 0.599E-02, 0.960E-02] d Energy = 0.7849883E-02-0.565E-04
d Force = 0.7493249E+01[ 0.752E+01, 0.747E+01] d Ewald = 0.7493228E+01 0.209E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007850 1 .order -0.007793 -0.009600 -0.005986
(g-gl).g = 0.330E-01 g.g = 0.364E-01 gl.gl = 0.343E-01
g(Force) = 0.364E-01 g(Stress)= 0.000E+00 ortho = 0.264E-02
gamma = 0.96162
trial = 0.24642
opt step = 0.58062 (harmonic = 0.65454) maximal distance =0.01357470
next E = -500.745993 (d E = -0.01205)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7491666E-03 (-0.3664420E+00)
number of electron 319.9999999 magnetization
augmentation part 24.3071651 magnetization
free energy = -0.495794225310E+03 energy without entropy= -0.495727244101E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2765750E-01 (-0.6446837E-02)
number of electron 319.9999999 magnetization
augmentation part 24.1951277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1243
0.1243
free energy = -0.495821882810E+03 energy without entropy= -0.495761264706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1965731E-01 (-0.7170106E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3473307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
1.1265 0.0674
free energy = -0.495802225500E+03 energy without entropy= -0.495740403257E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1679527E-02 (-0.4228417E-03)
number of electron 319.9999999 magnetization
augmentation part 24.2717984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4502
1.1417 0.0651 0.1437
free energy = -0.495800545973E+03 energy without entropy= -0.495732437534E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.7950874E-03 (-0.1855246E-02)
number of electron 319.9999999 magnetization
augmentation part 24.2742811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
1.8320 1.0165 0.0663 0.0449
free energy = -0.495801341061E+03 energy without entropy= -0.495734065205E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3801769E-03 (-0.6361096E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3375897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.1374 0.9602 0.6008 0.0659 0.0448
free energy = -0.495800960884E+03 energy without entropy= -0.495737867309E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1834328E-02 (-0.2544683E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2978034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
2.2112 0.8965 0.8965 0.5247 0.0659 0.0448
free energy = -0.495799126556E+03 energy without entropy= -0.495731650458E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2444556E-04 (-0.8391295E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2947648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
2.2714 1.2190 1.2190 0.5856 0.0659 0.0448 0.3471
free energy = -0.495799151001E+03 energy without entropy= -0.495731393636E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.8638053E-05 (-0.2085283E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2947648 magnetization
free energy = -0.495799142363E+03 energy without entropy= -0.495731516803E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5875 2 -41.5875 3 -44.6277 4 -44.6277 5-100.0305
6 -96.3115 7-100.0305 8 -96.3116 9 -79.7712 10 -76.1089
11 -79.7712 12 -76.1091 13 -79.8016 14 -75.9550 15 -79.8016
16 -75.9550 17 -79.4800 18 -76.5014 19 -79.4800 20 -76.5014
21 -79.6423 22 -76.3431 23 -79.6423 24 -76.3430 25 -78.8490
26 -76.9908 27 -78.8490 28 -76.9908 29 -78.8969 30 -76.6576
31 -78.8969 32 -76.6576 33 -78.3833 34 -77.7485 35 -78.3832
36 -77.7486 37 -80.5247 38 -81.7821 39 -80.5247 40 -81.7821
41 -80.3648 42 -81.0415 43 -80.3648 44 -81.0415 45 -81.6203
46 -80.0895 47 -81.6203 48 -80.0895 49 -42.6905 50 -40.2577
51 -42.6905 52 -40.2577 53 -42.4285 54 -40.3822 55 -42.4285
56 -40.3822 57 -42.4074 58 -40.0532 59 -42.4074 60 -40.0532
61 -42.6868 62 -40.1429 63 -42.6868 64 -40.1429 65 -42.3764
66 -40.9507 67 -42.3763 68 -40.9507 69 -41.5958 70 -41.7155
71 -41.5958 72 -41.7156 73 -43.5556 74 -45.2514 75 -43.5556
76 -45.2514 77 -43.4785 78 -45.2269 79 -43.4785 80 -45.2269
81 -43.3475 82 -44.8281 83 -43.3475 84 -44.8281 85 -44.1869
86 -44.0866 87 -44.1869 88 -44.0866 89 -45.2196 90 -43.4664
91 -45.2196 92 -43.4664 93 -45.2385 94 -43.3959 95 -45.2385
96 -43.3959
E-fermi : -2.2271 XC(G=0): -4.4460 alpha+bet : -3.1374
Fermi energy: -2.2271349520
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4445 2.00000
2 -28.4328 2.00000
3 -26.3966 2.00000
4 -26.3590 2.00000
5 -26.2040 2.00000
6 -26.1750 2.00000
7 -25.6535 2.00000
8 -25.6488 2.00000
9 -25.2107 2.00000
10 -25.1223 2.00000
11 -24.9633 2.00000
12 -24.9423 2.00000
13 -24.8188 2.00000
14 -24.8075 2.00000
15 -24.7337 2.00000
16 -24.7189 2.00000
17 -24.3204 2.00000
18 -24.3008 2.00000
19 -24.2612 2.00000
20 -24.2161 2.00000
21 -24.1624 2.00000
22 -24.0942 2.00000
23 -23.5839 2.00000
24 -23.5163 2.00000
25 -23.4867 2.00000
26 -23.4690 2.00000
27 -23.0163 2.00000
28 -23.0033 2.00000
29 -22.3719 2.00000
30 -22.3657 2.00000
31 -21.7004 2.00000
32 -21.6384 2.00000
33 -21.4020 2.00000
34 -21.3287 2.00000
35 -20.8010 2.00000
36 -20.6902 2.00000
37 -20.5703 2.00000
38 -20.5660 2.00000
39 -20.3663 2.00000
40 -20.3582 2.00000
41 -14.6869 2.00000
42 -14.3802 2.00000
43 -14.2109 2.00000
44 -14.1951 2.00000
45 -14.0508 2.00000
46 -14.0332 2.00000
47 -13.5332 2.00000
48 -13.5128 2.00000
49 -13.3358 2.00000
50 -13.2376 2.00000
51 -13.2217 2.00000
52 -13.1261 2.00000
53 -12.8766 2.00000
54 -12.7660 2.00000
55 -12.2126 2.00000
56 -12.0530 2.00000
57 -11.8350 2.00000
58 -11.7501 2.00000
59 -11.7044 2.00000
60 -11.6449 2.00000
61 -11.5250 2.00000
62 -11.4523 2.00000
63 -11.3935 2.00000
64 -11.3661 2.00000
65 -11.1763 2.00000
66 -11.0820 2.00000
67 -11.0021 2.00000
68 -10.8557 2.00000
69 -10.8374 2.00000
70 -10.6831 2.00000
71 -10.6154 2.00000
72 -10.5580 2.00000
73 -10.4390 2.00000
74 -10.4281 2.00000
75 -10.3405 2.00000
76 -10.2387 2.00000
77 -10.1876 2.00000
78 -10.0023 2.00000
79 -9.9595 2.00000
80 -9.8575 2.00000
81 -9.7299 2.00000
82 -9.6378 2.00000
83 -9.4989 2.00000
84 -9.4740 2.00000
85 -9.4152 2.00000
86 -9.0939 2.00000
87 -9.0844 2.00000
88 -9.0297 2.00000
89 -8.8820 2.00000
90 -8.8487 2.00000
91 -8.8199 2.00000
92 -8.4247 2.00000
93 -8.3585 2.00000
94 -8.3189 2.00000
95 -8.3013 2.00000
96 -8.2135 2.00000
97 -8.2040 2.00000
98 -8.1289 2.00000
99 -8.0966 2.00000
100 -8.0734 2.00000
101 -8.0157 2.00000
102 -8.0096 2.00000
103 -7.9894 2.00000
104 -7.9281 2.00000
105 -7.8294 2.00000
106 -7.8156 2.00000
107 -7.8049 2.00000
108 -7.8017 2.00000
109 -7.7589 2.00000
110 -7.6707 2.00000
111 -7.5727 2.00000
112 -7.4631 2.00000
113 -7.4247 2.00000
114 -7.3349 2.00000
115 -7.3160 2.00000
116 -7.2696 2.00000
117 -7.2516 2.00000
118 -7.2214 2.00000
119 -7.1593 2.00000
120 -7.0677 2.00000
121 -7.0306 2.00000
122 -6.9761 2.00000
123 -6.5929 2.00000
124 -6.4709 2.00000
125 -6.3389 2.00000
126 -6.2381 2.00000
127 -6.1541 2.00000
128 -6.0904 2.00000
129 -6.0249 2.00000
130 -6.0215 2.00000
131 -5.9420 2.00000
132 -5.9420 2.00000
133 -5.8861 2.00000
134 -5.8687 2.00000
135 -5.7696 2.00000
136 -5.7386 2.00000
137 -5.3826 2.00000
138 -5.1569 2.00000
139 -4.7488 2.00000
140 -4.7263 2.00000
141 -4.6927 2.00000
142 -4.6303 2.00000
143 -4.4987 2.00000
144 -4.4532 2.00000
145 -4.3405 2.00000
146 -4.2641 2.00000
147 -4.1033 2.00000
148 -4.0825 2.00000
149 -4.0768 2.00000
150 -4.0711 2.00000
151 -3.9559 2.00000
152 -3.8872 2.00000
153 -3.5825 2.00000
154 -3.5731 2.00000
155 -2.6293 2.00000
156 -2.5686 2.00000
157 -2.5111 2.00000
158 -2.3334 1.99736
159 -2.3071 1.97629
160 -2.2443 1.37326
161 -2.2417 1.31866
162 -1.3835 0.00000
163 -1.0601 0.00000
164 -0.2944 0.00000
165 0.1618 0.00000
166 0.4634 0.00000
167 0.7066 0.00000
168 1.0097 0.00000
169 1.3050 0.00000
170 1.4476 0.00000
171 1.5825 0.00000
172 1.7942 0.00000
173 1.9602 0.00000
174 2.0255 0.00000
175 2.0593 0.00000
176 2.2908 0.00000
177 2.4864 0.00000
178 2.5340 0.00000
179 2.6691 0.00000
180 2.7393 0.00000
181 2.7661 0.00000
182 2.8121 0.00000
183 2.9136 0.00000
184 3.0671 0.00000
185 3.2267 0.00000
186 3.2564 0.00000
187 3.4688 0.00000
188 3.5590 0.00000
189 3.6261 0.00000
190 3.6451 0.00000
191 3.7671 0.00000
192 3.8043 0.00000
193 3.8371 0.00000
194 3.8842 0.00000
195 3.9676 0.00000
196 4.0297 0.00000
197 4.0960 0.00000
198 4.1028 0.00000
199 4.2694 0.00000
200 4.3219 0.00000
201 4.4054 0.00000
202 4.4751 0.00000
203 4.4865 0.00000
204 4.6014 0.00000
205 4.6068 0.00000
206 4.7530 0.00000
207 4.8513 0.00000
208 4.8608 0.00000
209 5.0157 0.00000
210 5.0844 0.00000
211 5.1088 0.00000
212 5.1435 0.00000
213 5.1909 0.00000
214 5.2277 0.00000
215 5.3727 0.00000
216 5.4122 0.00000
217 5.5008 0.00000
218 5.5224 0.00000
219 5.6022 0.00000
220 5.6239 0.00000
221 5.6314 0.00000
222 5.7915 0.00000
223 5.8264 0.00000
224 5.8433 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4397 2.00000
2 -28.4339 2.00000
3 -26.3864 2.00000
4 -26.3675 2.00000
5 -26.1970 2.00000
6 -26.1824 2.00000
7 -25.6541 2.00000
8 -25.6517 2.00000
9 -25.1691 2.00000
10 -25.1143 2.00000
11 -25.0083 2.00000
12 -24.9953 2.00000
13 -24.8158 2.00000
14 -24.8102 2.00000
15 -24.7661 2.00000
16 -24.7599 2.00000
17 -24.3062 2.00000
18 -24.2974 2.00000
19 -24.2230 2.00000
20 -24.1889 2.00000
21 -24.1139 2.00000
22 -24.0765 2.00000
23 -23.6100 2.00000
24 -23.5813 2.00000
25 -23.4447 2.00000
26 -23.4293 2.00000
27 -23.0137 2.00000
28 -23.0072 2.00000
29 -22.3720 2.00000
30 -22.3689 2.00000
31 -21.6748 2.00000
32 -21.6423 2.00000
33 -21.3997 2.00000
34 -21.3664 2.00000
35 -20.7703 2.00000
36 -20.7187 2.00000
37 -20.5618 2.00000
38 -20.5577 2.00000
39 -20.3655 2.00000
40 -20.3614 2.00000
41 -14.7289 2.00000
42 -14.6099 2.00000
43 -14.1987 2.00000
44 -14.1896 2.00000
45 -14.0403 2.00000
46 -14.0333 2.00000
47 -13.5339 2.00000
48 -13.5225 2.00000
49 -13.3428 2.00000
50 -13.2614 2.00000
51 -13.2177 2.00000
52 -13.0560 2.00000
53 -12.8531 2.00000
54 -12.6072 2.00000
55 -12.2011 2.00000
56 -12.1718 2.00000
57 -11.7802 2.00000
58 -11.7391 2.00000
59 -11.6273 2.00000
60 -11.5852 2.00000
61 -11.5297 2.00000
62 -11.4747 2.00000
63 -11.2628 2.00000
64 -11.2386 2.00000
65 -11.1243 2.00000
66 -11.1213 2.00000
67 -10.9601 2.00000
68 -10.9217 2.00000
69 -10.8911 2.00000
70 -10.8163 2.00000
71 -10.5415 2.00000
72 -10.5304 2.00000
73 -10.4665 2.00000
74 -10.4658 2.00000
75 -10.2952 2.00000
76 -10.2158 2.00000
77 -10.2061 2.00000
78 -10.1307 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: 1289840
Edisp (eV): -4.94733
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76910.62254 76868.37074-83210.54114 -256.84777 1003.94497 387.65367
Hartree 81723.50133 81933.68095-75897.54357 -144.59771 472.30486 198.46154
E(xc) -1468.06759 -1470.19988 -1470.74299 -0.75854 3.06650 0.89099
Local ************************154828.61026 370.54090 -1330.99127 -532.05598
n-local -844.88435 -845.01213 -848.42062 1.25432 4.42640 1.32286
augment 207.21794 213.96910 214.96965 2.15919 -9.90763 -3.77876
Kinetic 6063.98851 6160.14023 6175.15955 28.69376 -145.25910 -52.80505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.67983 -6.95212 -6.22580 0.01722 0.15659 0.04897
-------------------------------------------------------------------------------------
Total 1.32985 0.15956 -1.99601 0.46140 -2.25868 -0.26177
in kB 1.14793 0.13773 -1.72296 0.39828 -1.94970 -0.22596
external pressure = -0.15 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
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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-----------------------------------------------------------------------------------------------
0.562E+02 -.160E+02 -.127E+03 -.924E-12 -.280E-13 0.137E-11 -.562E+02 0.161E+02 0.129E+03 -.881E-02 -.156E-01 -.168E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.074982 -0.026504 -1.353904
3.60523 4.95029 15.29500 -0.074982 -0.026504 -1.353904
6.76684 8.95484 21.15719 0.038879 0.054656 0.000727
3.16161 4.00455 21.15719 0.038879 0.054656 0.000727
3.21363 8.13607 18.38756 0.015270 -0.112661 0.082107
3.99071 1.77351 12.34881 -0.471436 0.331779 -1.736797
6.81886 3.18577 18.38756 0.015270 -0.112661 0.082107
0.38547 6.72381 12.34881 -0.471436 0.331779 -1.736797
0.70787 2.20467 18.69374 -0.024979 0.010648 -0.072822
6.53042 7.73288 12.04996 0.464523 -0.282117 0.327177
4.31311 7.15496 18.69374 -0.024979 0.010648 -0.072822
2.92519 2.78258 12.04996 0.464523 -0.282117 0.327177
3.15970 9.13922 19.50638 -0.004009 -0.009469 0.058022
4.03060 0.75340 11.27865 0.007129 0.424621 0.524861
6.76494 4.18893 19.50638 -0.004009 -0.009469 0.058022
0.42537 5.70369 11.27865 0.007129 0.424621 0.524861
3.50971 8.79515 17.10427 -0.007984 0.026122 -0.019389
3.67347 1.12733 13.66933 -0.003171 -0.374484 1.412496
7.11495 3.84485 17.10427 -0.007984 0.026122 -0.019389
0.06823 6.07763 13.66933 -0.003171 -0.374484 1.412496
1.91779 7.41219 18.33196 -0.007234 0.000679 -0.070940
5.31508 2.45511 12.46706 0.092327 0.077500 0.469186
5.52302 2.46190 18.33196 -0.007234 0.000679 -0.070940
1.70985 7.40541 12.46706 0.092327 0.077500 0.469186
1.58847 0.70781 16.38946 0.023345 0.093825 0.525210
5.62200 9.19278 14.20054 0.059118 0.089355 0.716833
5.19370 5.65810 16.38946 0.023345 0.093825 0.525210
2.01677 4.24249 14.20054 0.059118 0.089355 0.716833
2.37590 5.00233 16.95806 -0.170651 0.039754 0.456612
4.83457 4.89826 13.63194 -0.114550 -0.016257 0.668102
5.98113 0.05203 16.95806 -0.170651 0.039754 0.456612
1.22934 9.84856 13.63194 -0.114550 -0.016257 0.668102
0.40072 7.92713 15.79183 0.274469 0.188488 1.050499
6.80975 1.97346 14.79817 0.113890 0.088112 0.976493
4.00595 2.97683 15.79183 0.274469 0.188488 1.050499
3.20452 6.92376 14.79817 0.113890 0.088112 0.976493
1.02945 0.36256 20.51504 0.084892 0.014208 0.029960
1.06449 7.69282 22.05319 0.065214 0.003281 -0.013368
4.63468 5.31285 20.51504 0.084892 0.014208 0.029960
4.66973 2.74253 22.05319 0.065214 0.003281 -0.013368
1.68555 5.22695 20.58807 -0.060804 -0.021183 0.058622
1.86481 2.56577 22.02852 -0.013840 -0.000411 0.059146
5.29078 0.27666 20.58807 -0.060804 -0.021183 0.058622
5.47005 7.51607 22.02852 -0.013840 -0.000411 0.059146
3.17832 5.14618 23.00957 -0.028004 0.005191 0.031141
3.18414 2.80139 19.54737 -0.036609 0.004090 0.034153
6.78356 0.19588 23.00957 -0.028004 0.005191 0.031141
6.78937 7.75168 19.54737 -0.036609 0.004090 0.034153
1.35905 1.22616 17.19492 0.185073 -0.157085 -0.235692
5.85142 8.67443 13.39508 0.029578 -0.259337 -0.505357
4.96429 6.17645 17.19492 0.185073 -0.157085 -0.235692
2.24618 3.72414 13.39508 0.029578 -0.259337 -0.505357
2.33469 0.09726 16.61138 -0.187391 0.194250 -0.052693
4.87578 9.80333 13.97862 -0.122330 0.139065 -0.246340
5.93992 5.04756 16.61138 -0.187391 0.194250 -0.052693
1.27055 4.85303 13.97862 -0.122330 0.139065 -0.246340
1.51617 4.51888 16.87672 0.217712 0.121937 -0.093029
5.69430 5.38171 13.71328 0.124262 0.126346 -0.278402
5.12141 9.46917 16.87672 0.217712 0.121937 -0.093029
2.08906 0.43142 13.71328 0.124262 0.126346 -0.278402
2.18513 5.81929 17.47167 -0.026781 -0.133792 -0.124383
5.02534 4.08130 13.11833 0.007185 -0.136401 -0.289220
5.79037 0.86900 17.47167 -0.026781 -0.133792 -0.124383
1.42010 9.03159 13.11833 0.007185 -0.136401 -0.289220
0.98930 7.66266 16.53308 -0.239089 0.014155 -0.541436
6.22117 2.23793 14.05692 -0.146437 0.069267 -0.622334
4.59454 2.71236 16.53308 -0.239089 0.014155 -0.541436
2.61593 7.18823 14.05692 -0.146437 0.069267 -0.622334
0.26598 7.16896 15.18459 -0.031816 -0.402815 -0.669421
6.94449 2.73163 15.40541 -0.032092 -0.197914 -0.541881
3.87121 2.21866 15.18459 -0.031816 -0.402815 -0.669421
3.33926 7.68193 15.40541 -0.032092 -0.197914 -0.541881
0.72752 0.99696 19.79038 -0.012284 0.016554 0.019956
0.61938 7.15253 22.74553 0.043347 0.025113 0.002782
4.33276 5.94726 19.79038 -0.012284 0.016554 0.019956
4.22462 2.20224 22.74553 0.043347 0.025113 0.002782
1.84972 9.81956 20.11998 -0.036306 0.001362 -0.004224
1.90945 8.01476 22.44717 -0.057845 -0.007333 0.001944
5.45496 4.86927 20.11998 -0.036306 0.001362 -0.004224
5.51468 3.06447 22.44717 -0.057845 -0.007333 0.001944
0.88589 4.88386 20.08507 -0.019768 0.047341 0.012099
1.04977 2.90159 22.45689 0.019562 -0.058553 0.006455
4.49112 -0.06644 20.08507 -0.019768 0.047341 0.012099
4.65501 7.85189 22.45689 0.019562 -0.058553 0.006455
1.53213 6.16472 20.81456 -0.022374 -0.018930 -0.019091
1.59616 1.75303 21.50927 -0.003975 0.013612 -0.018013
5.13736 1.21443 20.81456 -0.022374 -0.018930 -0.019091
5.20140 6.70333 21.50927 -0.003975 0.013612 -0.018013
2.39415 5.14710 23.59918 -0.029690 -0.019459 0.008569
2.35913 2.66770 19.01321 0.070025 0.051617 0.034874
5.99939 0.19681 23.59918 -0.029690 -0.019459 0.008569
5.96437 7.61800 19.01321 0.070025 0.051617 0.034874
0.35384 0.19918 23.60190 0.031029 -0.015155 -0.004575
0.38014 7.70930 18.96522 0.019598 -0.023070 -0.054717
3.95907 5.14947 23.60190 0.031029 -0.015155 -0.004575
3.98537 2.75901 18.96522 0.019598 -0.023070 -0.054717
-----------------------------------------------------------------------------------
total drift: 0.001198 0.003326 -0.000076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7464699698 eV
energy without entropy= -500.6788444094 energy(sigma->0) = -500.71265719
d Force = 0.4651618E-02[ 0.118E-02, 0.812E-02] d Energy = 0.4677422E-02-0.258E-04
d Force = 0.1023467E+02[ 0.103E+02, 0.102E+02] d Ewald = 0.1023462E+02 0.530E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1487345E-03 (-0.1070625E-01)
number of electron 320.0000000 magnetization
augmentation part 24.2979235 magnetization
free energy = -0.495799002267E+03 energy without entropy= -0.495731398867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4095117E-03 (-0.1912232E-03)
number of electron 320.0000000 magnetization
augmentation part 24.3129520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1375
0.1375
free energy = -0.495799411779E+03 energy without entropy= -0.495733031081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3960178E-04 (-0.1242296E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2852063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5793
1.1094 0.0492
free energy = -0.495799372177E+03 energy without entropy= -0.495731177639E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2117873E-03 (-0.3649370E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2978568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
1.2302 0.7274 0.0494
free energy = -0.495799160390E+03 energy without entropy= -0.495731581372E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2391034E-03 (-0.1381287E-03)
number of electron 320.0000000 magnetization
augmentation part 24.2986550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
2.0792 1.0041 0.0495 0.0468
free energy = -0.495799399493E+03 energy without entropy= -0.495732068551E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2401347E-03 (-0.1024130E-03)
number of electron 320.0000000 magnetization
augmentation part 24.2983491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.1371 0.9998 0.4394 0.0494 0.0468
free energy = -0.495799159358E+03 energy without entropy= -0.495731609948E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1067674E-05 (-0.1006257E-05)
number of electron 320.0000000 magnetization
augmentation part 24.2983491 magnetization
free energy = -0.495799160426E+03 energy without entropy= -0.495731634693E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5886 2 -41.5886 3 -44.6272 4 -44.6272 5-100.0299
6 -96.3115 7-100.0299 8 -96.3116 9 -79.7686 10 -76.1092
11 -79.7686 12 -76.1093 13 -79.8014 14 -75.9547 15 -79.8014
16 -75.9546 17 -79.4862 18 -76.5021 19 -79.4862 20 -76.5022
21 -79.6393 22 -76.3431 23 -79.6393 24 -76.3430 25 -78.8504
26 -76.9915 27 -78.8504 28 -76.9915 29 -78.8979 30 -76.6580
31 -78.8979 32 -76.6580 33 -78.3845 34 -77.7506 35 -78.3845
36 -77.7506 37 -80.5258 38 -81.7817 39 -80.5258 40 -81.7817
41 -80.3651 42 -81.0399 43 -80.3651 44 -81.0399 45 -81.6213
46 -80.0876 47 -81.6213 48 -80.0876 49 -42.6915 50 -40.2582
51 -42.6915 52 -40.2582 53 -42.4304 54 -40.3829 55 -42.4304
56 -40.3829 57 -42.4095 58 -40.0536 59 -42.4095 60 -40.0536
61 -42.6870 62 -40.1432 63 -42.6870 64 -40.1432 65 -42.3775
66 -40.9521 67 -42.3775 68 -40.9521 69 -41.5967 70 -41.7182
71 -41.5966 72 -41.7182 73 -43.5565 74 -45.2545 75 -43.5565
76 -45.2545 77 -43.4776 78 -45.2244 79 -43.4776 80 -45.2244
81 -43.3494 82 -44.8261 83 -43.3494 84 -44.8261 85 -44.1871
86 -44.0865 87 -44.1871 88 -44.0865 89 -45.2233 90 -43.4635
91 -45.2233 92 -43.4635 93 -45.2421 94 -43.3989 95 -45.2421
96 -43.3989
E-fermi : -2.2268 XC(G=0): -4.4420 alpha+bet : -3.1374
Fermi energy: -2.2267742799
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4474 2.00000
2 -28.4357 2.00000
3 -26.3979 2.00000
4 -26.3600 2.00000
5 -26.2067 2.00000
6 -26.1775 2.00000
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52 -13.1278 2.00000
53 -12.8778 2.00000
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55 -12.2145 2.00000
56 -12.0535 2.00000
57 -11.8355 2.00000
58 -11.7515 2.00000
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60 -11.6450 2.00000
61 -11.5256 2.00000
62 -11.4527 2.00000
63 -11.3949 2.00000
64 -11.3671 2.00000
65 -11.1775 2.00000
66 -11.0833 2.00000
67 -11.0031 2.00000
68 -10.8562 2.00000
69 -10.8387 2.00000
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100 -8.0738 2.00000
101 -8.0163 2.00000
102 -8.0102 2.00000
103 -7.9901 2.00000
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107 -7.8047 2.00000
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111 -7.5734 2.00000
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138 -5.1581 2.00000
139 -4.7492 2.00000
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148 -4.0824 2.00000
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150 -4.0712 2.00000
151 -3.9565 2.00000
152 -3.8880 2.00000
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154 -3.5737 2.00000
155 -2.6285 2.00000
156 -2.5687 2.00000
157 -2.5113 2.00000
158 -2.3333 1.99742
159 -2.3070 1.97672
160 -2.2441 1.37605
161 -2.2415 1.32220
162 -1.3833 0.00000
163 -1.0585 0.00000
164 -0.2938 0.00000
165 0.1624 0.00000
166 0.4641 0.00000
167 0.7066 0.00000
168 1.0120 0.00000
169 1.3050 0.00000
170 1.4486 0.00000
171 1.5827 0.00000
172 1.7947 0.00000
173 1.9630 0.00000
174 2.0261 0.00000
175 2.0589 0.00000
176 2.2920 0.00000
177 2.4868 0.00000
178 2.5340 0.00000
179 2.6704 0.00000
180 2.7394 0.00000
181 2.7656 0.00000
182 2.8111 0.00000
183 2.9128 0.00000
184 3.0708 0.00000
185 3.2301 0.00000
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187 3.4698 0.00000
188 3.5594 0.00000
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190 3.6465 0.00000
191 3.7676 0.00000
192 3.8050 0.00000
193 3.8395 0.00000
194 3.8844 0.00000
195 3.9704 0.00000
196 4.0296 0.00000
197 4.0988 0.00000
198 4.1064 0.00000
199 4.2683 0.00000
200 4.3226 0.00000
201 4.4051 0.00000
202 4.4789 0.00000
203 4.4861 0.00000
204 4.6028 0.00000
205 4.6088 0.00000
206 4.7540 0.00000
207 4.8572 0.00000
208 4.8612 0.00000
209 5.0171 0.00000
210 5.0846 0.00000
211 5.1100 0.00000
212 5.1436 0.00000
213 5.1916 0.00000
214 5.2321 0.00000
215 5.3744 0.00000
216 5.4148 0.00000
217 5.5008 0.00000
218 5.5287 0.00000
219 5.6017 0.00000
220 5.6226 0.00000
221 5.6332 0.00000
222 5.7911 0.00000
223 5.8296 0.00000
224 5.8445 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4426 2.00000
2 -28.4368 2.00000
3 -26.3876 2.00000
4 -26.3686 2.00000
5 -26.1996 2.00000
6 -26.1849 2.00000
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10 -25.1145 2.00000
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13 -24.8158 2.00000
14 -24.8101 2.00000
15 -24.7649 2.00000
16 -24.7591 2.00000
17 -24.3127 2.00000
18 -24.3032 2.00000
19 -24.2221 2.00000
20 -24.1890 2.00000
21 -24.1127 2.00000
22 -24.0755 2.00000
23 -23.6112 2.00000
24 -23.5825 2.00000
25 -23.4462 2.00000
26 -23.4309 2.00000
27 -23.0148 2.00000
28 -23.0084 2.00000
29 -22.3739 2.00000
30 -22.3709 2.00000
31 -21.6755 2.00000
32 -21.6430 2.00000
33 -21.4002 2.00000
34 -21.3668 2.00000
35 -20.7706 2.00000
36 -20.7190 2.00000
37 -20.5618 2.00000
38 -20.5576 2.00000
39 -20.3653 2.00000
40 -20.3612 2.00000
41 -14.7282 2.00000
42 -14.6090 2.00000
43 -14.1971 2.00000
44 -14.1876 2.00000
45 -14.0435 2.00000
46 -14.0370 2.00000
47 -13.5328 2.00000
48 -13.5206 2.00000
49 -13.3431 2.00000
50 -13.2628 2.00000
51 -13.2188 2.00000
52 -13.0570 2.00000
53 -12.8547 2.00000
54 -12.6089 2.00000
55 -12.2030 2.00000
56 -12.1726 2.00000
57 -11.7808 2.00000
58 -11.7399 2.00000
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60 -11.5857 2.00000
61 -11.5299 2.00000
62 -11.4752 2.00000
63 -11.2632 2.00000
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67 -10.9612 2.00000
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100 -8.0755 2.00000
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152 -3.8384 2.00000
153 -3.5916 2.00000
154 -3.5854 2.00000
155 -2.5548 2.00000
156 -2.5262 2.00000
157 -2.3228 1.99341
158 -2.3104 1.98195
159 -2.2503 1.49463
160 -2.2486 1.46244
161 -2.2446 1.38654
162 -1.3940 0.00000
163 -0.9151 0.00000
164 -0.4309 0.00000
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166 0.2709 0.00000
167 0.4103 0.00000
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183 3.0585 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.4416 2.00000
2 -28.4416 2.00000
3 -26.3804 2.00000
4 -26.3804 2.00000
5 -26.1908 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: 1289820
Edisp (eV): -4.94742
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76908.15954 76865.84475-83207.30853 -256.20923 1002.99667 387.46004
Hartree 81722.13187 81932.26258-75895.31592 -144.41133 472.07368 198.49571
E(xc) -1468.08388 -1470.21576 -1470.75878 -0.75738 3.06473 0.89112
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n-local -844.95898 -845.06694 -848.44310 1.26156 4.40650 1.30946
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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-------------------------------------------------------------------------------------
Total 1.51523 0.34384 -1.82488 0.49266 -2.29299 -0.29720
in kB 1.30795 0.29680 -1.57524 0.42527 -1.97932 -0.25655
external pressure = 0.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-.680E+02 -.365E+01 -.229E+03 0.746E+02 0.373E+01 0.234E+03 -.659E+01 -.768E-01 -.477E+01 -.158E-03 -.901E-04 -.978E-05
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-----------------------------------------------------------------------------------------------
0.562E+02 -.159E+02 -.129E+03 -.412E-12 -.438E-12 0.495E-11 -.562E+02 0.159E+02 0.129E+03 0.162E-01 0.671E-02 0.377E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.074979 -0.026892 -1.354256
3.60523 4.95029 15.29500 -0.074979 -0.026892 -1.354256
6.76710 8.95557 21.15731 0.035224 0.050812 -0.003058
3.16187 4.00527 21.15731 0.035224 0.050812 -0.003058
3.21361 8.13627 18.38759 0.008132 -0.142211 0.108704
3.99071 1.77351 12.34881 -0.473685 0.331234 -1.745422
6.81885 3.18597 18.38759 0.008132 -0.142211 0.108704
0.38547 6.72381 12.34881 -0.473685 0.331234 -1.745422
0.70791 2.20492 18.69402 -0.018256 0.010186 -0.081004
6.53042 7.73288 12.04996 0.467841 -0.285196 0.330779
4.31314 7.15521 18.69402 -0.018256 0.010186 -0.081004
2.92519 2.78258 12.04996 0.467841 -0.285196 0.330779
3.15933 9.13783 19.50732 -0.004812 0.010298 0.065823
4.03060 0.75340 11.27865 0.007639 0.429377 0.531998
6.76456 4.18753 19.50732 -0.004812 0.010298 0.065823
0.42537 5.70369 11.27865 0.007639 0.429377 0.531998
3.50927 8.79562 17.10486 -0.004623 0.032855 -0.033278
3.67347 1.12733 13.66933 -0.003144 -0.374655 1.413381
7.11450 3.84533 17.10486 -0.004623 0.032855 -0.033278
0.06823 6.07763 13.66933 -0.003144 -0.374655 1.413381
1.91819 7.41152 18.33287 -0.009609 0.002940 -0.081563
5.31508 2.45511 12.46706 0.091353 0.077089 0.471129
5.52343 2.46122 18.33287 -0.009609 0.002940 -0.081563
1.70985 7.40541 12.46706 0.091353 0.077089 0.471129
1.58847 0.70781 16.38946 0.023010 0.093815 0.524945
5.62200 9.19278 14.20054 0.058914 0.089474 0.717402
5.19370 5.65810 16.38946 0.023010 0.093815 0.524945
2.01677 4.24249 14.20054 0.058914 0.089474 0.717402
2.37590 5.00233 16.95806 -0.172112 0.038361 0.455455
4.83457 4.89826 13.63194 -0.114630 -0.015977 0.668619
5.98113 0.05203 16.95806 -0.172112 0.038361 0.455455
1.22934 9.84856 13.63194 -0.114630 -0.015977 0.668619
0.40072 7.92713 15.79183 0.274930 0.188806 1.050867
6.80975 1.97346 14.79817 0.114307 0.088658 0.977693
4.00595 2.97683 15.79183 0.274930 0.188806 1.050867
3.20452 6.92376 14.79817 0.114307 0.088658 0.977693
1.02911 0.36343 20.51560 0.095617 0.005488 0.024066
1.06420 7.69362 22.05304 0.082185 0.011163 -0.012661
4.63434 5.31372 20.51560 0.095617 0.005488 0.024066
4.66944 2.74332 22.05304 0.082185 0.011163 -0.012661
1.68499 5.22699 20.58845 -0.052655 -0.023701 0.064109
1.86578 2.56545 22.02798 -0.019338 0.005448 0.066079
5.29022 0.27670 20.58845 -0.052655 -0.023701 0.064109
5.47102 7.51575 22.02798 -0.019338 0.005448 0.066079
3.17818 5.14623 23.00991 -0.029297 0.005055 0.018632
3.18435 2.80152 19.54720 -0.050703 0.008924 0.051768
6.78342 0.19593 23.00991 -0.029297 0.005055 0.018632
6.78958 7.75181 19.54720 -0.050703 0.008924 0.051768
1.35905 1.22616 17.19492 0.185099 -0.156672 -0.234817
5.85142 8.67443 13.39508 0.030168 -0.259800 -0.506205
4.96429 6.17645 17.19492 0.185099 -0.156672 -0.234817
2.24618 3.72414 13.39508 0.030168 -0.259800 -0.506205
2.33469 0.09726 16.61138 -0.188541 0.195489 -0.052797
4.87578 9.80333 13.97862 -0.122524 0.139291 -0.246551
5.93992 5.04756 16.61138 -0.188541 0.195489 -0.052797
1.27055 4.85303 13.97862 -0.122524 0.139291 -0.246551
1.51617 4.51888 16.87672 0.219921 0.123223 -0.093117
5.69430 5.38171 13.71328 0.124297 0.126408 -0.278572
5.12141 9.46917 16.87672 0.219921 0.123223 -0.093117
2.08906 0.43142 13.71328 0.124297 0.126408 -0.278572
2.18513 5.81929 17.47167 -0.026915 -0.132649 -0.123116
5.02534 4.08130 13.11833 0.007176 -0.137063 -0.289562
5.79037 0.86900 17.47167 -0.026915 -0.132649 -0.123116
1.42010 9.03159 13.11833 0.007176 -0.137063 -0.289562
0.98930 7.66266 16.53308 -0.239581 0.013757 -0.540988
6.22117 2.23793 14.05692 -0.147005 0.069554 -0.623161
4.59454 2.71236 16.53308 -0.239581 0.013757 -0.540988
2.61593 7.18823 14.05692 -0.147005 0.069554 -0.623161
0.26598 7.16896 15.18459 -0.031824 -0.403076 -0.669793
6.94449 2.73163 15.40541 -0.032303 -0.198343 -0.543029
3.87121 2.21866 15.18459 -0.031824 -0.403076 -0.669793
3.33926 7.68193 15.40541 -0.032303 -0.198343 -0.543029
0.72728 0.99731 19.79045 -0.012574 0.019703 0.018977
0.61923 7.15387 22.74548 0.035007 0.017664 0.008300
4.33252 5.94761 19.79045 -0.012574 0.019703 0.018977
4.22446 2.20357 22.74548 0.035007 0.017664 0.008300
1.84922 9.81955 20.12046 -0.042577 0.006249 -0.000862
1.90953 8.01471 22.44739 -0.064816 -0.008337 -0.005108
5.45445 4.86925 20.12046 -0.042577 0.006249 -0.000862
5.51476 3.06441 22.44739 -0.064816 -0.008337 -0.005108
0.88537 4.88293 20.08634 -0.024965 0.050514 0.008711
1.05059 2.90082 22.45656 0.023836 -0.058148 0.005970
4.49061 -0.06736 20.08634 -0.024965 0.050514 0.008711
4.65583 7.85111 22.45656 0.023836 -0.058148 0.005970
1.53225 6.16508 20.81405 -0.025970 -0.020087 -0.021503
1.59677 1.75275 21.50909 -0.002910 0.008871 -0.023450
5.13748 1.21478 20.81405 -0.025970 -0.020087 -0.021503
5.20201 6.70304 21.50909 -0.002910 0.008871 -0.023450
2.39421 5.14629 23.59943 -0.034267 -0.019285 0.014244
2.35888 2.66785 19.01364 0.073857 0.051295 0.032173
5.99944 0.19599 23.59943 -0.034267 -0.019285 0.014244
5.96411 7.61815 19.01364 0.073857 0.051295 0.032173
0.35382 0.19891 23.60170 0.036757 -0.014751 0.002183
0.38032 7.70942 18.96573 0.029347 -0.025158 -0.068136
3.95906 5.14920 23.60170 0.036757 -0.014751 0.002183
3.98555 2.75912 18.96573 0.029347 -0.025158 -0.068136
-----------------------------------------------------------------------------------
total drift: 0.003545 0.002472 -0.000746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7465785390 eV
energy without entropy= -500.6790528063 energy(sigma->0) = -500.71281567
d Force = 0.1047762E-03[ 0.726E-05, 0.202E-03] d Energy = 0.1085692E-03-0.379E-05
d Force = 0.1756390E+01[ 0.176E+01, 0.176E+01] d Ewald = 0.1756390E+01 0.285E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1525153E-02 (-0.9261733E-01)
number of electron 320.0000001 magnetization
augmentation part 24.3093450 magnetization
free energy = -0.495800684512E+03 energy without entropy= -0.495733813951E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2409582E-01 (-0.1947819E-02)
number of electron 320.0000001 magnetization
augmentation part 24.1978426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0897
0.0897
free energy = -0.495824780332E+03 energy without entropy= -0.495764276796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2261450E-01 (-0.3160114E-02)
number of electron 320.0000001 magnetization
augmentation part 24.3146417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
1.0859 0.0730
free energy = -0.495802165827E+03 energy without entropy= -0.495735715776E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5551272E-04 (-0.7117310E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2905666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5243
1.1003 0.0722 0.4003
free energy = -0.495802221340E+03 energy without entropy= -0.495734153655E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1567104E-02 (-0.8502825E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2949004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
1.8361 1.0529 0.0724 0.0467
free energy = -0.495803788444E+03 energy without entropy= -0.495737325949E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1245660E-02 (-0.3618590E-03)
number of electron 320.0000001 magnetization
augmentation part 24.3219154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7892
2.1612 0.9872 0.6789 0.0722 0.0468
free energy = -0.495802542785E+03 energy without entropy= -0.495737011537E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4808638E-03 (-0.8261880E-05)
number of electron 320.0000001 magnetization
augmentation part 24.2961330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
2.4308 1.0038 1.0038 0.5347 0.0722 0.0468
free energy = -0.495802061921E+03 energy without entropy= -0.495734270197E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1844349E-04 (-0.2507423E-05)
number of electron 320.0000001 magnetization
augmentation part 24.3004374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
2.4706 1.0395 1.0395 0.6105 0.4075 0.0722 0.0468
free energy = -0.495802043477E+03 energy without entropy= -0.495734530521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1829540E-07 (-0.5249209E-06)
number of electron 320.0000001 magnetization
augmentation part 24.3004374 magnetization
free energy = -0.495802043495E+03 energy without entropy= -0.495734598131E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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21 -79.6457 22 -76.3410 23 -79.6457 24 -76.3411 25 -78.8490
26 -76.9905 27 -78.8490 28 -76.9905 29 -78.8984 30 -76.6567
31 -78.8984 32 -76.6567 33 -78.3856 34 -77.7504 35 -78.3857
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41 -80.3728 42 -81.0395 43 -80.3728 44 -81.0395 45 -81.6242
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51 -42.6937 52 -40.2569 53 -42.4261 54 -40.3817 55 -42.4261
56 -40.3817 57 -42.4084 58 -40.0522 59 -42.4084 60 -40.0522
61 -42.6884 62 -40.1417 63 -42.6884 64 -40.1416 65 -42.3798
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81 -43.3620 82 -44.8399 83 -43.3620 84 -44.8399 85 -44.1983
86 -44.0832 87 -44.1983 88 -44.0832 89 -45.2320 90 -43.4871
91 -45.2320 92 -43.4871 93 -45.2436 94 -43.3948 95 -45.2436
96 -43.3948
E-fermi : -2.2240 XC(G=0): -4.4467 alpha+bet : -3.1374
Fermi energy: -2.2239828008
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 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: 1289818
Edisp (eV): -4.94758
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76897.79616 76853.17778-83195.30531 -256.51563 1002.68372 388.99852
Hartree 81709.64489 81919.53233-75881.47378 -144.26281 472.07726 198.94295
E(xc) -1468.12901 -1470.25894 -1470.80380 -0.75747 3.06154 0.89393
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n-local -845.03998 -845.14832 -848.61407 1.20450 4.39406 1.33196
augment 207.24893 214.01989 214.99782 2.14291 -9.87518 -3.77557
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.67606 -6.94912 -6.22325 0.01657 0.15596 0.05037
-------------------------------------------------------------------------------------
Total 2.04323 0.58541 -1.89870 0.42970 -2.17237 -0.17632
in kB 1.76372 0.50533 -1.63896 0.37092 -1.87519 -0.15220
external pressure = 0.21 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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0.689E+02 -.225E+01 -.228E+03 -.755E+02 0.226E+01 0.233E+03 0.656E+01 -.126E-01 -.472E+01 0.670E-03 0.168E-03 -.110E-02
0.369E+02 0.742E+01 -.253E+02 -.433E+02 -.843E+01 0.212E+02 0.651E+01 0.105E+01 0.406E+01 -.151E-04 0.217E-04 0.580E-02
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0.369E+02 0.742E+01 -.253E+02 -.433E+02 -.843E+01 0.212E+02 0.651E+01 0.105E+01 0.406E+01 -.985E-05 0.179E-04 0.578E-02
-.681E+02 -.358E+01 -.229E+03 0.747E+02 0.365E+01 0.234E+03 -.660E+01 -.674E-01 -.475E+01 -.753E-03 -.900E-04 -.993E-03
-.364E+02 0.280E+01 -.249E+02 0.427E+02 -.319E+01 0.204E+02 -.629E+01 0.349E+00 0.440E+01 0.169E-04 0.373E-04 0.573E-02
-.681E+02 -.358E+01 -.229E+03 0.747E+02 0.365E+01 0.234E+03 -.660E+01 -.674E-01 -.475E+01 -.754E-03 -.892E-04 -.994E-03
-.364E+02 0.280E+01 -.249E+02 0.427E+02 -.319E+01 0.204E+02 -.629E+01 0.349E+00 0.440E+01 0.182E-04 0.417E-04 0.575E-02
-----------------------------------------------------------------------------------------------
0.564E+02 -.161E+02 -.129E+03 -.135E-12 -.477E-12 0.672E-11 -.564E+02 0.160E+02 0.128E+03 -.767E-02 0.220E-01 0.144E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.074540 -0.026482 -1.355505
3.60523 4.95029 15.29500 -0.074540 -0.026482 -1.355505
6.76837 8.95839 21.15760 0.020179 0.035899 -0.001802
3.16314 4.00809 21.15760 0.020179 0.035899 -0.001802
3.21369 8.13458 18.38935 -0.014600 -0.028902 0.031580
3.99071 1.77351 12.34881 -0.473342 0.331295 -1.750884
6.81893 3.18429 18.38935 -0.014600 -0.028902 0.031580
0.38547 6.72381 12.34881 -0.473342 0.331295 -1.750884
0.70771 2.20577 18.69352 0.038152 -0.049408 -0.064987
6.53042 7.73288 12.04996 0.468474 -0.286174 0.332373
4.31295 7.15606 18.69352 0.038152 -0.049408 -0.064987
2.92519 2.78258 12.04996 0.468474 -0.286174 0.332373
3.15820 9.13411 19.51096 -0.005938 0.016550 0.064978
4.03060 0.75340 11.27865 0.006903 0.431594 0.535695
6.76344 4.18381 19.51096 -0.005938 0.016550 0.064978
0.42537 5.70369 11.27865 0.006903 0.431594 0.535695
3.50796 8.79746 17.10600 -0.015195 -0.006346 0.037760
3.67347 1.12733 13.66933 -0.003237 -0.374945 1.415380
7.11320 3.84716 17.10600 -0.015195 -0.006346 0.037760
0.06823 6.07763 13.66933 -0.003237 -0.374945 1.415380
1.91917 7.40968 18.33411 -0.042862 -0.015841 -0.084947
5.31508 2.45511 12.46706 0.090654 0.076878 0.473155
5.52440 2.45938 18.33411 -0.042862 -0.015841 -0.084947
1.70985 7.40541 12.46706 0.090654 0.076878 0.473155
1.58847 0.70781 16.38946 0.016504 0.099522 0.525179
5.62200 9.19278 14.20054 0.058962 0.089537 0.717907
5.19370 5.65810 16.38946 0.016504 0.099522 0.525179
2.01677 4.24249 14.20054 0.058962 0.089537 0.717907
2.37590 5.00233 16.95806 -0.169946 0.037190 0.454949
4.83457 4.89826 13.63194 -0.114771 -0.015638 0.669381
5.98113 0.05203 16.95806 -0.169946 0.037190 0.454949
1.22934 9.84856 13.63194 -0.114771 -0.015638 0.669381
0.40072 7.92713 15.79183 0.275807 0.189109 1.053323
6.80975 1.97346 14.79817 0.114710 0.088685 0.978943
4.00595 2.97683 15.79183 0.275807 0.189109 1.053323
3.20452 6.92376 14.79817 0.114710 0.088685 0.978943
1.02966 0.36594 20.51754 0.058481 0.027350 0.005803
1.06469 7.69599 22.05243 0.042923 -0.005290 -0.028285
4.63489 5.31623 20.51754 0.058481 0.027350 0.005803
4.66992 2.74570 22.05243 0.042923 -0.005290 -0.028285
1.68260 5.22673 20.59052 -0.016832 -0.032055 0.077699
1.86819 2.56464 22.02751 0.007706 -0.016000 0.042103
5.28783 0.27643 20.59052 -0.016832 -0.032055 0.077699
5.47342 7.51494 22.02751 0.007706 -0.016000 0.042103
3.17733 5.14645 23.01118 -0.005855 0.004318 -0.008903
3.18413 2.80202 19.54753 0.028040 0.023651 0.069157
6.78256 0.19615 23.01118 -0.005855 0.004318 -0.008903
6.78937 7.75231 19.54753 0.028040 0.023651 0.069157
1.35905 1.22616 17.19492 0.187399 -0.158771 -0.239351
5.85142 8.67443 13.39508 0.030509 -0.260135 -0.506845
4.96429 6.17645 17.19492 0.187399 -0.158771 -0.239351
2.24618 3.72414 13.39508 0.030509 -0.260135 -0.506845
2.33469 0.09726 16.61138 -0.184826 0.191041 -0.048755
4.87578 9.80333 13.97862 -0.122759 0.139481 -0.246662
5.93992 5.04756 16.61138 -0.184826 0.191041 -0.048755
1.27055 4.85303 13.97862 -0.122759 0.139481 -0.246662
1.51617 4.51888 16.87672 0.216351 0.122331 -0.091844
5.69430 5.38171 13.71328 0.124369 0.126443 -0.278690
5.12141 9.46917 16.87672 0.216351 0.122331 -0.091844
2.08906 0.43142 13.71328 0.124369 0.126443 -0.278690
2.18513 5.81929 17.47167 -0.028265 -0.133441 -0.123875
5.02534 4.08130 13.11833 0.007197 -0.137712 -0.289861
5.79037 0.86900 17.47167 -0.028265 -0.133441 -0.123875
1.42010 9.03159 13.11833 0.007197 -0.137712 -0.289861
0.98930 7.66266 16.53308 -0.240019 0.013728 -0.543310
6.22117 2.23793 14.05692 -0.147541 0.069897 -0.623956
4.59454 2.71236 16.53308 -0.240019 0.013728 -0.543310
2.61593 7.18823 14.05692 -0.147541 0.069897 -0.623956
0.26598 7.16896 15.18459 -0.031886 -0.404134 -0.670507
6.94449 2.73163 15.40541 -0.032395 -0.197297 -0.542381
3.87121 2.21866 15.18459 -0.031886 -0.404134 -0.670507
3.33926 7.68193 15.40541 -0.032395 -0.197297 -0.542381
0.72642 0.99859 19.79092 0.002426 0.008061 0.035399
0.61934 7.15786 22.74546 0.018884 0.005086 0.009871
4.33166 5.94889 19.79092 0.002426 0.008061 0.035399
4.22458 2.20756 22.74546 0.018884 0.005086 0.009871
1.84715 9.81961 20.12178 -0.012523 -0.001853 -0.011260
1.90873 8.01442 22.44790 -0.006991 0.019187 0.009025
5.45239 4.86932 20.12178 -0.012523 -0.001853 -0.011260
5.51397 3.06412 22.44790 -0.006991 0.019187 0.009025
0.88355 4.88114 20.09003 -0.048711 0.046604 -0.006849
1.05325 2.89776 22.45575 -0.013052 -0.034063 0.032614
4.48878 -0.06915 20.09003 -0.048711 0.046604 -0.006849
4.65849 7.84805 22.45575 -0.013052 -0.034063 0.032614
1.53219 6.16575 20.81228 -0.034273 -0.008895 -0.020567
1.59843 1.75209 21.50822 0.009813 0.014042 -0.022401
5.13742 1.21545 20.81228 -0.034273 -0.008895 -0.020567
5.20366 6.70238 21.50822 0.009813 0.014042 -0.022401
2.39382 5.14372 23.60035 -0.048095 -0.018686 0.034684
2.35932 2.66908 19.01535 0.039816 0.044334 -0.001929
5.99906 0.19343 23.60035 -0.048095 -0.018686 0.034684
5.96456 7.61937 19.01535 0.039816 0.044334 -0.001929
0.35436 0.19793 23.60120 0.029096 -0.013327 0.008701
0.38128 7.70935 18.96608 -0.004900 -0.026422 -0.051307
3.95959 5.14822 23.60120 0.029096 -0.013327 0.008701
3.98651 2.75906 18.96608 -0.004900 -0.026422 -0.051307
-----------------------------------------------------------------------------------
total drift: 0.003022 0.001814 -0.001310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7496225662 eV
energy without entropy= -500.6821772018 energy(sigma->0) = -500.71589988
d Force = 0.3047792E-02[ 0.205E-02, 0.405E-02] d Energy = 0.3044027E-02 0.377E-05
d Force = 0.1102707E+02[ 0.110E+02, 0.110E+02] d Ewald = 0.1102707E+02 0.212E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003044 1 .order -0.003048 -0.004048 -0.002047
(g-gl).g = 0.178E-01 g.g = 0.124E-01 gl.gl = 0.364E-01
g(Force) = 0.124E-01 g(Stress)= 0.000E+00 ortho = 0.127E-03
gamma = 0.48903
trial = 0.32467
opt step = 0.65691 (harmonic = 0.65691) maximal distance =0.00807044
next E = -500.750674 (d E = -0.00410)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5768617E-03 (-0.9707408E-01)
number of electron 320.0000002 magnetization
augmentation part 24.3101133 magnetization
free energy = -0.495801466616E+03 energy without entropy= -0.495734510012E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1709484E-01 (-0.1936302E-02)
number of electron 320.0000002 magnetization
augmentation part 24.2093762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0876
0.0876
free energy = -0.495818561451E+03 energy without entropy= -0.495755899625E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1524101E-01 (-0.3318060E-02)
number of electron 320.0000002 magnetization
augmentation part 24.3233241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
1.0738 0.0637
free energy = -0.495803320437E+03 energy without entropy= -0.495737557060E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3225870E-03 (-0.3341739E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2938944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
1.0897 0.0615 0.0853
free energy = -0.495803643024E+03 energy without entropy= -0.495736158798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4125164E-03 (-0.8963421E-03)
number of electron 320.0000002 magnetization
augmentation part 24.2941570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
1.9098 1.0260 0.0632 0.0460
free energy = -0.495803230508E+03 energy without entropy= -0.495735420042E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3291986E-04 (-0.8448964E-04)
number of electron 320.0000002 magnetization
augmentation part 24.3192827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
2.2431 0.9682 0.7995 0.0631 0.0460
free energy = -0.495803197588E+03 energy without entropy= -0.495737158431E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2762910E-03 (-0.5583402E-05)
number of electron 320.0000002 magnetization
augmentation part 24.2995152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
2.4088 0.9936 0.9936 0.5909 0.0631 0.0460
free energy = -0.495802921297E+03 energy without entropy= -0.495735226277E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1156139E-04 (-0.1784621E-05)
number of electron 320.0000002 magnetization
augmentation part 24.3025736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
2.4761 1.0833 1.0833 0.6835 0.0631 0.0460 0.4076
free energy = -0.495802909736E+03 energy without entropy= -0.495735425485E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.8202915E-06 (-0.4890489E-06)
number of electron 320.0000002 magnetization
augmentation part 24.3025736 magnetization
free energy = -0.495802908916E+03 energy without entropy= -0.495735478913E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.2415 92 -43.5128 93 -45.2454 94 -43.3918 95 -45.2454
96 -43.3918
E-fermi : -2.2211 XC(G=0): -4.4514 alpha+bet : -3.1374
Fermi energy: -2.2211321535
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 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: 1289850
Edisp (eV): -4.94775
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76887.19105 76840.19533-83183.01663 -256.81370 1002.36300 390.55500
Hartree 81696.02847 81905.60244-75866.70598 -144.09678 472.01218 199.37246
E(xc) -1468.17466 -1470.30259 -1470.84951 -0.75750 3.05825 0.89674
Local ************************154769.87218 370.19514 -1329.63615 -535.57890
n-local -845.08736 -845.20589 -848.77549 1.14649 4.38850 1.35487
augment 207.24989 214.03936 215.00222 2.13298 -9.85707 -3.77754
Kinetic 6064.27462 6161.07390 6175.90115 28.53857 -144.50416 -52.92279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.67344 -6.94654 -6.22142 0.01610 0.15576 0.05158
-------------------------------------------------------------------------------------
Total 2.46987 0.71997 -2.05483 0.36129 -2.01970 -0.04859
in kB 2.13200 0.62148 -1.77373 0.31187 -1.74341 -0.04194
external pressure = 0.33 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
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0.464E+02 -.211E+02 0.121E+03 -.524E+02 0.259E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 -.788E-04 -.192E-03 0.229E-02
0.469E+02 0.291E+02 0.245E+02 -.535E+02 -.329E+02 -.253E+02 0.669E+01 0.397E+01 0.774E+00 -.299E-05 -.387E-05 0.283E-02
-.422E+02 -.282E+02 0.115E+03 0.490E+02 0.323E+02 -.115E+03 -.664E+01 -.392E+01 -.638E+00 -.413E-04 -.273E-04 0.209E-02
0.469E+02 0.291E+02 0.245E+02 -.535E+02 -.329E+02 -.253E+02 0.669E+01 0.397E+01 0.774E+00 -.300E-05 0.194E-04 0.284E-02
-.422E+02 -.282E+02 0.115E+03 0.490E+02 0.323E+02 -.115E+03 -.664E+01 -.392E+01 -.638E+00 0.241E-04 0.155E-03 0.200E-02
0.173E+02 -.414E+02 -.406E+02 -.188E+02 0.479E+02 0.447E+02 0.139E+01 -.664E+01 -.419E+01 0.468E-04 0.712E-04 0.292E-02
-.184E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 0.439E-04 0.559E-03 0.157E-02
0.173E+02 -.414E+02 -.406E+02 -.188E+02 0.479E+02 0.447E+02 0.139E+01 -.664E+01 -.419E+01 0.463E-04 0.848E-04 0.292E-02
-.184E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 0.123E-03 0.851E-03 0.164E-02
-.297E+02 0.218E+02 -.245E+02 0.343E+02 -.238E+02 0.301E+02 -.479E+01 0.199E+01 -.613E+01 0.550E-04 -.388E-05 0.295E-02
0.219E+02 -.216E+02 0.159E+03 -.268E+02 0.236E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 0.377E-03 -.323E-04 0.241E-02
-.297E+02 0.218E+02 -.245E+02 0.343E+02 -.238E+02 0.301E+02 -.479E+01 0.199E+01 -.613E+01 0.612E-04 -.391E-05 0.291E-02
0.219E+02 -.216E+02 0.159E+03 -.268E+02 0.236E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 0.458E-03 -.656E-04 0.260E-02
0.149E+02 0.532E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 -.660E-04 -.834E-04 0.274E-02
-.161E+02 -.565E+02 0.340E+02 0.173E+02 0.626E+02 -.295E+02 -.129E+01 -.622E+01 -.507E+01 0.506E-04 0.517E-04 0.263E-02
0.149E+02 0.532E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 -.578E-04 -.450E-04 0.264E-02
-.161E+02 -.565E+02 0.340E+02 0.173E+02 0.626E+02 -.295E+02 -.129E+01 -.622E+01 -.507E+01 0.654E-04 0.485E-04 0.269E-02
0.216E+02 -.243E+02 -.589E+02 -.238E+02 0.288E+02 0.539E+02 0.220E+01 -.442E+01 0.501E+01 -.886E-05 0.234E-03 0.228E-02
0.317E+02 0.492E+02 -.234E+03 -.355E+02 -.536E+02 0.240E+03 0.381E+01 0.442E+01 -.553E+01 0.300E-03 0.320E-03 -.814E-04
0.216E+02 -.243E+02 -.589E+02 -.238E+02 0.288E+02 0.539E+02 0.220E+01 -.442E+01 0.501E+01 -.862E-05 0.231E-03 0.229E-02
0.317E+02 0.492E+02 -.234E+03 -.355E+02 -.536E+02 0.240E+03 0.381E+01 0.442E+01 -.553E+01 0.300E-03 0.320E-03 -.818E-04
-.421E+02 0.199E+02 -.944E+02 0.478E+02 -.230E+02 0.917E+02 -.562E+01 0.311E+01 0.263E+01 0.218E-03 -.114E-04 0.211E-02
-.749E+02 -.281E+02 -.204E+03 0.818E+02 0.308E+02 0.207E+03 -.689E+01 -.261E+01 -.305E+01 -.400E-03 0.196E-04 0.107E-03
-.421E+02 0.199E+02 -.944E+02 0.478E+02 -.230E+02 0.917E+02 -.562E+01 0.311E+01 0.263E+01 0.218E-03 -.131E-04 0.211E-02
-.749E+02 -.281E+02 -.204E+03 0.818E+02 0.308E+02 0.207E+03 -.689E+01 -.261E+01 -.305E+01 -.399E-03 0.200E-04 0.107E-03
0.398E+02 0.101E+02 -.842E+02 -.456E+02 -.126E+02 0.805E+02 0.564E+01 0.258E+01 0.359E+01 -.607E-04 -.504E-06 0.224E-02
0.713E+02 -.299E+02 -.211E+03 -.781E+02 0.327E+02 0.215E+03 0.668E+01 -.284E+01 -.364E+01 0.146E-04 -.607E-04 0.205E-03
0.398E+02 0.101E+02 -.842E+02 -.456E+02 -.126E+02 0.805E+02 0.564E+01 0.258E+01 0.359E+01 -.605E-04 0.260E-05 0.224E-02
0.713E+02 -.299E+02 -.211E+03 -.781E+02 0.327E+02 0.215E+03 0.668E+01 -.284E+01 -.364E+01 0.146E-04 -.617E-04 0.206E-03
0.104E+02 -.649E+02 -.145E+03 -.116E+02 0.729E+02 0.147E+03 0.116E+01 -.798E+01 -.187E+01 -.109E-03 -.806E-04 0.157E-02
0.124E+02 0.496E+02 -.129E+03 -.143E+02 -.556E+02 0.125E+03 0.183E+01 0.606E+01 0.386E+01 0.698E-04 -.146E-03 0.888E-03
0.104E+02 -.649E+02 -.145E+03 -.116E+02 0.729E+02 0.147E+03 0.116E+01 -.798E+01 -.187E+01 -.109E-03 -.796E-04 0.157E-02
0.124E+02 0.496E+02 -.129E+03 -.143E+02 -.556E+02 0.125E+03 0.183E+01 0.606E+01 0.386E+01 0.697E-04 -.147E-03 0.889E-03
0.690E+02 -.204E+01 -.228E+03 -.756E+02 0.202E+01 0.233E+03 0.658E+01 0.104E-01 -.473E+01 0.411E-03 0.340E-04 -.893E-03
0.371E+02 0.741E+01 -.252E+02 -.436E+02 -.843E+01 0.211E+02 0.656E+01 0.105E+01 0.408E+01 -.396E-04 0.839E-05 0.265E-02
0.690E+02 -.204E+01 -.228E+03 -.756E+02 0.202E+01 0.233E+03 0.658E+01 0.104E-01 -.473E+01 0.412E-03 0.341E-04 -.893E-03
0.371E+02 0.741E+01 -.252E+02 -.436E+02 -.843E+01 0.211E+02 0.656E+01 0.105E+01 0.408E+01 -.397E-04 0.772E-05 0.266E-02
-.682E+02 -.351E+01 -.229E+03 0.748E+02 0.357E+01 0.233E+03 -.661E+01 -.579E-01 -.473E+01 -.376E-03 -.838E-04 -.813E-03
-.363E+02 0.280E+01 -.249E+02 0.425E+02 -.320E+01 0.205E+02 -.627E+01 0.352E+00 0.438E+01 0.331E-04 0.400E-04 0.260E-02
-.682E+02 -.351E+01 -.229E+03 0.748E+02 0.357E+01 0.233E+03 -.661E+01 -.579E-01 -.473E+01 -.376E-03 -.838E-04 -.813E-03
-.363E+02 0.280E+01 -.249E+02 0.425E+02 -.320E+01 0.205E+02 -.627E+01 0.352E+00 0.438E+01 0.322E-04 0.403E-04 0.259E-02
-----------------------------------------------------------------------------------------------
0.566E+02 -.162E+02 -.128E+03 -.284E-12 -.371E-12 0.513E-11 -.566E+02 0.162E+02 0.127E+03 -.107E-01 0.122E-01 0.625E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.074126 -0.026030 -1.356984
3.60523 4.95029 15.29500 -0.074126 -0.026030 -1.356984
6.76967 8.96127 21.15789 0.004680 0.020520 0.000417
3.16444 4.01098 21.15789 0.004680 0.020520 0.000417
3.21378 8.13286 18.39116 -0.039087 0.088026 -0.047315
3.99071 1.77351 12.34881 -0.473128 0.331687 -1.750442
6.81901 3.18257 18.39116 -0.039087 0.088026 -0.047315
0.38547 6.72381 12.34881 -0.473128 0.331687 -1.750442
0.70752 2.20663 18.69301 0.096840 -0.110871 -0.048315
6.53042 7.73288 12.04996 0.467537 -0.285158 0.331899
4.31275 7.15693 18.69301 0.096840 -0.110871 -0.048315
2.92519 2.78258 12.04996 0.467537 -0.285158 0.331899
3.15705 9.13030 19.51468 -0.007220 0.022973 0.064841
4.03060 0.75340 11.27865 0.006879 0.430331 0.534039
6.76228 4.18001 19.51468 -0.007220 0.022973 0.064841
0.42537 5.70369 11.27865 0.006879 0.430331 0.534039
3.50663 8.79933 17.10717 -0.025760 -0.046522 0.110229
3.67347 1.12733 13.66933 -0.003250 -0.375191 1.417075
7.11186 3.84904 17.10717 -0.025760 -0.046522 0.110229
0.06823 6.07763 13.66933 -0.003250 -0.375191 1.417075
1.92017 7.40780 18.33539 -0.076941 -0.035284 -0.087983
5.31508 2.45511 12.46706 0.091647 0.077274 0.473461
5.52540 2.45750 18.33539 -0.076941 -0.035284 -0.087983
1.70985 7.40541 12.46706 0.091647 0.077274 0.473461
1.58847 0.70781 16.38946 0.009928 0.105307 0.525696
5.62200 9.19278 14.20054 0.059121 0.089556 0.718639
5.19370 5.65810 16.38946 0.009928 0.105307 0.525696
2.01677 4.24249 14.20054 0.059121 0.089556 0.718639
2.37590 5.00233 16.95806 -0.167792 0.035971 0.454827
4.83457 4.89826 13.63194 -0.114983 -0.015634 0.669897
5.98113 0.05203 16.95806 -0.167792 0.035971 0.454827
1.22934 9.84856 13.63194 -0.114983 -0.015634 0.669897
0.40072 7.92713 15.79183 0.276674 0.189459 1.056094
6.80975 1.97346 14.79817 0.115040 0.088604 0.980203
4.00595 2.97683 15.79183 0.276674 0.189459 1.056094
3.20452 6.92376 14.79817 0.115040 0.088604 0.980203
1.03022 0.36851 20.51952 0.020750 0.049541 -0.013053
1.06518 7.69843 22.05181 0.001781 -0.021858 -0.046023
4.63545 5.31880 20.51952 0.020750 0.049541 -0.013053
4.67042 2.74813 22.05181 0.001781 -0.021858 -0.046023
1.68015 5.22646 20.59263 0.019461 -0.039594 0.091631
1.87065 2.56382 22.02703 0.036676 -0.038254 0.016650
5.28538 0.27616 20.59263 0.019461 -0.039594 0.091631
5.47589 7.51411 22.02703 0.036676 -0.038254 0.016650
3.17645 5.14667 23.01247 0.018118 0.003660 -0.037190
3.18391 2.80253 19.54787 0.108697 0.038704 0.087262
6.78169 0.19638 23.01247 0.018118 0.003660 -0.037190
6.78915 7.75282 19.54787 0.108697 0.038704 0.087262
1.35905 1.22616 17.19492 0.189802 -0.161021 -0.244196
5.85142 8.67443 13.39508 0.030603 -0.260410 -0.507257
4.96429 6.17645 17.19492 0.189802 -0.161021 -0.244196
2.24618 3.72414 13.39508 0.030603 -0.260410 -0.507257
2.33469 0.09726 16.61138 -0.181233 0.186650 -0.044745
4.87578 9.80333 13.97862 -0.123088 0.139737 -0.246843
5.93992 5.04756 16.61138 -0.181233 0.186650 -0.044745
1.27055 4.85303 13.97862 -0.123088 0.139737 -0.246843
1.51617 4.51888 16.87672 0.212802 0.121475 -0.090663
5.69430 5.38171 13.71328 0.124602 0.126555 -0.278810
5.12141 9.46917 16.87672 0.212802 0.121475 -0.090663
2.08906 0.43142 13.71328 0.124602 0.126555 -0.278810
2.18513 5.81929 17.47167 -0.029660 -0.134340 -0.124814
5.02534 4.08130 13.11833 0.007193 -0.137817 -0.290111
5.79037 0.86900 17.47167 -0.029660 -0.134340 -0.124814
1.42010 9.03159 13.11833 0.007193 -0.137817 -0.290111
0.98930 7.66266 16.53308 -0.240486 0.013693 -0.545876
6.22117 2.23793 14.05692 -0.147980 0.070216 -0.624585
4.59454 2.71236 16.53308 -0.240486 0.013693 -0.545876
2.61593 7.18823 14.05692 -0.147980 0.070216 -0.624585
0.26598 7.16896 15.18459 -0.031962 -0.405250 -0.671301
6.94449 2.73163 15.40541 -0.032480 -0.196276 -0.541886
3.87121 2.21866 15.18459 -0.031962 -0.405250 -0.671301
3.33926 7.68193 15.40541 -0.032480 -0.196276 -0.541886
0.72554 0.99990 19.79141 0.017691 -0.003636 0.052030
0.61946 7.16194 22.74543 0.002026 -0.008700 0.012632
4.33078 5.95020 19.79141 0.017691 -0.003636 0.052030
4.22469 2.21164 22.74543 0.002026 -0.008700 0.012632
1.84504 9.81967 20.12314 0.018055 -0.010317 -0.021822
1.90792 8.01412 22.44842 0.054515 0.048029 0.024998
5.45027 4.86938 20.12314 0.018055 -0.010317 -0.021822
5.51315 3.06382 22.44842 0.054515 0.048029 0.024998
0.88168 4.87931 20.09379 -0.072952 0.042595 -0.022692
1.05598 2.89463 22.45492 -0.052733 -0.008712 0.061085
4.48692 -0.07099 20.09379 -0.072952 0.042595 -0.022692
4.66121 7.84492 22.45492 -0.052733 -0.008712 0.061085
1.53212 6.16643 20.81048 -0.042633 0.001641 -0.019770
1.60012 1.75141 21.50733 0.022878 0.019298 -0.021082
5.13736 1.21614 20.81048 -0.042633 0.001641 -0.019770
5.20535 6.70171 21.50733 0.022878 0.019298 -0.021082
2.39343 5.14110 23.60130 -0.063382 -0.018116 0.056033
2.35978 2.67032 19.01709 0.004347 0.037174 -0.037171
5.99866 0.19080 23.60130 -0.063382 -0.018116 0.056033
5.96501 7.62062 19.01709 0.004347 0.037174 -0.037171
0.35490 0.19693 23.60069 0.022100 -0.011973 0.015774
0.38226 7.70928 18.96645 -0.039568 -0.027712 -0.034484
3.96014 5.14722 23.60069 0.022100 -0.011973 0.015774
3.98750 2.75899 18.96645 -0.039568 -0.027712 -0.034484
-----------------------------------------------------------------------------------
total drift: 0.003144 0.002121 -0.000370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7506568535 eV
energy without entropy= -500.6832268508 energy(sigma->0) = -500.71694185
d Force = 0.1040452E-02[-0.142E-04, 0.210E-02] d Energy = 0.1034287E-02 0.616E-05
d Force = 0.1129883E+02[ 0.113E+02, 0.113E+02] d Ewald = 0.1129883E+02 0.148E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2096024E-02 (-0.9834388E-01)
number of electron 320.0000003 magnetization
augmentation part 24.3021246 magnetization
free energy = -0.495805005760E+03 energy without entropy= -0.495737630682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1915791E-02 (-0.1692203E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2835168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3071
0.3071
free energy = -0.495806921550E+03 energy without entropy= -0.495738677975E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.3081064E-02 (-0.7264571E-03)
number of electron 320.0000003 magnetization
augmentation part 24.3569876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5093
0.9692 0.0493
free energy = -0.495810002614E+03 energy without entropy= -0.495749391517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.3619108E-02 (-0.4207870E-04)
number of electron 320.0000003 magnetization
augmentation part 24.3015671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9223
1.7671 0.9504 0.0495
free energy = -0.495806383506E+03 energy without entropy= -0.495738989154E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1729100E-02 (-0.5815429E-03)
number of electron 320.0000003 magnetization
augmentation part 24.3024991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
2.3039 0.9540 0.0495 0.0476
free energy = -0.495808112606E+03 energy without entropy= -0.495742225356E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1718988E-02 (-0.3554553E-03)
number of electron 320.0000003 magnetization
augmentation part 24.3021138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
2.2725 0.8987 0.8987 0.0492 0.0482
free energy = -0.495806393617E+03 energy without entropy= -0.495739087067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6160670E-05 (-0.2921998E-05)
number of electron 320.0000003 magnetization
augmentation part 24.3021138 magnetization
free energy = -0.495806399778E+03 energy without entropy= -0.495738878233E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5898 2 -41.5898 3 -44.6444 4 -44.6444 5-100.0426
6 -96.3044 7-100.0426 8 -96.3046 9 -79.8056 10 -76.0997
11 -79.8056 12 -76.1001 13 -79.8063 14 -75.9449 15 -79.8063
16 -75.9444 17 -79.4777 18 -76.4967 19 -79.4777 20 -76.4968
21 -79.6573 22 -76.3360 23 -79.6573 24 -76.3361 25 -78.8487
26 -76.9903 27 -78.8487 28 -76.9903 29 -78.9031 30 -76.6552
31 -78.9031 32 -76.6552 33 -78.3892 34 -77.7537 35 -78.3892
36 -77.7537 37 -80.5741 38 -81.7930 39 -80.5741 40 -81.7930
41 -80.3847 42 -81.0333 43 -80.3847 44 -81.0333 45 -81.6266
46 -80.1039 47 -81.6266 48 -80.1038 49 -42.6964 50 -40.2553
51 -42.6964 52 -40.2553 53 -42.4247 54 -40.3809 55 -42.4247
56 -40.3809 57 -42.4136 58 -40.0506 59 -42.4136 60 -40.0506
61 -42.6925 62 -40.1394 63 -42.6925 64 -40.1395 65 -42.3851
66 -40.9526 67 -42.3850 68 -40.9526 69 -41.5988 70 -41.7226
71 -41.5988 72 -41.7226 73 -43.5901 74 -45.2658 75 -43.5901
76 -45.2658 77 -43.5356 78 -45.2722 79 -43.5356 80 -45.2722
81 -43.3730 82 -44.8481 83 -43.3730 84 -44.8481 85 -44.2122
86 -44.0751 87 -44.2122 88 -44.0751 89 -45.2283 90 -43.5082
91 -45.2283 92 -43.5082 93 -45.2386 94 -43.3906 95 -45.2386
96 -43.3906
E-fermi : -2.2189 XC(G=0): -4.4530 alpha+bet : -3.1374
Fermi energy: -2.2188961846
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4640 2.00000
2 -28.4523 2.00000
3 -26.4256 2.00000
4 -26.3920 2.00000
5 -26.2082 2.00000
6 -26.1833 2.00000
7 -25.6675 2.00000
8 -25.6623 2.00000
9 -25.2460 2.00000
10 -25.1554 2.00000
11 -24.9938 2.00000
12 -24.9714 2.00000
13 -24.8118 2.00000
14 -24.8005 2.00000
15 -24.7450 2.00000
16 -24.7316 2.00000
17 -24.3240 2.00000
18 -24.3217 2.00000
19 -24.2865 2.00000
20 -24.2334 2.00000
21 -24.1786 2.00000
22 -24.1186 2.00000
23 -23.5877 2.00000
24 -23.5210 2.00000
25 -23.4887 2.00000
26 -23.4718 2.00000
27 -23.0219 2.00000
28 -23.0089 2.00000
29 -22.3765 2.00000
30 -22.3703 2.00000
31 -21.6991 2.00000
32 -21.6375 2.00000
33 -21.3994 2.00000
34 -21.3262 2.00000
35 -20.7956 2.00000
36 -20.6850 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289842
Edisp (eV): -4.94763
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76873.12511 76826.92786-83168.42574 -257.11101 1001.96442 391.00066
Hartree 81680.61795 81890.29071-75851.46071 -144.19443 472.17080 199.53780
E(xc) -1468.15768 -1470.28208 -1470.82203 -0.75800 3.05547 0.89962
Local ************************154740.15800 370.51252 -1329.56395 -536.07474
n-local -844.95501 -845.11875 -848.64994 1.15583 4.38816 1.34353
augment 207.21189 214.00780 214.96167 2.13641 -9.85005 -3.78611
Kinetic 6064.00368 6160.93616 6175.46360 28.58072 -144.35659 -53.02978
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.67040 -6.94321 -6.21730 0.01591 0.15639 0.05259
-------------------------------------------------------------------------------------
Total 1.99677 0.51671 -2.25380 0.33794 -2.03535 -0.05643
in kB 1.72362 0.44602 -1.94549 0.29171 -1.75692 -0.04871
external pressure = 0.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.420E+02 0.201E+02 -.942E+02 0.477E+02 -.232E+02 0.915E+02 -.562E+01 0.313E+01 0.264E+01 -.194E-03 0.539E-03 -.112E-01
-.749E+02 -.280E+02 -.204E+03 0.819E+02 0.306E+02 0.208E+03 -.689E+01 -.259E+01 -.307E+01 0.639E-03 0.969E-03 -.598E-02
0.398E+02 0.101E+02 -.843E+02 -.455E+02 -.126E+02 0.807E+02 0.563E+01 0.257E+01 0.358E+01 -.330E-03 0.153E-04 -.114E-01
0.713E+02 -.297E+02 -.211E+03 -.781E+02 0.325E+02 0.215E+03 0.668E+01 -.282E+01 -.363E+01 -.537E-04 -.125E-03 -.533E-02
0.398E+02 0.101E+02 -.843E+02 -.455E+02 -.126E+02 0.807E+02 0.563E+01 0.257E+01 0.358E+01 -.325E-03 -.971E-06 -.114E-01
0.713E+02 -.297E+02 -.211E+03 -.781E+02 0.325E+02 0.215E+03 0.668E+01 -.282E+01 -.363E+01 -.531E-04 -.129E-03 -.533E-02
0.103E+02 -.650E+02 -.145E+03 -.115E+02 0.730E+02 0.147E+03 0.115E+01 -.799E+01 -.183E+01 0.168E-04 -.428E-04 -.110E-01
0.125E+02 0.495E+02 -.129E+03 -.143E+02 -.555E+02 0.125E+03 0.184E+01 0.605E+01 0.386E+01 0.359E-03 -.101E-02 -.100E-01
0.103E+02 -.650E+02 -.145E+03 -.115E+02 0.730E+02 0.147E+03 0.115E+01 -.799E+01 -.183E+01 0.195E-04 -.538E-04 -.110E-01
0.125E+02 0.495E+02 -.129E+03 -.143E+02 -.555E+02 0.125E+03 0.184E+01 0.605E+01 0.386E+01 0.359E-03 -.101E-02 -.100E-01
0.689E+02 -.183E+01 -.228E+03 -.754E+02 0.179E+01 0.233E+03 0.655E+01 0.325E-01 -.471E+01 -.765E-03 -.534E-03 0.668E-03
0.370E+02 0.731E+01 -.252E+02 -.435E+02 -.832E+01 0.211E+02 0.654E+01 0.104E+01 0.407E+01 -.805E-04 -.162E-03 -.112E-01
0.689E+02 -.183E+01 -.228E+03 -.754E+02 0.179E+01 0.233E+03 0.655E+01 0.325E-01 -.471E+01 -.763E-03 -.536E-03 0.670E-03
0.370E+02 0.731E+01 -.252E+02 -.435E+02 -.832E+01 0.211E+02 0.654E+01 0.104E+01 0.407E+01 -.727E-04 -.179E-03 -.113E-01
-.682E+02 -.343E+01 -.229E+03 0.748E+02 0.348E+01 0.233E+03 -.660E+01 -.482E-01 -.471E+01 0.149E-02 -.120E-03 0.647E-03
-.362E+02 0.287E+01 -.248E+02 0.424E+02 -.328E+01 0.204E+02 -.625E+01 0.362E+00 0.439E+01 0.692E-04 0.329E-04 -.111E-01
-.682E+02 -.343E+01 -.229E+03 0.748E+02 0.348E+01 0.233E+03 -.660E+01 -.482E-01 -.471E+01 0.149E-02 -.118E-03 0.646E-03
-.362E+02 0.287E+01 -.248E+02 0.424E+02 -.328E+01 0.204E+02 -.625E+01 0.362E+00 0.439E+01 0.710E-04 0.526E-04 -.110E-01
-----------------------------------------------------------------------------------------------
0.568E+02 -.159E+02 -.124E+03 -.135E-12 -.893E-13 0.327E-11 -.568E+02 0.159E+02 0.127E+03 -.106E-01 -.470E-01 -.283E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.073268 -0.026551 -1.358191
3.60523 4.95029 15.29500 -0.073268 -0.026551 -1.358191
6.77088 8.96406 21.15815 -0.004129 0.006871 0.007126
3.16564 4.01377 21.15815 -0.004129 0.006871 0.007126
3.21338 8.13242 18.39217 -0.040535 0.051908 -0.011042
3.99071 1.77351 12.34881 -0.471476 0.333251 -1.742941
6.81861 3.18213 18.39217 -0.040535 0.051908 -0.011042
0.38547 6.72381 12.34881 -0.471476 0.333251 -1.742941
0.70853 2.20604 18.69196 0.076014 -0.091492 -0.048318
6.53042 7.73288 12.04996 0.462800 -0.280575 0.328141
4.31376 7.15634 18.69196 0.076014 -0.091492 -0.048318
2.92519 2.78258 12.04996 0.462800 -0.280575 0.328141
3.15595 9.12723 19.51876 -0.009007 0.010876 0.042439
4.03060 0.75340 11.27865 0.006825 0.423050 0.523698
6.76118 4.17694 19.51876 -0.009007 0.010876 0.042439
0.42537 5.70369 11.27865 0.006825 0.423050 0.523698
3.50514 8.80041 17.10955 -0.017967 -0.030260 0.093624
3.67347 1.12733 13.66933 -0.003185 -0.375939 1.419708
7.11037 3.85012 17.10955 -0.017967 -0.030260 0.093624
0.06823 6.07763 13.66933 -0.003185 -0.375939 1.419708
1.92010 7.40571 18.33543 -0.059710 -0.021908 -0.082610
5.31508 2.45511 12.46706 0.095483 0.078645 0.472934
5.52534 2.45542 18.33543 -0.059710 -0.021908 -0.082610
1.70985 7.40541 12.46706 0.095483 0.078645 0.472934
1.58847 0.70781 16.38946 0.009917 0.104150 0.523038
5.62200 9.19278 14.20054 0.058990 0.089676 0.720178
5.19370 5.65810 16.38946 0.009917 0.104150 0.523038
2.01677 4.24249 14.20054 0.058990 0.089676 0.720178
2.37590 5.00233 16.95806 -0.171315 0.029781 0.453041
4.83457 4.89826 13.63194 -0.115087 -0.015694 0.670578
5.98113 0.05203 16.95806 -0.171315 0.029781 0.453041
1.22934 9.84856 13.63194 -0.115087 -0.015694 0.670578
0.40072 7.92713 15.79183 0.277154 0.190050 1.057264
6.80975 1.97346 14.79817 0.116302 0.089976 0.983599
4.00595 2.97683 15.79183 0.277154 0.190050 1.057264
3.20452 6.92376 14.79817 0.116302 0.089976 0.983599
1.03096 0.37138 20.52110 0.005177 0.036592 -0.003248
1.06564 7.70030 22.05070 0.000646 -0.029662 -0.027069
4.63620 5.32167 20.52110 0.005177 0.036592 -0.003248
4.67087 2.75001 22.05070 0.000646 -0.029662 -0.027069
1.67823 5.22573 20.59561 -0.001362 -0.037832 0.076752
1.87327 2.56262 22.02681 0.018362 -0.027065 0.026123
5.28347 0.27544 20.59561 -0.001362 -0.037832 0.076752
5.47850 7.51291 22.02681 0.018362 -0.027065 0.026123
3.17591 5.14692 23.01315 0.002622 0.003791 -0.007094
3.18505 2.80345 19.54923 0.093766 0.036134 0.057115
6.78114 0.19662 23.01315 0.002622 0.003791 -0.007094
6.79028 7.75375 19.54923 0.093766 0.036134 0.057115
1.35905 1.22616 17.19492 0.189504 -0.159794 -0.242803
5.85142 8.67443 13.39508 0.030561 -0.260895 -0.507720
4.96429 6.17645 17.19492 0.189504 -0.159794 -0.242803
2.24618 3.72414 13.39508 0.030561 -0.260895 -0.507720
2.33469 0.09726 16.61138 -0.183900 0.188633 -0.044330
4.87578 9.80333 13.97862 -0.123535 0.140385 -0.247496
5.93992 5.04756 16.61138 -0.183900 0.188633 -0.044330
1.27055 4.85303 13.97862 -0.123535 0.140385 -0.247496
1.51617 4.51888 16.87672 0.217159 0.123922 -0.090451
5.69430 5.38171 13.71328 0.125098 0.126884 -0.279129
5.12141 9.46917 16.87672 0.217159 0.123922 -0.090451
2.08906 0.43142 13.71328 0.125098 0.126884 -0.279129
2.18513 5.81929 17.47167 -0.030030 -0.132572 -0.123947
5.02534 4.08130 13.11833 0.007092 -0.137650 -0.290511
5.79037 0.86900 17.47167 -0.030030 -0.132572 -0.123947
1.42010 9.03159 13.11833 0.007092 -0.137650 -0.290511
0.98930 7.66266 16.53308 -0.240724 0.013208 -0.546299
6.22117 2.23793 14.05692 -0.149017 0.070958 -0.626011
4.59454 2.71236 16.53308 -0.240724 0.013208 -0.546299
2.61593 7.18823 14.05692 -0.149017 0.070958 -0.626011
0.26598 7.16896 15.18459 -0.032075 -0.405968 -0.672437
6.94449 2.73163 15.40541 -0.032987 -0.197614 -0.544755
3.87121 2.21866 15.18459 -0.032075 -0.405968 -0.672437
3.33926 7.68193 15.40541 -0.032987 -0.197614 -0.544755
0.72498 1.00101 19.79247 0.021769 0.008954 0.038921
0.61959 7.16543 22.74557 -0.005414 -0.011903 0.002336
4.33022 5.95130 19.79247 0.021769 0.008954 0.038921
4.22482 2.21513 22.74557 -0.005414 -0.011903 0.002336
1.84339 9.81960 20.12407 0.033227 -0.009509 -0.025555
1.90787 8.01445 22.44919 0.068621 0.057863 0.019924
5.44863 4.86931 20.12407 0.033227 -0.009509 -0.025555
5.51311 3.06415 22.44919 0.068621 0.057863 0.019924
0.87915 4.87822 20.09684 -0.054920 0.043835 -0.013362
1.05773 2.89176 22.45494 -0.041278 -0.005520 0.060875
4.48438 -0.07208 20.09684 -0.054920 0.043835 -0.013362
4.66296 7.84206 22.45494 -0.041278 -0.005520 0.060875
1.53154 6.16706 20.80864 -0.040336 -0.000282 -0.017219
1.60189 1.75105 21.50628 0.030652 0.014121 -0.025031
5.13678 1.21676 20.80864 -0.040336 -0.000282 -0.017219
5.20712 6.70135 21.50628 0.030652 0.014121 -0.025031
2.39230 5.13856 23.60282 -0.026673 -0.017290 0.034608
2.36023 2.67188 19.01817 0.022159 0.039067 -0.021505
5.99754 0.18827 23.60282 -0.026673 -0.017290 0.034608
5.96546 7.62217 19.01817 0.022159 0.039067 -0.021505
0.35565 0.19590 23.60043 0.002777 -0.010983 0.010523
0.38264 7.70888 18.96634 -0.044748 -0.025621 -0.023470
3.96089 5.14619 23.60043 0.002777 -0.010983 0.010523
3.98788 2.75858 18.96634 -0.044748 -0.025621 -0.023470
-----------------------------------------------------------------------------------
total drift: -0.001344 0.002711 0.001306
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7540263739 eV
energy without entropy= -500.6865048292 energy(sigma->0) = -500.72026560
d Force = 0.3362519E-02[ 0.294E-02, 0.378E-02] d Energy = 0.3369520E-02-0.700E-05
d Force = 0.1274252E+02[ 0.128E+02, 0.127E+02] d Ewald = 0.1274252E+02-0.424E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003370 1 .order -0.003363 -0.003780 -0.002945
(g-gl).g = 0.143E-01 g.g = 0.149E-01 gl.gl = 0.124E-01
g(Force) = 0.149E-01 g(Stress)= 0.000E+00 ortho =-0.427E-04
gamma = 1.15307
trial = 0.25374
opt step = 1.01497 (harmonic = 1.14831) maximal distance =0.01629350
next E = -500.759210 (d E = -0.00855)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7191854E-02 (-0.8842214E+00)
number of electron 320.0000000 magnetization
augmentation part 24.3002773 magnetization
free energy = -0.495799201764E+03 energy without entropy= -0.495732254172E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2542405E-01 (-0.1554450E-01)
number of electron 320.0000000 magnetization
augmentation part 24.2118509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1859
0.1859
free energy = -0.495824625815E+03 energy without entropy= -0.495760402706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2915782E-02 (-0.1230441E-01)
number of electron 320.0000000 magnetization
augmentation part 24.4050777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5047
0.9529 0.0566
free energy = -0.495827541597E+03 energy without entropy= -0.495779783791E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1555130E-01 (-0.2261530E-03)
number of electron 320.0000000 magnetization
augmentation part 24.2889098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
2.1165 0.9553 0.0564
free energy = -0.495811990301E+03 energy without entropy= -0.495744314056E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.4763373E-03 (-0.4058819E-03)
number of electron 320.0000000 magnetization
augmentation part 24.3112083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
2.1997 0.9521 0.0563 0.1822
free energy = -0.495812466638E+03 energy without entropy= -0.495746732368E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1134134E-02 (-0.1899856E-02)
number of electron 320.0000000 magnetization
augmentation part 24.3050727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7513
2.2995 0.9402 0.4105 0.0563 0.0499
free energy = -0.495813600772E+03 energy without entropy= -0.495748449252E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1657087E-02 (-0.6117438E-03)
number of electron 320.0000000 magnetization
augmentation part 24.3015739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
2.2949 0.9369 0.9369 0.3590 0.0564 0.0489
free energy = -0.495811943685E+03 energy without entropy= -0.495745330510E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.4774631E-04 (-0.1626344E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2893524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8256
2.3691 1.1277 1.1277 0.6952 0.3541 0.0564 0.0488
free energy = -0.495811895939E+03 energy without entropy= -0.495744284715E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3271019E-04 (-0.4296414E-05)
number of electron 320.0000000 magnetization
augmentation part 24.2947670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
2.4295 1.2235 1.2235 0.7315 0.7315 0.3554 0.0564 0.0489
free energy = -0.495811863229E+03 energy without entropy= -0.495744541002E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.6906957E-06 (-0.9276658E-06)
number of electron 320.0000000 magnetization
augmentation part 24.2947670 magnetization
free energy = -0.495811862538E+03 energy without entropy= -0.495744581086E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5966 2 -41.5966 3 -44.6466 4 -44.6466 5-100.0618
6 -96.2998 7-100.0618 8 -96.2998 9 -79.8106 10 -76.0935
11 -79.8106 12 -76.0936 13 -79.8258 14 -75.9381 15 -79.8258
16 -75.9380 17 -79.5137 18 -76.4954 19 -79.5137 20 -76.4954
21 -79.6703 22 -76.3315 23 -79.6703 24 -76.3316 25 -78.8530
26 -76.9941 27 -78.8530 28 -76.9941 29 -78.9156 30 -76.6562
31 -78.9156 32 -76.6562 33 -78.3974 34 -77.7661 35 -78.3973
36 -77.7661 37 -80.6055 38 -81.7899 39 -80.6055 40 -81.7899
41 -80.3912 42 -81.0137 43 -80.3912 44 -81.0137 45 -81.6202
46 -80.1086 47 -81.6202 48 -80.1086 49 -42.6990 50 -40.2569
51 -42.6990 52 -40.2569 53 -42.4338 54 -40.3838 55 -42.4338
56 -40.3838 57 -42.4322 58 -40.0514 59 -42.4322 60 -40.0514
61 -42.7013 62 -40.1391 63 -42.7013 64 -40.1392 65 -42.3948
66 -40.9604 67 -42.3948 68 -40.9604 69 -41.6049 70 -41.7401
71 -41.6049 72 -41.7401 73 -43.6236 74 -45.2546 75 -43.6236
76 -45.2546 77 -43.5737 78 -45.2757 79 -43.5737 80 -45.2757
81 -43.3627 82 -44.8239 83 -43.3627 84 -44.8239 85 -44.2139
86 -44.0577 87 -44.2139 88 -44.0577 89 -45.1863 90 -43.4924
91 -45.1863 92 -43.4924 93 -45.2155 94 -43.3871 95 -45.2155
96 -43.3871
E-fermi : -2.2131 XC(G=0): -4.4586 alpha+bet : -3.1374
Fermi energy: -2.2131230303
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4692 2.00000
2 -28.4574 2.00000
3 -26.4251 2.00000
4 -26.3945 2.00000
5 -26.1809 2.00000
6 -26.1593 2.00000
7 -25.6610 2.00000
8 -25.6552 2.00000
9 -25.2648 2.00000
10 -25.1772 2.00000
11 -25.0011 2.00000
12 -24.9781 2.00000
13 -24.8074 2.00000
14 -24.7961 2.00000
15 -24.7430 2.00000
16 -24.7291 2.00000
17 -24.3470 2.00000
18 -24.3301 2.00000
19 -24.2946 2.00000
20 -24.2513 2.00000
21 -24.1826 2.00000
22 -24.1220 2.00000
23 -23.6011 2.00000
24 -23.5342 2.00000
25 -23.4955 2.00000
26 -23.4770 2.00000
27 -23.0300 2.00000
28 -23.0170 2.00000
29 -22.3882 2.00000
30 -22.3822 2.00000
31 -21.7020 2.00000
32 -21.6408 2.00000
33 -21.4002 2.00000
34 -21.3270 2.00000
35 -20.7932 2.00000
36 -20.6829 2.00000
37 -20.5583 2.00000
38 -20.5540 2.00000
39 -20.3514 2.00000
40 -20.3436 2.00000
41 -14.7256 2.00000
42 -14.4091 2.00000
43 -14.1840 2.00000
44 -14.1628 2.00000
45 -14.0538 2.00000
46 -14.0431 2.00000
47 -13.5375 2.00000
48 -13.4784 2.00000
49 -13.3551 2.00000
50 -13.2441 2.00000
51 -13.2410 2.00000
52 -13.1303 2.00000
53 -12.9040 2.00000
54 -12.8246 2.00000
55 -12.2387 2.00000
56 -12.0781 2.00000
57 -11.8602 2.00000
58 -11.7756 2.00000
59 -11.7316 2.00000
60 -11.6671 2.00000
61 -11.5404 2.00000
62 -11.4729 2.00000
63 -11.4227 2.00000
64 -11.3833 2.00000
65 -11.1930 2.00000
66 -11.0959 2.00000
67 -11.0278 2.00000
68 -10.8670 2.00000
69 -10.8600 2.00000
70 -10.7044 2.00000
71 -10.6311 2.00000
72 -10.5854 2.00000
73 -10.4545 2.00000
74 -10.4540 2.00000
75 -10.3501 2.00000
76 -10.2661 2.00000
77 -10.1899 2.00000
78 -10.0154 2.00000
79 -9.9752 2.00000
80 -9.8573 2.00000
81 -9.7708 2.00000
82 -9.6374 2.00000
83 -9.5105 2.00000
84 -9.4918 2.00000
85 -9.4159 2.00000
86 -9.1013 2.00000
87 -9.0964 2.00000
88 -9.0415 2.00000
89 -8.8977 2.00000
90 -8.8714 2.00000
91 -8.8409 2.00000
92 -8.4489 2.00000
93 -8.3719 2.00000
94 -8.3400 2.00000
95 -8.3185 2.00000
96 -8.2463 2.00000
97 -8.2153 2.00000
98 -8.1459 2.00000
99 -8.1049 2.00000
100 -8.0769 2.00000
101 -8.0340 2.00000
102 -8.0259 2.00000
103 -8.0016 2.00000
104 -7.9559 2.00000
105 -7.8677 2.00000
106 -7.8425 2.00000
107 -7.8229 2.00000
108 -7.8137 2.00000
109 -7.7735 2.00000
110 -7.6801 2.00000
111 -7.5948 2.00000
112 -7.4681 2.00000
113 -7.4423 2.00000
114 -7.3411 2.00000
115 -7.3237 2.00000
116 -7.2776 2.00000
117 -7.2604 2.00000
118 -7.2454 2.00000
119 -7.1595 2.00000
120 -7.0848 2.00000
121 -7.0490 2.00000
122 -7.0039 2.00000
123 -6.5982 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289842
Edisp (eV): -4.94728
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76830.79386 76787.03605-83124.61159 -257.90729 1000.68369 392.33388
Hartree 81640.21015 81850.69267-75809.99580 -144.66254 473.08612 200.18880
E(xc) -1468.09848 -1470.21196 -1470.73112 -0.75938 3.04754 0.90863
Local ************************154655.52842 371.71234 -1330.05026 -537.85188
n-local -844.77103 -845.04445 -848.40800 1.20234 4.34353 1.28265
augment 207.19398 213.99740 214.90329 2.14039 -9.81506 -3.80313
Kinetic 6063.89933 6161.16168 6174.50578 28.62204 -143.74419 -53.25135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.66070 -6.93292 -6.20454 0.01560 0.15828 0.05548
-------------------------------------------------------------------------------------
Total 1.47569 0.69586 -2.27491 0.36351 -2.29034 -0.13692
in kB 1.27382 0.60066 -1.96371 0.31378 -1.97703 -0.11819
external pressure = -0.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
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length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.682E+02 -.319E+01 -.228E+03 0.748E+02 0.321E+01 0.233E+03 -.659E+01 -.192E-01 -.465E+01 0.273E-03 -.163E-03 -.320E-03
-.358E+02 0.309E+01 -.244E+02 0.419E+02 -.351E+01 0.200E+02 -.621E+01 0.392E+00 0.440E+01 0.240E-03 0.469E-04 -.273E-02
-.682E+02 -.319E+01 -.228E+03 0.748E+02 0.321E+01 0.233E+03 -.659E+01 -.192E-01 -.465E+01 0.273E-03 -.164E-03 -.320E-03
-.358E+02 0.309E+01 -.244E+02 0.419E+02 -.351E+01 0.200E+02 -.621E+01 0.392E+00 0.440E+01 0.242E-03 0.416E-04 -.275E-02
-----------------------------------------------------------------------------------------------
0.574E+02 -.152E+02 -.126E+03 0.391E-12 -.131E-12 0.236E-11 -.574E+02 0.152E+02 0.127E+03 0.384E-02 0.475E-02 -.564E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.070725 -0.028367 -1.362762
3.60523 4.95029 15.29500 -0.070725 -0.028367 -1.362762
6.77449 8.97244 21.15893 -0.031555 -0.033832 0.024481
3.16925 4.02214 21.15893 -0.031555 -0.033832 0.024481
3.21217 8.13111 18.39521 -0.044427 -0.055898 0.100134
3.99071 1.77351 12.34881 -0.474913 0.332131 -1.764229
6.81740 3.18081 18.39521 -0.044427 -0.055898 0.100134
0.38547 6.72381 12.34881 -0.474913 0.332131 -1.764229
0.71156 2.20426 18.68884 0.014292 -0.034244 -0.048817
6.53042 7.73288 12.04996 0.464920 -0.282074 0.334203
4.31679 7.15456 18.68884 0.014292 -0.034244 -0.048817
2.92519 2.78258 12.04996 0.464920 -0.282074 0.334203
3.15264 9.11802 19.53098 -0.014885 -0.026495 -0.026521
4.03060 0.75340 11.27865 0.007150 0.429792 0.535166
6.75787 4.16773 19.53098 -0.014885 -0.026495 -0.026521
0.42537 5.70369 11.27865 0.007150 0.429792 0.535166
3.50066 8.80366 17.11667 0.005150 0.020425 0.041128
3.67347 1.12733 13.66933 -0.003454 -0.378634 1.429665
7.10590 3.85336 17.11667 0.005150 0.020425 0.041128
0.06823 6.07763 13.66933 -0.003454 -0.378634 1.429665
1.91991 7.39945 18.33557 -0.008613 0.018225 -0.067955
5.31508 2.45511 12.46706 0.097291 0.079437 0.479239
5.52515 2.44916 18.33557 -0.008613 0.018225 -0.067955
1.70985 7.40541 12.46706 0.097291 0.079437 0.479239
1.58847 0.70781 16.38946 0.009797 0.100879 0.515384
5.62200 9.19278 14.20054 0.058255 0.090309 0.725225
5.19370 5.65810 16.38946 0.009797 0.100879 0.515384
2.01677 4.24249 14.20054 0.058255 0.090309 0.725225
2.37590 5.00233 16.95806 -0.182380 0.012030 0.447390
4.83457 4.89826 13.63194 -0.116237 -0.014789 0.673732
5.98113 0.05203 16.95806 -0.182380 0.012030 0.447390
1.22934 9.84856 13.63194 -0.116237 -0.014789 0.673732
0.40072 7.92713 15.79183 0.278417 0.192202 1.060925
6.80975 1.97346 14.79817 0.119996 0.093800 0.993999
4.00595 2.97683 15.79183 0.278417 0.192202 1.060925
3.20452 6.92376 14.79817 0.119996 0.093800 0.993999
1.03321 0.37998 20.52586 -0.037939 -0.003063 0.020296
1.06701 7.70592 22.04736 0.004033 -0.051297 0.038213
4.63844 5.33028 20.52586 -0.037939 -0.003063 0.020296
4.67225 2.75563 22.04736 0.004033 -0.051297 0.038213
1.67248 5.22356 20.60456 -0.062755 -0.026496 0.036346
1.88112 2.55903 22.02615 -0.039236 0.005664 0.056860
5.27772 0.27327 20.60456 -0.062755 -0.026496 0.036346
5.48635 7.50932 22.02615 -0.039236 0.005664 0.056860
3.17426 5.14764 23.01520 -0.043821 0.003408 0.085187
3.18846 2.80623 19.55333 0.052439 0.029070 -0.032842
6.77950 0.19735 23.01520 -0.043821 0.003408 0.085187
6.79370 7.75652 19.55333 0.052439 0.029070 -0.032842
1.35905 1.22616 17.19492 0.188516 -0.156234 -0.238747
5.85142 8.67443 13.39508 0.032632 -0.263512 -0.511495
4.96429 6.17645 17.19492 0.188516 -0.156234 -0.238747
2.24618 3.72414 13.39508 0.032632 -0.263512 -0.511495
2.33469 0.09726 16.61138 -0.192010 0.194549 -0.042998
4.87578 9.80333 13.97862 -0.125157 0.142415 -0.249311
5.93992 5.04756 16.61138 -0.192010 0.194549 -0.042998
1.27055 4.85303 13.97862 -0.125157 0.142415 -0.249311
1.51617 4.51888 16.87672 0.229730 0.131055 -0.089705
5.69430 5.38171 13.71328 0.126097 0.127685 -0.280111
5.12141 9.46917 16.87672 0.229730 0.131055 -0.089705
2.08906 0.43142 13.71328 0.126097 0.127685 -0.280111
2.18513 5.81929 17.47167 -0.031190 -0.127368 -0.121104
5.02534 4.08130 13.11833 0.006879 -0.139989 -0.292315
5.79037 0.86900 17.47167 -0.031190 -0.127368 -0.121104
1.42010 9.03159 13.11833 0.006879 -0.139989 -0.292315
0.98930 7.66266 16.53308 -0.241590 0.011827 -0.547198
6.22117 2.23793 14.05692 -0.152951 0.073413 -0.631431
4.59454 2.71236 16.53308 -0.241590 0.011827 -0.547198
2.61593 7.18823 14.05692 -0.152951 0.073413 -0.631431
0.26598 7.16896 15.18459 -0.032689 -0.408343 -0.676182
6.94449 2.73163 15.40541 -0.034577 -0.201198 -0.552904
3.87121 2.21866 15.18459 -0.032689 -0.408343 -0.676182
3.33926 7.68193 15.40541 -0.034577 -0.201198 -0.552904
0.72331 1.00433 19.79567 0.034242 0.045394 0.001338
0.61997 7.17589 22.74597 -0.026853 -0.015672 -0.035890
4.32854 5.95463 19.79567 0.034242 0.045394 0.001338
4.22520 2.22559 22.74597 -0.026853 -0.015672 -0.035890
1.83847 9.81939 20.12684 0.075888 -0.006040 -0.035924
1.90772 8.01542 22.45150 0.098421 0.082064 -0.003415
5.44370 4.86909 20.12684 0.075888 -0.006040 -0.035924
5.51296 3.06513 22.45150 0.098421 0.082064 -0.003415
0.87154 4.87494 20.10596 -0.001958 0.047286 0.013884
1.06298 2.88317 22.45499 0.002222 -0.000431 0.054707
4.47678 -0.07535 20.10596 -0.001958 0.047286 0.013884
4.66822 7.83347 22.45499 0.002222 -0.000431 0.054707
1.52981 6.16893 20.80315 -0.032975 -0.012520 -0.011645
1.60720 1.74997 21.50316 0.053948 0.000111 -0.037218
5.13504 1.21864 20.80315 -0.032975 -0.012520 -0.011645
5.21243 6.70027 21.50316 0.053948 0.000111 -0.037218
2.38893 5.13096 23.60738 0.092104 -0.014545 -0.034258
2.36159 2.67654 19.02141 0.074542 0.044562 0.025328
5.99417 0.18066 23.60738 0.092104 -0.014545 -0.034258
5.96683 7.62684 19.02141 0.074542 0.044562 0.025328
0.35791 0.19281 23.59965 -0.062498 -0.007593 -0.008782
0.38379 7.70768 18.96603 -0.061574 -0.019100 0.010926
3.96314 5.14311 23.59965 -0.062498 -0.007593 -0.008782
3.98902 2.75738 18.96603 -0.061574 -0.019100 0.010926
-----------------------------------------------------------------------------------
total drift: 0.001492 0.002856 -0.002840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7591445128 eV
energy without entropy= -500.6918630615 energy(sigma->0) = -500.72550379
d Force = 0.5112231E-02[ 0.139E-02, 0.883E-02] d Energy = 0.5118139E-02-0.591E-05
d Force = 0.3840883E+02[ 0.385E+02, 0.383E+02] d Ewald = 0.3840895E+02-0.126E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2607596E-02 (-0.1527144E+00)
number of electron 319.9999999 magnetization
augmentation part 24.2990318 magnetization
free energy = -0.495814470825E+03 energy without entropy= -0.495747429715E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6493799E-02 (-0.2815388E-02)
number of electron 319.9999999 magnetization
augmentation part 24.2393386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1092
0.1092
free energy = -0.495820964624E+03 energy without entropy= -0.495753505728E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.2888541E-02 (-0.2808486E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3300261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5033
0.9544 0.0521
free energy = -0.495818076083E+03 energy without entropy= -0.495754265006E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1419136E-02 (-0.3650161E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2923623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8632
1.4963 1.0413 0.0518
free energy = -0.495816656947E+03 energy without entropy= -0.495749170814E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2448275E-02 (-0.7971229E-03)
number of electron 319.9999999 magnetization
augmentation part 24.2954669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
1.8697 1.0186 0.0519 0.0495
free energy = -0.495819105222E+03 energy without entropy= -0.495753850296E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2479934E-02 (-0.5468459E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3003270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
2.0459 0.9747 0.5813 0.0517 0.0482
free energy = -0.495816625289E+03 energy without entropy= -0.495749690862E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2062093E-04 (-0.1525911E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2965085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7920
2.2416 1.0244 1.0244 0.3614 0.0517 0.0482
free energy = -0.495816604668E+03 energy without entropy= -0.495749436880E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1863122E-05 (-0.3718704E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2965085 magnetization
free energy = -0.495816606531E+03 energy without entropy= -0.495749185430E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5954 2 -41.5954 3 -44.6555 4 -44.6555 5-100.0682
6 -96.2965 7-100.0682 8 -96.2967 9 -79.8148 10 -76.0898
11 -79.8148 12 -76.0900 13 -79.8474 14 -75.9337 15 -79.8474
16 -75.9335 17 -79.5001 18 -76.4918 19 -79.5001 20 -76.4919
21 -79.6831 22 -76.3286 23 -79.6831 24 -76.3282 25 -78.8479
26 -76.9926 27 -78.8479 28 -76.9925 29 -78.9161 30 -76.6538
31 -78.9161 32 -76.6538 33 -78.3972 34 -77.7658 35 -78.3972
36 -77.7659 37 -80.6149 38 -81.7873 39 -80.6149 40 -81.7873
41 -80.4039 42 -81.0106 43 -80.4039 44 -81.0106 45 -81.6256
46 -80.1251 47 -81.6256 48 -80.1251 49 -42.6950 50 -40.2548
51 -42.6950 52 -40.2548 53 -42.4279 54 -40.3818 55 -42.4279
56 -40.3818 57 -42.4313 58 -40.0488 59 -42.4313 60 -40.0488
61 -42.7031 62 -40.1366 63 -42.7031 64 -40.1367 65 -42.3957
66 -40.9595 67 -42.3957 68 -40.9595 69 -41.6041 70 -41.7397
71 -41.6041 72 -41.7398 73 -43.6303 74 -45.2637 75 -43.6303
76 -45.2637 77 -43.5670 78 -45.2489 79 -43.5670 80 -45.2489
81 -43.3825 82 -44.8265 83 -43.3825 84 -44.8265 85 -44.2214
86 -44.0491 87 -44.2214 88 -44.0491 89 -45.2203 90 -43.5090
91 -45.2203 92 -43.5090 93 -45.2298 94 -43.4215 95 -45.2298
96 -43.4215
E-fermi : -2.2097 XC(G=0): -4.4559 alpha+bet : -3.1374
Fermi energy: -2.2097271609
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4733 2.00000
2 -28.4615 2.00000
3 -26.4218 2.00000
4 -26.3886 2.00000
5 -26.1990 2.00000
6 -26.1747 2.00000
7 -25.6605 2.00000
8 -25.6548 2.00000
9 -25.2697 2.00000
10 -25.1795 2.00000
11 -25.0139 2.00000
12 -24.9897 2.00000
13 -24.8041 2.00000
14 -24.7927 2.00000
15 -24.7646 2.00000
16 -24.7522 2.00000
17 -24.3439 2.00000
18 -24.3358 2.00000
19 -24.3006 2.00000
20 -24.2559 2.00000
21 -24.1897 2.00000
22 -24.1379 2.00000
23 -23.6007 2.00000
24 -23.5336 2.00000
25 -23.4921 2.00000
26 -23.4724 2.00000
27 -23.0300 2.00000
28 -23.0168 2.00000
29 -22.3877 2.00000
30 -22.3817 2.00000
31 -21.7001 2.00000
32 -21.6391 2.00000
33 -21.3978 2.00000
34 -21.3246 2.00000
35 -20.7900 2.00000
36 -20.6798 2.00000
37 -20.5550 2.00000
38 -20.5506 2.00000
39 -20.3476 2.00000
40 -20.3399 2.00000
41 -14.7333 2.00000
42 -14.4188 2.00000
43 -14.1840 2.00000
44 -14.1568 2.00000
45 -14.0730 2.00000
46 -14.0692 2.00000
47 -13.5392 2.00000
48 -13.4799 2.00000
49 -13.3613 2.00000
50 -13.2519 2.00000
51 -13.2479 2.00000
52 -13.1423 2.00000
53 -12.9130 2.00000
54 -12.8287 2.00000
55 -12.2379 2.00000
56 -12.0848 2.00000
57 -11.8622 2.00000
58 -11.7780 2.00000
59 -11.7397 2.00000
60 -11.6693 2.00000
61 -11.5399 2.00000
62 -11.4755 2.00000
63 -11.4262 2.00000
64 -11.3831 2.00000
65 -11.1929 2.00000
66 -11.0943 2.00000
67 -11.0308 2.00000
68 -10.8680 2.00000
69 -10.8589 2.00000
70 -10.7068 2.00000
71 -10.6303 2.00000
72 -10.5862 2.00000
73 -10.4582 2.00000
74 -10.4539 2.00000
75 -10.3489 2.00000
76 -10.2752 2.00000
77 -10.1880 2.00000
78 -10.0242 2.00000
79 -9.9826 2.00000
80 -9.8553 2.00000
81 -9.7782 2.00000
82 -9.6354 2.00000
83 -9.5248 2.00000
84 -9.5063 2.00000
85 -9.4137 2.00000
86 -9.1015 2.00000
87 -9.0963 2.00000
88 -9.0404 2.00000
89 -8.9005 2.00000
90 -8.8740 2.00000
91 -8.8407 2.00000
92 -8.4550 2.00000
93 -8.3776 2.00000
94 -8.3448 2.00000
95 -8.3168 2.00000
96 -8.2542 2.00000
97 -8.2191 2.00000
98 -8.1514 2.00000
99 -8.1068 2.00000
100 -8.0811 2.00000
101 -8.0390 2.00000
102 -8.0311 2.00000
103 -8.0032 2.00000
104 -7.9567 2.00000
105 -7.8764 2.00000
106 -7.8474 2.00000
107 -7.8257 2.00000
108 -7.8164 2.00000
109 -7.7756 2.00000
110 -7.6816 2.00000
111 -7.5966 2.00000
112 -7.4681 2.00000
113 -7.4439 2.00000
114 -7.3413 2.00000
115 -7.3246 2.00000
116 -7.2855 2.00000
117 -7.2578 2.00000
118 -7.2535 2.00000
119 -7.1579 2.00000
120 -7.0872 2.00000
121 -7.0606 2.00000
122 -7.0180 2.00000
123 -6.5972 2.00000
124 -6.4791 2.00000
125 -6.3392 2.00000
126 -6.2593 2.00000
127 -6.1935 2.00000
128 -6.1125 2.00000
129 -6.0527 2.00000
130 -6.0457 2.00000
131 -5.9746 2.00000
132 -5.9673 2.00000
133 -5.9039 2.00000
134 -5.8884 2.00000
135 -5.7762 2.00000
136 -5.7513 2.00000
137 -5.3929 2.00000
138 -5.1675 2.00000
139 -4.7433 2.00000
140 -4.7165 2.00000
141 -4.6880 2.00000
142 -4.6218 2.00000
143 -4.5038 2.00000
144 -4.4576 2.00000
145 -4.3369 2.00000
146 -4.2497 2.00000
147 -4.0902 2.00000
148 -4.0669 2.00000
149 -4.0630 2.00000
150 -4.0583 2.00000
151 -3.9525 2.00000
152 -3.8878 2.00000
153 -3.5800 2.00000
154 -3.5705 2.00000
155 -2.6120 2.00000
156 -2.5560 2.00000
157 -2.4983 2.00000
158 -2.3172 1.99764
159 -2.2910 1.97846
160 -2.2270 1.37421
161 -2.2243 1.32025
162 -1.3707 0.00000
163 -1.0305 0.00000
164 -0.2910 0.00000
165 0.1620 0.00000
166 0.4471 0.00000
167 0.7028 0.00000
168 1.0424 0.00000
169 1.2885 0.00000
170 1.4594 0.00000
171 1.5781 0.00000
172 1.7653 0.00000
173 1.9415 0.00000
174 2.0378 0.00000
175 2.0511 0.00000
176 2.3015 0.00000
177 2.4652 0.00000
178 2.5089 0.00000
179 2.6497 0.00000
180 2.7012 0.00000
181 2.7397 0.00000
182 2.7679 0.00000
183 2.8637 0.00000
184 3.0436 0.00000
185 3.1965 0.00000
186 3.2146 0.00000
187 3.4492 0.00000
188 3.5159 0.00000
189 3.6071 0.00000
190 3.6215 0.00000
191 3.7536 0.00000
192 3.7958 0.00000
193 3.8334 0.00000
194 3.8564 0.00000
195 3.9541 0.00000
196 4.0154 0.00000
197 4.0794 0.00000
198 4.1093 0.00000
199 4.2353 0.00000
200 4.3368 0.00000
201 4.3945 0.00000
202 4.4832 0.00000
203 4.4893 0.00000
204 4.5939 0.00000
205 4.5972 0.00000
206 4.7488 0.00000
207 4.8320 0.00000
208 4.8468 0.00000
209 4.9743 0.00000
210 5.0331 0.00000
211 5.0994 0.00000
212 5.1301 0.00000
213 5.1840 0.00000
214 5.2198 0.00000
215 5.3622 0.00000
216 5.4027 0.00000
217 5.4766 0.00000
218 5.5005 0.00000
219 5.5734 0.00000
220 5.5794 0.00000
221 5.5990 0.00000
222 5.7606 0.00000
223 5.8018 0.00000
224 5.8490 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4685 2.00000
2 -28.4626 2.00000
3 -26.4125 2.00000
4 -26.3958 2.00000
5 -26.1934 2.00000
6 -26.1812 2.00000
7 -25.6608 2.00000
8 -25.6580 2.00000
9 -25.2322 2.00000
10 -25.1789 2.00000
11 -25.0488 2.00000
12 -25.0354 2.00000
13 -24.8035 2.00000
14 -24.8004 2.00000
15 -24.7974 2.00000
16 -24.7948 2.00000
17 -24.3243 2.00000
18 -24.3197 2.00000
19 -24.2623 2.00000
20 -24.2257 2.00000
21 -24.1567 2.00000
22 -24.1228 2.00000
23 -23.6240 2.00000
24 -23.5945 2.00000
25 -23.4524 2.00000
26 -23.4371 2.00000
27 -23.0274 2.00000
28 -23.0208 2.00000
29 -22.3878 2.00000
30 -22.3848 2.00000
31 -21.6750 2.00000
32 -21.6431 2.00000
33 -21.3952 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: 1289864
Edisp (eV): -4.94667
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76809.46882 76765.16999-83101.86996 -258.21183 1002.76304 392.30385
Hartree 81616.95131 81827.45967-75786.26906 -145.00951 473.97108 200.42418
E(xc) -1468.12098 -1470.22656 -1470.74398 -0.76053 3.04846 0.91005
Local ************************154609.17667 372.36195 -1333.00761 -538.23087
n-local -844.74830 -845.02019 -848.49431 1.21326 4.44441 1.33630
augment 207.16737 213.98850 214.88449 2.14462 -9.80774 -3.80064
Kinetic 6063.72174 6161.16243 6174.52189 28.68106 -143.82467 -53.25957
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65976 -6.92771 -6.20073 0.01421 0.16059 0.05729
-------------------------------------------------------------------------------------
Total 1.35596 0.47697 -2.25633 0.43323 -2.25244 -0.25942
in kB 1.17047 0.41172 -1.94767 0.37396 -1.94431 -0.22393
external pressure = -0.12 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.335E+00 -.176E+01 0.136E+03 0.239E+00 0.169E+01 -.138E+03 0.283E-01 0.406E-01 0.401E+00 -.363E-03 -.932E-03 -.265E-01
-.335E+00 -.176E+01 0.136E+03 0.239E+00 0.169E+01 -.138E+03 0.283E-01 0.406E-01 0.401E+00 -.452E-03 -.760E-03 -.265E-01
-.107E+01 -.943E+00 -.280E+03 0.610E+00 0.119E+01 0.279E+03 0.437E+00 -.287E+00 0.147E+01 -.392E-03 0.278E-03 -.247E-01
-.107E+01 -.943E+00 -.280E+03 0.610E+00 0.119E+01 0.279E+03 0.437E+00 -.287E+00 0.147E+01 -.393E-03 0.282E-03 -.247E-01
0.104E+01 -.144E+02 -.267E+03 -.178E+01 0.149E+02 0.265E+03 0.763E+00 -.556E+00 0.255E+01 -.497E-03 0.471E-03 -.851E-01
0.362E+01 0.894E+01 0.984E+03 -.416E+01 -.924E+01 -.988E+03 0.820E-01 0.622E+00 0.232E+01 -.101E-01 0.134E-02 -.587E-01
0.104E+01 -.144E+02 -.267E+03 -.178E+01 0.149E+02 0.265E+03 0.763E+00 -.556E+00 0.255E+01 -.485E-03 0.482E-03 -.850E-01
0.362E+01 0.894E+01 0.984E+03 -.416E+01 -.924E+01 -.988E+03 0.820E-01 0.622E+00 0.232E+01 -.813E-02 0.245E-02 -.605E-01
-.152E+03 0.130E+03 -.345E+03 0.182E+03 -.155E+03 0.350E+03 -.296E+02 0.258E+02 -.572E+01 0.351E-02 -.331E-02 -.860E-01
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.149E+02 0.165E-01 -.212E-01 -.181E-01
-.152E+03 0.130E+03 -.345E+03 0.182E+03 -.155E+03 0.350E+03 -.296E+02 0.258E+02 -.572E+01 0.348E-02 -.328E-02 -.860E-01
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.149E+02 0.161E-01 -.207E-01 -.184E-01
0.807E+01 -.140E+03 -.679E+03 -.943E+01 0.165E+03 0.710E+03 0.134E+01 -.250E+02 -.303E+02 -.941E-03 -.238E-02 -.829E-01
-.773E+01 0.209E+03 0.125E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 -.233E-02 0.218E-01 0.261E-01
0.807E+01 -.140E+03 -.679E+03 -.943E+01 0.165E+03 0.710E+03 0.134E+01 -.250E+02 -.303E+02 -.932E-03 -.234E-02 -.828E-01
-.773E+01 0.209E+03 0.125E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 -.203E-02 0.225E-01 0.259E-01
-.554E+02 -.118E+03 0.230E+03 0.646E+02 0.137E+03 -.271E+03 -.921E+01 -.195E+02 0.408E+02 -.222E-02 0.199E-02 -.775E-01
0.665E+02 0.117E+03 0.541E+03 -.761E+02 -.134E+03 -.506E+03 0.958E+01 0.169E+02 -.332E+02 0.470E-02 0.122E-01 -.901E-01
-.554E+02 -.118E+03 0.230E+03 0.646E+02 0.137E+03 -.271E+03 -.921E+01 -.195E+02 0.408E+02 -.217E-02 0.204E-02 -.774E-01
0.665E+02 0.117E+03 0.541E+03 -.761E+02 -.134E+03 -.506E+03 0.958E+01 0.169E+02 -.332E+02 0.555E-02 0.137E-01 -.921E-01
0.202E+03 0.109E+03 -.239E+03 -.239E+03 -.132E+03 0.238E+03 0.369E+02 0.226E+02 0.149E+01 -.203E-02 -.267E-02 -.846E-01
-.271E+03 -.102E+03 0.990E+03 0.312E+03 0.120E+03 -.994E+03 -.406E+02 -.186E+02 0.375E+01 -.274E-01 -.138E-01 -.366E-01
0.202E+03 0.109E+03 -.239E+03 -.239E+03 -.132E+03 0.238E+03 0.369E+02 0.226E+02 0.149E+01 -.206E-02 -.267E-02 -.846E-01
-.271E+03 -.102E+03 0.990E+03 0.312E+03 0.120E+03 -.994E+03 -.406E+02 -.186E+02 0.375E+01 -.268E-01 -.140E-01 -.368E-01
-.230E+02 -.355E+02 0.221E+03 0.115E+02 0.421E+02 -.256E+03 0.115E+02 -.652E+01 0.362E+02 0.121E-02 -.504E-03 -.797E-01
0.289E+02 0.381E+02 0.598E+03 -.179E+02 -.444E+02 -.569E+03 -.109E+02 0.638E+01 -.292E+02 0.307E-02 -.329E-02 -.810E-01
-.230E+02 -.355E+02 0.221E+03 0.115E+02 0.421E+02 -.256E+03 0.115E+02 -.652E+01 0.362E+02 0.115E-02 -.322E-03 -.797E-01
0.289E+02 0.381E+02 0.598E+03 -.179E+02 -.444E+02 -.569E+03 -.109E+02 0.638E+01 -.292E+02 0.276E-02 -.218E-02 -.809E-01
-.299E+02 0.384E+02 0.562E+02 0.627E+02 -.517E+02 -.667E+02 -.329E+02 0.132E+02 0.111E+02 -.110E-02 0.275E-03 -.804E-01
0.381E+02 -.563E+02 0.776E+03 -.701E+02 0.700E+02 -.770E+03 0.318E+02 -.137E+02 -.523E+01 0.121E-02 -.679E-02 -.654E-01
-.299E+02 0.384E+02 0.562E+02 0.627E+02 -.517E+02 -.667E+02 -.329E+02 0.132E+02 0.111E+02 -.109E-02 0.153E-03 -.804E-01
0.381E+02 -.563E+02 0.776E+03 -.701E+02 0.700E+02 -.770E+03 0.318E+02 -.137E+02 -.523E+01 0.128E-02 -.886E-02 -.657E-01
0.424E+02 -.652E+01 0.270E+03 -.590E+02 0.368E+02 -.275E+03 0.169E+02 -.301E+02 0.622E+01 -.935E-04 -.174E-02 -.848E-01
-.560E+02 -.108E+01 0.543E+03 0.725E+02 -.295E+02 -.544E+03 -.164E+02 0.307E+02 0.187E+01 -.433E-02 0.285E-03 -.781E-01
0.424E+02 -.652E+01 0.270E+03 -.590E+02 0.368E+02 -.275E+03 0.169E+02 -.301E+02 0.622E+01 -.294E-03 -.172E-02 -.841E-01
-.560E+02 -.108E+01 0.543E+03 0.725E+02 -.295E+02 -.544E+03 -.164E+02 0.307E+02 0.187E+01 -.491E-02 0.580E-03 -.793E-01
0.426E+01 0.129E+02 -.774E+03 -.144E+02 -.148E+02 0.804E+03 0.102E+02 0.185E+01 -.300E+02 -.425E-02 0.721E-02 -.811E-01
-.385E+02 0.912E+01 -.969E+03 0.281E+02 -.482E+01 0.932E+03 0.105E+02 -.432E+01 0.369E+02 -.132E-01 0.172E-02 -.748E-01
0.426E+01 0.129E+02 -.774E+03 -.144E+02 -.148E+02 0.804E+03 0.102E+02 0.185E+01 -.300E+02 -.425E-02 0.723E-02 -.811E-01
-.385E+02 0.912E+01 -.969E+03 0.281E+02 -.482E+01 0.932E+03 0.105E+02 -.432E+01 0.369E+02 -.132E-01 0.174E-02 -.748E-01
-.935E+01 0.101E+01 -.755E+03 0.327E+02 -.194E+02 0.760E+03 -.234E+02 0.184E+02 -.545E+01 -.254E-02 -.332E-02 -.805E-01
-.355E+01 0.417E+01 -.103E+04 0.384E+02 0.525E+01 0.103E+04 -.349E+02 -.943E+01 -.432E+01 0.124E-01 -.435E-02 -.638E-01
-.935E+01 0.101E+01 -.755E+03 0.327E+02 -.194E+02 0.760E+03 -.234E+02 0.184E+02 -.545E+01 -.254E-02 -.333E-02 -.805E-01
-.355E+01 0.417E+01 -.103E+04 0.384E+02 0.525E+01 0.103E+04 -.349E+02 -.943E+01 -.432E+01 0.124E-01 -.437E-02 -.638E-01
0.425E+01 -.343E+02 -.106E+04 -.461E+01 0.397E+02 0.102E+04 0.366E+00 -.538E+01 0.388E+02 -.184E-02 -.430E-02 -.318E-01
-.992E+01 0.882E+01 -.516E+03 0.113E+02 -.887E+01 0.547E+03 -.136E+01 0.803E-01 -.307E+02 0.592E-02 0.197E-02 -.858E-01
0.425E+01 -.343E+02 -.106E+04 -.461E+01 0.397E+02 0.102E+04 0.366E+00 -.538E+01 0.388E+02 -.184E-02 -.431E-02 -.318E-01
-.992E+01 0.882E+01 -.516E+03 0.113E+02 -.887E+01 0.547E+03 -.136E+01 0.803E-01 -.307E+02 0.591E-02 0.194E-02 -.858E-01
0.428E+01 -.327E+02 -.464E+02 -.605E+01 0.368E+02 0.526E+02 0.199E+01 -.434E+01 -.636E+01 0.393E-04 0.129E-03 -.130E-01
0.660E+00 0.305E+02 0.183E+03 0.123E+01 -.350E+02 -.190E+03 -.189E+01 0.425E+01 0.644E+01 0.271E-02 -.259E-02 -.135E-01
0.428E+01 -.327E+02 -.464E+02 -.605E+01 0.368E+02 0.526E+02 0.199E+01 -.434E+01 -.636E+01 0.351E-04 0.141E-03 -.130E-01
0.661E+00 0.305E+02 0.183E+03 0.123E+01 -.350E+02 -.190E+03 -.189E+01 0.425E+01 0.644E+01 0.259E-02 -.237E-02 -.134E-01
-.480E+02 0.251E+02 0.164E+02 0.537E+02 -.297E+02 -.149E+02 -.592E+01 0.484E+01 -.148E+01 0.411E-03 -.278E-03 -.133E-01
0.465E+02 -.210E+02 0.121E+03 -.525E+02 0.259E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 -.424E-03 0.112E-02 -.132E-01
-.480E+02 0.251E+02 0.164E+02 0.537E+02 -.297E+02 -.149E+02 -.592E+01 0.484E+01 -.148E+01 0.406E-03 -.249E-03 -.132E-01
0.465E+02 -.210E+02 0.121E+03 -.525E+02 0.259E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 -.319E-03 0.127E-02 -.132E-01
0.472E+02 0.293E+02 0.246E+02 -.537E+02 -.332E+02 -.254E+02 0.670E+01 0.397E+01 0.773E+00 -.206E-03 0.404E-04 -.134E-01
-.422E+02 -.282E+02 0.115E+03 0.490E+02 0.323E+02 -.115E+03 -.664E+01 -.392E+01 -.637E+00 0.161E-02 0.858E-03 -.118E-01
0.472E+02 0.293E+02 0.246E+02 -.537E+02 -.332E+02 -.254E+02 0.670E+01 0.397E+01 0.773E+00 -.214E-03 0.203E-04 -.134E-01
-.422E+02 -.282E+02 0.115E+03 0.490E+02 0.323E+02 -.115E+03 -.664E+01 -.392E+01 -.637E+00 0.159E-02 0.625E-03 -.117E-01
0.173E+02 -.411E+02 -.403E+02 -.188E+02 0.476E+02 0.444E+02 0.139E+01 -.664E+01 -.418E+01 -.159E-03 0.171E-03 -.133E-01
-.184E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 -.973E-03 -.358E-02 -.962E-02
0.173E+02 -.411E+02 -.403E+02 -.188E+02 0.476E+02 0.444E+02 0.139E+01 -.664E+01 -.418E+01 -.159E-03 0.157E-03 -.133E-01
-.184E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 -.955E-03 -.412E-02 -.974E-02
-.297E+02 0.217E+02 -.244E+02 0.343E+02 -.237E+02 0.300E+02 -.479E+01 0.199E+01 -.613E+01 0.345E-04 -.165E-03 -.134E-01
0.219E+02 -.216E+02 0.158E+03 -.267E+02 0.236E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 -.225E-02 0.640E-04 -.135E-01
-.297E+02 0.217E+02 -.244E+02 0.343E+02 -.237E+02 0.300E+02 -.479E+01 0.199E+01 -.613E+01 0.165E-04 -.166E-03 -.133E-01
0.219E+02 -.216E+02 0.158E+03 -.267E+02 0.236E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 -.246E-02 0.142E-03 -.139E-01
0.149E+02 0.532E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 0.695E-04 -.898E-04 -.150E-01
-.162E+02 -.567E+02 0.338E+02 0.174E+02 0.628E+02 -.292E+02 -.129E+01 -.622E+01 -.507E+01 -.249E-03 0.253E-03 -.129E-01
0.149E+02 0.532E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 -.448E-05 -.177E-03 -.149E-01
-.162E+02 -.567E+02 0.338E+02 0.174E+02 0.628E+02 -.292E+02 -.129E+01 -.622E+01 -.507E+01 -.299E-03 0.276E-03 -.130E-01
0.222E+02 -.240E+02 -.585E+02 -.244E+02 0.284E+02 0.535E+02 0.225E+01 -.439E+01 0.506E+01 -.168E-03 -.350E-04 -.139E-01
0.316E+02 0.485E+02 -.235E+03 -.355E+02 -.529E+02 0.240E+03 0.383E+01 0.436E+01 -.558E+01 -.245E-02 -.113E-02 -.433E-02
0.222E+02 -.240E+02 -.585E+02 -.244E+02 0.284E+02 0.535E+02 0.225E+01 -.439E+01 0.506E+01 -.170E-03 -.319E-04 -.139E-01
0.316E+02 0.485E+02 -.235E+03 -.355E+02 -.529E+02 0.240E+03 0.383E+01 0.436E+01 -.558E+01 -.245E-02 -.113E-02 -.433E-02
-.414E+02 0.207E+02 -.934E+02 0.469E+02 -.238E+02 0.908E+02 -.554E+01 0.320E+01 0.266E+01 0.685E-05 0.456E-03 -.144E-01
-.747E+02 -.275E+02 -.205E+03 0.816E+02 0.301E+02 0.208E+03 -.684E+01 -.254E+01 -.311E+01 0.928E-03 0.825E-03 -.729E-02
-.414E+02 0.207E+02 -.934E+02 0.469E+02 -.238E+02 0.908E+02 -.554E+01 0.320E+01 0.266E+01 0.715E-05 0.459E-03 -.144E-01
-.747E+02 -.275E+02 -.205E+03 0.816E+02 0.301E+02 0.208E+03 -.684E+01 -.254E+01 -.311E+01 0.928E-03 0.827E-03 -.729E-02
0.397E+02 0.986E+01 -.846E+02 -.453E+02 -.124E+02 0.810E+02 0.561E+01 0.256E+01 0.355E+01 0.237E-03 0.308E-03 -.142E-01
0.714E+02 -.291E+02 -.211E+03 -.782E+02 0.319E+02 0.215E+03 0.669E+01 -.276E+01 -.363E+01 0.294E-03 0.215E-04 -.677E-02
0.397E+02 0.986E+01 -.846E+02 -.453E+02 -.124E+02 0.810E+02 0.561E+01 0.256E+01 0.355E+01 0.239E-03 0.307E-03 -.142E-01
0.714E+02 -.291E+02 -.211E+03 -.782E+02 0.319E+02 0.215E+03 0.669E+01 -.276E+01 -.363E+01 0.293E-03 0.193E-04 -.677E-02
0.975E+01 -.653E+02 -.143E+03 -.109E+02 0.733E+02 0.144E+03 0.110E+01 -.803E+01 -.166E+01 -.105E-03 -.512E-03 -.142E-01
0.123E+02 0.489E+02 -.129E+03 -.142E+02 -.549E+02 0.125E+03 0.185E+01 0.600E+01 0.389E+01 0.222E-03 -.984E-03 -.126E-01
0.975E+01 -.653E+02 -.143E+03 -.109E+02 0.733E+02 0.144E+03 0.110E+01 -.803E+01 -.166E+01 -.105E-03 -.517E-03 -.142E-01
0.123E+02 0.489E+02 -.129E+03 -.142E+02 -.549E+02 0.125E+03 0.185E+01 0.600E+01 0.389E+01 0.222E-03 -.986E-03 -.126E-01
0.688E+02 -.951E+00 -.228E+03 -.753E+02 0.823E+00 0.233E+03 0.654E+01 0.126E+00 -.471E+01 -.674E-03 -.781E-03 0.759E-03
0.372E+02 0.692E+01 -.253E+02 -.436E+02 -.790E+01 0.213E+02 0.651E+01 0.101E+01 0.404E+01 0.323E-03 -.667E-04 -.139E-01
0.688E+02 -.951E+00 -.228E+03 -.753E+02 0.823E+00 0.233E+03 0.654E+01 0.126E+00 -.471E+01 -.673E-03 -.782E-03 0.760E-03
0.372E+02 0.692E+01 -.253E+02 -.436E+02 -.790E+01 0.213E+02 0.651E+01 0.101E+01 0.404E+01 0.323E-03 -.684E-04 -.139E-01
-.685E+02 -.308E+01 -.228E+03 0.750E+02 0.309E+01 0.233E+03 -.663E+01 -.667E-02 -.465E+01 0.116E-02 -.704E-04 0.928E-03
-.359E+02 0.328E+01 -.240E+02 0.421E+02 -.373E+01 0.195E+02 -.624E+01 0.415E+00 0.445E+01 -.348E-03 0.532E-05 -.136E-01
-.685E+02 -.308E+01 -.228E+03 0.750E+02 0.309E+01 0.233E+03 -.663E+01 -.667E-02 -.465E+01 0.116E-02 -.695E-04 0.927E-03
-.359E+02 0.328E+01 -.240E+02 0.421E+02 -.373E+01 0.195E+02 -.624E+01 0.415E+00 0.445E+01 -.351E-03 0.812E-05 -.136E-01
-----------------------------------------------------------------------------------------------
0.575E+02 -.147E+02 -.123E+03 0.426E-13 0.313E-12 0.778E-11 -.575E+02 0.148E+02 0.126E+03 -.483E-01 -.472E-01 -.361E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.069131 -0.027719 -1.363208
3.60523 4.95029 15.29500 -0.069131 -0.027719 -1.363208
6.77519 8.97483 21.15970 -0.035401 -0.042602 0.033968
3.16995 4.02453 21.15970 -0.035401 -0.042602 0.033968
3.21085 8.12953 18.39828 0.019372 -0.046879 -0.024238
3.99071 1.77351 12.34881 -0.472902 0.334135 -1.755350
6.81609 3.17924 18.39828 0.019372 -0.046879 -0.024238
0.38547 6.72381 12.34881 -0.472902 0.334135 -1.755350
0.71295 2.20294 18.68674 -0.019015 -0.016096 -0.020825
6.53042 7.73288 12.04996 0.461663 -0.279242 0.330780
4.31818 7.15324 18.68674 -0.019015 -0.016096 -0.020825
2.92519 2.78258 12.04996 0.461663 -0.279242 0.330780
3.15114 9.11415 19.53491 -0.028356 -0.020503 0.005071
4.03060 0.75340 11.27865 0.006457 0.423348 0.525668
6.75637 4.16385 19.53491 -0.028356 -0.020503 0.005071
0.42537 5.70369 11.27865 0.006457 0.423348 0.525668
3.49913 8.80524 17.12008 -0.000584 0.006986 0.081349
3.67347 1.12733 13.66933 -0.003237 -0.378794 1.430397
7.10437 3.85495 17.12008 -0.000584 0.006986 0.081349
0.06823 6.07763 13.66933 -0.003237 -0.378794 1.430397
1.91968 7.39753 18.33429 -0.020949 0.005466 -0.039303
5.31508 2.45511 12.46706 0.100484 0.080371 0.478281
5.52491 2.44723 18.33429 -0.020949 0.005466 -0.039303
1.70985 7.40541 12.46706 0.100484 0.080371 0.478281
1.58847 0.70781 16.38946 0.007381 0.101521 0.511878
5.62200 9.19278 14.20054 0.058241 0.090354 0.726001
5.19370 5.65810 16.38946 0.007381 0.101521 0.511878
2.01677 4.24249 14.20054 0.058241 0.090354 0.726001
2.37590 5.00233 16.95806 -0.182773 0.008414 0.447287
4.83457 4.89826 13.63194 -0.116414 -0.014882 0.674077
5.98113 0.05203 16.95806 -0.182773 0.008414 0.447287
1.22934 9.84856 13.63194 -0.116414 -0.014882 0.674077
0.40072 7.92713 15.79183 0.278544 0.192037 1.062607
6.80975 1.97346 14.79817 0.120283 0.094846 0.995893
4.00595 2.97683 15.79183 0.278544 0.192037 1.062607
3.20452 6.92376 14.79817 0.120283 0.094846 0.995893
1.03328 0.38306 20.52799 0.011585 -0.040136 -0.009577
1.06759 7.70697 22.04689 0.086941 0.001767 0.039414
4.63852 5.33336 20.52799 0.011585 -0.040136 -0.009577
4.67283 2.75667 22.04689 0.086941 0.001767 0.039414
1.66916 5.22225 20.60853 -0.056368 -0.005184 0.037162
1.88321 2.55783 22.02702 -0.018202 -0.004931 0.034651
5.27439 0.27196 20.60853 -0.056368 -0.005184 0.037162
5.48844 7.50813 22.02702 -0.018202 -0.004931 0.034651
3.17281 5.14798 23.01762 0.012391 0.000975 -0.012898
3.19073 2.80780 19.55418 -0.008652 0.033204 0.007485
6.77804 0.19768 23.01762 0.012391 0.000975 -0.012898
6.79597 7.75810 19.55418 -0.008652 0.033204 0.007485
1.35905 1.22616 17.19492 0.187695 -0.154916 -0.239591
5.85142 8.67443 13.39508 0.032271 -0.263525 -0.511402
4.96429 6.17645 17.19492 0.187695 -0.154916 -0.239591
2.24618 3.72414 13.39508 0.032271 -0.263525 -0.511402
2.33469 0.09726 16.61138 -0.190264 0.191295 -0.039604
4.87578 9.80333 13.97862 -0.125506 0.142737 -0.249671
5.93992 5.04756 16.61138 -0.190264 0.191295 -0.039604
1.27055 4.85303 13.97862 -0.125506 0.142737 -0.249671
1.51617 4.51888 16.87672 0.227042 0.129913 -0.087390
5.69430 5.38171 13.71328 0.126237 0.127845 -0.280136
5.12141 9.46917 16.87672 0.227042 0.129913 -0.087390
2.08906 0.43142 13.71328 0.126237 0.127845 -0.280136
2.18513 5.81929 17.47167 -0.031175 -0.128590 -0.123724
5.02534 4.08130 13.11833 0.006765 -0.139472 -0.292477
5.79037 0.86900 17.47167 -0.031175 -0.128590 -0.123724
1.42010 9.03159 13.11833 0.006765 -0.139472 -0.292477
0.98930 7.66266 16.53308 -0.241359 0.012307 -0.549866
6.22117 2.23793 14.05692 -0.153371 0.073958 -0.631964
4.59454 2.71236 16.53308 -0.241359 0.012307 -0.549866
2.61593 7.18823 14.05692 -0.153371 0.073958 -0.631964
0.26598 7.16896 15.18459 -0.032987 -0.409004 -0.676859
6.94449 2.73163 15.40541 -0.034753 -0.200995 -0.552597
3.87121 2.21866 15.18459 -0.032987 -0.409004 -0.676859
3.33926 7.68193 15.40541 -0.034753 -0.200995 -0.552597
0.72336 1.00644 19.79686 0.036800 0.050220 -0.005557
0.61958 7.17940 22.74541 -0.043465 -0.041203 -0.005239
4.32860 5.95673 19.79686 0.036800 0.050220 -0.005557
4.22482 2.22910 22.74541 -0.043465 -0.041203 -0.005239
1.83816 9.81919 20.12715 0.029626 0.022688 -0.007893
1.90960 8.01739 22.45227 0.034517 0.057003 -0.032728
5.44340 4.86890 20.12715 0.029626 0.022688 -0.007893
5.51483 3.06709 22.45227 0.034517 0.057003 -0.032728
0.86873 4.87467 20.10955 -0.007074 0.032456 0.007670
1.06494 2.88003 22.45608 -0.017932 0.007086 0.064483
4.47396 -0.07562 20.10955 -0.007074 0.032456 0.007670
4.67017 7.83033 22.45608 -0.017932 0.007086 0.064483
1.52853 6.16937 20.80091 -0.026909 -0.017460 -0.005841
1.61019 1.74958 21.50129 0.054309 0.010373 -0.023061
5.13377 1.21907 20.80091 -0.026909 -0.017460 -0.005841
5.21543 6.69988 21.50129 0.054309 0.010373 -0.023061
2.38951 5.12790 23.60837 0.013680 -0.015143 0.033064
2.36355 2.67912 19.02309 0.060498 0.040141 0.019187
5.99475 0.17761 23.60837 0.013680 -0.015143 0.033064
5.96878 7.62941 19.02309 0.060498 0.040141 0.019187
0.35751 0.19154 23.59920 -0.037070 -0.005909 0.020413
0.38300 7.70686 18.96613 0.001065 -0.018261 -0.025788
3.96274 5.14184 23.59920 -0.037070 -0.005909 0.020413
3.98823 2.75657 18.96613 0.001065 -0.018261 -0.025788
-----------------------------------------------------------------------------------
total drift: 0.002339 0.000733 0.003005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7632814837 eV
energy without entropy= -500.6958603830 energy(sigma->0) = -500.72957093
d Force = 0.4128795E-02[ 0.276E-02, 0.550E-02] d Energy = 0.4136971E-02-0.818E-05
d Force = 0.2044953E+02[ 0.205E+02, 0.204E+02] d Ewald = 0.2044953E+02-0.288E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004137 1 .order -0.004129 -0.005501 -0.002757
(g-gl).g = 0.102E-01 g.g = 0.123E-01 gl.gl = 0.149E-01
g(Force) = 0.123E-01 g(Stress)= 0.000E+00 ortho = 0.183E-02
gamma = 0.68337
trial = 0.40599
opt step = 0.81396 (harmonic = 0.81396) maximal distance =0.00796340
next E = -500.764659 (d E = -0.00551)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1555659E-03 (-0.1541599E+00)
number of electron 319.9999999 magnetization
augmentation part 24.3008644 magnetization
free energy = -0.495816449102E+03 energy without entropy= -0.495749484969E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.9820708E-02 (-0.2894372E-02)
number of electron 319.9999999 magnetization
augmentation part 24.2238319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0908
0.0908
free energy = -0.495826269809E+03 energy without entropy= -0.495760259473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6722778E-02 (-0.3214180E-02)
number of electron 319.9999999 magnetization
augmentation part 24.3233300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5067
0.9586 0.0549
free energy = -0.495819547031E+03 energy without entropy= -0.495754772929E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.8572914E-03 (-0.3490032E-04)
number of electron 319.9999999 magnetization
augmentation part 24.2916670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9380
1.7440 1.0155 0.0545
free energy = -0.495818689740E+03 energy without entropy= -0.495751093140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1392857E-02 (-0.5016468E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3017873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
1.9295 1.0090 0.0547 0.0504
free energy = -0.495820082597E+03 energy without entropy= -0.495754433661E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1389895E-02 (-0.4130257E-03)
number of electron 319.9999999 magnetization
augmentation part 24.3043153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7808
2.1269 0.9138 0.7607 0.0545 0.0483
free energy = -0.495818692702E+03 energy without entropy= -0.495752088179E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7288221E-04 (-0.9843352E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2954903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
2.2640 1.0202 1.0202 0.4018 0.0545 0.0483
free energy = -0.495818619820E+03 energy without entropy= -0.495751266329E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5079615E-05 (-0.3501932E-05)
number of electron 319.9999999 magnetization
augmentation part 24.2954903 magnetization
free energy = -0.495818624899E+03 energy without entropy= -0.495751200787E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5932 2 -41.5932 3 -44.6647 4 -44.6647 5-100.0739
6 -96.2939 7-100.0738 8 -96.2937 9 -79.8183 10 -76.0874
11 -79.8183 12 -76.0872 13 -79.8682 14 -75.9304 15 -79.8682
16 -75.9306 17 -79.4864 18 -76.4895 19 -79.4864 20 -76.4894
21 -79.6950 22 -76.3246 23 -79.6950 24 -76.3249 25 -78.8416
26 -76.9906 27 -78.8416 28 -76.9906 29 -78.9156 30 -76.6511
31 -78.9156 32 -76.6511 33 -78.3962 34 -77.7648 35 -78.3962
36 -77.7647 37 -80.6242 38 -81.7842 39 -80.6242 40 -81.7842
41 -80.4167 42 -81.0073 43 -80.4167 44 -81.0072 45 -81.6310
46 -80.1417 47 -81.6310 48 -80.1417 49 -42.6895 50 -40.2527
51 -42.6895 52 -40.2527 53 -42.4206 54 -40.3797 55 -42.4206
56 -40.3797 57 -42.4293 58 -40.0462 59 -42.4293 60 -40.0461
61 -42.7037 62 -40.1339 63 -42.7037 64 -40.1338 65 -42.3958
66 -40.9578 67 -42.3958 68 -40.9577 69 -41.6026 70 -41.7386
71 -41.6026 72 -41.7385 73 -43.6367 74 -45.2727 75 -43.6367
76 -45.2727 77 -43.5600 78 -45.2217 79 -43.5600 80 -45.2217
81 -43.4027 82 -44.8291 83 -43.4027 84 -44.8291 85 -44.2287
86 -44.0403 87 -44.2287 88 -44.0403 89 -45.2549 90 -43.5256
91 -45.2549 92 -43.5256 93 -45.2439 94 -43.4565 95 -45.2439
96 -43.4565
E-fermi : -2.2068 XC(G=0): -4.4553 alpha+bet : -3.1374
Fermi energy: -2.2067751079
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4768 2.00000
2 -28.4649 2.00000
3 -26.4189 2.00000
4 -26.3828 2.00000
5 -26.2168 2.00000
6 -26.1895 2.00000
7 -25.6599 2.00000
8 -25.6544 2.00000
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10 -25.1818 2.00000
11 -25.0264 2.00000
12 -25.0010 2.00000
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14 -24.7900 2.00000
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17 -24.3446 2.00000
18 -24.3413 2.00000
19 -24.3022 2.00000
20 -24.2671 2.00000
21 -24.1878 2.00000
22 -24.1518 2.00000
23 -23.5993 2.00000
24 -23.5320 2.00000
25 -23.4874 2.00000
26 -23.4663 2.00000
27 -23.0291 2.00000
28 -23.0158 2.00000
29 -22.3863 2.00000
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31 -21.6980 2.00000
32 -21.6370 2.00000
33 -21.3951 2.00000
34 -21.3219 2.00000
35 -20.7873 2.00000
36 -20.6771 2.00000
37 -20.5520 2.00000
38 -20.5476 2.00000
39 -20.3448 2.00000
40 -20.3371 2.00000
41 -14.7406 2.00000
42 -14.4280 2.00000
43 -14.1866 2.00000
44 -14.1505 2.00000
45 -14.0952 2.00000
46 -14.0890 2.00000
47 -13.5406 2.00000
48 -13.4814 2.00000
49 -13.3676 2.00000
50 -13.2589 2.00000
51 -13.2545 2.00000
52 -13.1541 2.00000
53 -12.9218 2.00000
54 -12.8325 2.00000
55 -12.2361 2.00000
56 -12.0910 2.00000
57 -11.8636 2.00000
58 -11.7796 2.00000
59 -11.7476 2.00000
60 -11.6704 2.00000
61 -11.5392 2.00000
62 -11.4776 2.00000
63 -11.4289 2.00000
64 -11.3823 2.00000
65 -11.1921 2.00000
66 -11.0921 2.00000
67 -11.0336 2.00000
68 -10.8684 2.00000
69 -10.8577 2.00000
70 -10.7085 2.00000
71 -10.6291 2.00000
72 -10.5868 2.00000
73 -10.4626 2.00000
74 -10.4533 2.00000
75 -10.3473 2.00000
76 -10.2835 2.00000
77 -10.1861 2.00000
78 -10.0328 2.00000
79 -9.9898 2.00000
80 -9.8533 2.00000
81 -9.7853 2.00000
82 -9.6332 2.00000
83 -9.5391 2.00000
84 -9.5207 2.00000
85 -9.4112 2.00000
86 -9.1011 2.00000
87 -9.0953 2.00000
88 -9.0387 2.00000
89 -8.9029 2.00000
90 -8.8765 2.00000
91 -8.8397 2.00000
92 -8.4609 2.00000
93 -8.3827 2.00000
94 -8.3493 2.00000
95 -8.3140 2.00000
96 -8.2619 2.00000
97 -8.2225 2.00000
98 -8.1566 2.00000
99 -8.1084 2.00000
100 -8.0871 2.00000
101 -8.0441 2.00000
102 -8.0341 2.00000
103 -8.0040 2.00000
104 -7.9572 2.00000
105 -7.8849 2.00000
106 -7.8519 2.00000
107 -7.8280 2.00000
108 -7.8190 2.00000
109 -7.7772 2.00000
110 -7.6828 2.00000
111 -7.5976 2.00000
112 -7.4679 2.00000
113 -7.4447 2.00000
114 -7.3412 2.00000
115 -7.3256 2.00000
116 -7.2936 2.00000
117 -7.2614 2.00000
118 -7.2554 2.00000
119 -7.1562 2.00000
120 -7.0905 2.00000
121 -7.0705 2.00000
122 -7.0321 2.00000
123 -6.5959 2.00000
124 -6.4783 2.00000
125 -6.3373 2.00000
126 -6.2653 2.00000
127 -6.2044 2.00000
128 -6.1162 2.00000
129 -6.0517 2.00000
130 -6.0445 2.00000
131 -5.9755 2.00000
132 -5.9680 2.00000
133 -5.9033 2.00000
134 -5.8862 2.00000
135 -5.7722 2.00000
136 -5.7495 2.00000
137 -5.3914 2.00000
138 -5.1656 2.00000
139 -4.7409 2.00000
140 -4.7138 2.00000
141 -4.6856 2.00000
142 -4.6193 2.00000
143 -4.5018 2.00000
144 -4.4558 2.00000
145 -4.3345 2.00000
146 -4.2469 2.00000
147 -4.0873 2.00000
148 -4.0642 2.00000
149 -4.0602 2.00000
150 -4.0555 2.00000
151 -3.9502 2.00000
152 -3.8857 2.00000
153 -3.5774 2.00000
154 -3.5679 2.00000
155 -2.6092 2.00000
156 -2.5531 2.00000
157 -2.4955 2.00000
158 -2.3145 1.99770
159 -2.2881 1.97862
160 -2.2239 1.37246
161 -2.2214 1.32134
162 -1.3720 0.00000
163 -1.0209 0.00000
164 -0.2926 0.00000
165 0.1660 0.00000
166 0.4414 0.00000
167 0.7039 0.00000
168 1.0545 0.00000
169 1.2908 0.00000
170 1.4589 0.00000
171 1.5810 0.00000
172 1.7579 0.00000
173 1.9371 0.00000
174 2.0334 0.00000
175 2.0567 0.00000
176 2.3029 0.00000
177 2.4676 0.00000
178 2.5083 0.00000
179 2.6485 0.00000
180 2.6966 0.00000
181 2.7354 0.00000
182 2.7655 0.00000
183 2.8561 0.00000
184 3.0400 0.00000
185 3.1886 0.00000
186 3.2068 0.00000
187 3.4432 0.00000
188 3.5110 0.00000
189 3.6080 0.00000
190 3.6189 0.00000
191 3.7528 0.00000
192 3.7912 0.00000
193 3.8286 0.00000
194 3.8548 0.00000
195 3.9542 0.00000
196 4.0077 0.00000
197 4.0712 0.00000
198 4.1124 0.00000
199 4.2313 0.00000
200 4.3375 0.00000
201 4.3986 0.00000
202 4.4874 0.00000
203 4.4930 0.00000
204 4.5926 0.00000
205 4.6002 0.00000
206 4.7485 0.00000
207 4.8254 0.00000
208 4.8496 0.00000
209 4.9648 0.00000
210 5.0266 0.00000
211 5.0993 0.00000
212 5.1308 0.00000
213 5.1821 0.00000
214 5.2186 0.00000
215 5.3583 0.00000
216 5.4010 0.00000
217 5.4698 0.00000
218 5.5007 0.00000
219 5.5688 0.00000
220 5.5727 0.00000
221 5.5960 0.00000
222 5.7513 0.00000
223 5.8018 0.00000
224 5.8541 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.4720 2.00000
2 -28.4661 2.00000
3 -26.4090 2.00000
4 -26.3909 2.00000
5 -26.2103 2.00000
6 -26.1965 2.00000
7 -25.6603 2.00000
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10 -25.1803 2.00000
11 -25.0631 2.00000
12 -25.0484 2.00000
13 -24.8246 2.00000
14 -24.8171 2.00000
15 -24.7981 2.00000
16 -24.7924 2.00000
17 -24.3148 2.00000
18 -24.3138 2.00000
19 -24.2773 2.00000
20 -24.2458 2.00000
21 -24.1585 2.00000
22 -24.1343 2.00000
23 -23.6225 2.00000
24 -23.5924 2.00000
25 -23.4476 2.00000
26 -23.4320 2.00000
27 -23.0265 2.00000
28 -23.0198 2.00000
29 -22.3864 2.00000
30 -22.3834 2.00000
31 -21.6730 2.00000
32 -21.6410 2.00000
33 -21.3925 2.00000
34 -21.3591 2.00000
35 -20.7566 2.00000
36 -20.7051 2.00000
37 -20.5438 2.00000
38 -20.5397 2.00000
39 -20.3441 2.00000
40 -20.3402 2.00000
41 -14.7760 2.00000
42 -14.6532 2.00000
43 -14.1753 2.00000
44 -14.1559 2.00000
45 -14.0835 2.00000
46 -14.0781 2.00000
47 -13.5404 2.00000
48 -13.5005 2.00000
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50 -13.2877 2.00000
51 -13.2626 2.00000
52 -13.1092 2.00000
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54 -12.6670 2.00000
55 -12.2286 2.00000
56 -12.2067 2.00000
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60 -11.6027 2.00000
61 -11.5529 2.00000
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66 -11.1527 2.00000
67 -10.9877 2.00000
68 -10.9380 2.00000
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70 -10.8271 2.00000
71 -10.5554 2.00000
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91 -8.6942 2.00000
92 -8.5279 2.00000
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115 -7.3083 2.00000
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125 -6.3138 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: 1289874
Edisp (eV): -4.94607
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76787.98882 76743.14314-83078.96146 -258.49354 1004.84449 392.25863
Hartree 81594.61067 81805.29448-75763.12790 -145.44577 474.94358 200.70161
E(xc) -1468.14137 -1470.23929 -1470.75499 -0.76152 3.04941 0.91151
Local ************************154563.25838 373.16148 -1336.11420 -538.70041
n-local -844.76057 -845.03454 -848.61863 1.23688 4.54058 1.37654
augment 207.15674 213.99784 214.88233 2.14432 -9.79814 -3.79282
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65874 -6.92243 -6.19682 0.01280 0.16294 0.05912
-------------------------------------------------------------------------------------
Total 1.43961 0.42321 -2.13245 0.53969 -2.25426 -0.40690
in kB 1.24268 0.36532 -1.84074 0.46587 -1.94588 -0.35124
external pressure = -0.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
0.576E+02 -.144E+02 -.122E+03 0.455E-12 -.227E-12 0.381E-11 -.576E+02 0.144E+02 0.126E+03 -.926E-02 -.442E-01 -.396E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.067491 -0.027041 -1.363178
3.60523 4.95029 15.29500 -0.067491 -0.027041 -1.363178
6.77589 8.97723 21.16047 -0.039187 -0.051365 0.042794
3.17065 4.02693 21.16047 -0.039187 -0.051365 0.042794
3.20954 8.12795 18.40137 0.083819 -0.037894 -0.149848
3.99071 1.77351 12.34881 -0.474401 0.333969 -1.755490
6.81477 3.17766 18.40137 0.083819 -0.037894 -0.149848
0.38547 6.72381 12.34881 -0.474401 0.333969 -1.755490
0.71434 2.20162 18.68463 -0.052694 0.002513 0.007471
6.53042 7.73288 12.04996 0.461055 -0.278247 0.330907
4.31957 7.15191 18.68463 -0.052694 0.002513 0.007471
2.92519 2.78258 12.04996 0.461055 -0.278247 0.330907
3.14963 9.11025 19.53887 -0.041853 -0.015277 0.036833
4.03060 0.75340 11.27865 0.007641 0.422549 0.524968
6.75487 4.15996 19.53887 -0.041853 -0.015277 0.036833
0.42537 5.70369 11.27865 0.007641 0.422549 0.524968
3.49760 8.80683 17.12350 -0.006064 -0.005891 0.120528
3.67347 1.12733 13.66933 -0.003262 -0.379116 1.431818
7.10283 3.85654 17.12350 -0.006064 -0.005891 0.120528
0.06823 6.07763 13.66933 -0.003262 -0.379116 1.431818
1.91944 7.39559 18.33300 -0.032685 -0.006977 -0.010663
5.31508 2.45511 12.46706 0.100289 0.080258 0.477736
5.52467 2.44530 18.33300 -0.032685 -0.006977 -0.010663
1.70985 7.40541 12.46706 0.100289 0.080258 0.477736
1.58847 0.70781 16.38946 0.004932 0.102168 0.507811
5.62200 9.19278 14.20054 0.058151 0.090579 0.726791
5.19370 5.65810 16.38946 0.004932 0.102168 0.507811
2.01677 4.24249 14.20054 0.058151 0.090579 0.726791
2.37590 5.00233 16.95806 -0.182999 0.004709 0.446980
4.83457 4.89826 13.63194 -0.116624 -0.015177 0.673945
5.98113 0.05203 16.95806 -0.182999 0.004709 0.446980
1.22934 9.84856 13.63194 -0.116624 -0.015177 0.673945
0.40072 7.92713 15.79183 0.278629 0.192114 1.064105
6.80975 1.97346 14.79817 0.120550 0.095704 0.997456
4.00595 2.97683 15.79183 0.278629 0.192114 1.064105
3.20452 6.92376 14.79817 0.120550 0.095704 0.997456
1.03336 0.38615 20.53014 0.060677 -0.077108 -0.039268
1.06818 7.70802 22.04642 0.170097 0.054403 0.041769
4.63859 5.33645 20.53014 0.060677 -0.077108 -0.039268
4.67341 2.75772 22.04642 0.170097 0.054403 0.041769
1.66582 5.22094 20.61252 -0.050459 0.018158 0.039296
1.88531 2.55663 22.02790 0.001808 -0.015142 0.013126
5.27105 0.27064 20.61252 -0.050459 0.018158 0.039296
5.49055 7.50692 22.02790 0.001808 -0.015142 0.013126
3.17134 5.14831 23.02005 0.069733 -0.000325 -0.110951
3.19301 2.80939 19.55504 -0.070061 0.037815 0.048466
6.77658 0.19802 23.02005 0.069733 -0.000325 -0.110951
6.79825 7.75969 19.55504 -0.070061 0.037815 0.048466
1.35905 1.22616 17.19492 0.186908 -0.153653 -0.240504
5.85142 8.67443 13.39508 0.032560 -0.263847 -0.511748
4.96429 6.17645 17.19492 0.186908 -0.153653 -0.240504
2.24618 3.72414 13.39508 0.032560 -0.263847 -0.511748
2.33469 0.09726 16.61138 -0.188550 0.188068 -0.036110
4.87578 9.80333 13.97862 -0.125696 0.142989 -0.249779
5.93992 5.04756 16.61138 -0.188550 0.188068 -0.036110
1.27055 4.85303 13.97862 -0.125696 0.142989 -0.249779
1.51617 4.51888 16.87672 0.224424 0.128776 -0.084995
5.69430 5.38171 13.71328 0.126376 0.127899 -0.279977
5.12141 9.46917 16.87672 0.224424 0.128776 -0.084995
2.08906 0.43142 13.71328 0.126376 0.127899 -0.279977
2.18513 5.81929 17.47167 -0.031072 -0.129866 -0.126382
5.02534 4.08130 13.11833 0.006721 -0.139203 -0.292594
5.79037 0.86900 17.47167 -0.031072 -0.129866 -0.126382
1.42010 9.03159 13.11833 0.006721 -0.139203 -0.292594
0.98930 7.66266 16.53308 -0.241083 0.012786 -0.552474
6.22117 2.23793 14.05692 -0.153686 0.074496 -0.632251
4.59454 2.71236 16.53308 -0.241083 0.012786 -0.552474
2.61593 7.18823 14.05692 -0.153686 0.074496 -0.632251
0.26598 7.16896 15.18459 -0.033266 -0.409613 -0.677239
6.94449 2.73163 15.40541 -0.034886 -0.200787 -0.552116
3.87121 2.21866 15.18459 -0.033266 -0.409613 -0.677239
3.33926 7.68193 15.40541 -0.034886 -0.200787 -0.552116
0.72342 1.00855 19.79805 0.039463 0.055208 -0.012546
0.61919 7.18292 22.74486 -0.059986 -0.065554 0.024272
4.32866 5.95884 19.79805 0.039463 0.055208 -0.012546
4.22443 2.23263 22.74486 -0.059986 -0.065554 0.024272
1.83785 9.81899 20.12746 -0.015939 0.051455 0.020055
1.91148 8.01936 22.45305 -0.030933 0.031259 -0.063293
5.44309 4.86870 20.12746 -0.015939 0.051455 0.020055
5.51672 3.06907 22.45305 -0.030933 0.031259 -0.063293
0.86590 4.87440 20.11317 -0.012496 0.017357 0.001352
1.06691 2.87688 22.45718 -0.036051 0.013457 0.073094
4.47114 -0.07589 20.11317 -0.012496 0.017357 0.001352
4.67214 7.82717 22.45718 -0.036051 0.013457 0.073094
1.52725 6.16981 20.79867 -0.020541 -0.024390 -0.000371
1.61320 1.74919 21.49941 0.054665 0.020821 -0.008789
5.13248 1.21951 20.79867 -0.020541 -0.024390 -0.000371
5.21843 6.69949 21.49941 0.054665 0.020821 -0.008789
2.39009 5.12483 23.60936 -0.063989 -0.016687 0.100616
2.36551 2.68170 19.02477 0.046248 0.035755 0.013027
5.99532 0.17454 23.60936 -0.063989 -0.016687 0.100616
5.97075 7.63200 19.02477 0.046248 0.035755 0.013027
0.35710 0.19026 23.59874 -0.013242 -0.004319 0.048605
0.38220 7.70605 18.96624 0.064449 -0.017787 -0.063256
3.96234 5.14056 23.59874 -0.013242 -0.004319 0.048605
3.98744 2.75575 18.96624 0.064449 -0.017787 -0.063256
-----------------------------------------------------------------------------------
total drift: -0.001185 -0.000230 0.001149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7646954797 eV
energy without entropy= -500.6972713669 energy(sigma->0) = -500.73098342
d Force = 0.1396085E-02[ 0.217E-04, 0.277E-02] d Energy = 0.1413996E-02-0.179E-04
d Force = 0.2059839E+02[ 0.206E+02, 0.206E+02] d Ewald = 0.2059839E+02-0.641E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2080464E-02 (-0.7196398E-01)
number of electron 320.0000000 magnetization
augmentation part 24.2985136 magnetization
free energy = -0.495820700283E+03 energy without entropy= -0.495753550394E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2301898E-02 (-0.1296981E-02)
number of electron 320.0000000 magnetization
augmentation part 24.2655977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1721
0.1721
free energy = -0.495823002181E+03 energy without entropy= -0.495754716796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.7110719E-03 (-0.1350301E-02)
number of electron 320.0000000 magnetization
augmentation part 24.3376043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5008
0.9520 0.0497
free energy = -0.495823713253E+03 energy without entropy= -0.495760961734E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1961248E-02 (-0.2274051E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2962226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.1196 0.9922 0.0496
free energy = -0.495821752005E+03 energy without entropy= -0.495754474971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3622952E-04 (-0.4496053E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2980362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8313
2.1714 0.9907 0.0496 0.1134
free energy = -0.495821788234E+03 energy without entropy= -0.495754655061E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.3310126E-04 (-0.1533607E-03)
number of electron 320.0000000 magnetization
augmentation part 24.2979192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7438
2.2600 0.9793 0.3830 0.0496 0.0470
free energy = -0.495821821336E+03 energy without entropy= -0.495754714685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.6860902E-04 (-0.4001021E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2968916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
2.2950 0.8461 0.8461 0.3580 0.0496 0.0470
free energy = -0.495821752727E+03 energy without entropy= -0.495754547358E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1003838E-05 (-0.8360323E-06)
number of electron 320.0000000 magnetization
augmentation part 24.2968916 magnetization
free energy = -0.495821753730E+03 energy without entropy= -0.495754424032E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5939 2 -41.5939 3 -44.6692 4 -44.6692 5-100.0768
6 -96.2922 7-100.0768 8 -96.2922 9 -79.8247 10 -76.0849
11 -79.8247 12 -76.0849 13 -79.8665 14 -75.9277 15 -79.8665
16 -75.9277 17 -79.4918 18 -76.4885 19 -79.4918 20 -76.4886
21 -79.6977 22 -76.3237 23 -79.6977 24 -76.3236 25 -78.8419
26 -76.9908 27 -78.8419 28 -76.9908 29 -78.9179 30 -76.6508
31 -78.9179 32 -76.6508 33 -78.3971 34 -77.7675 35 -78.3971
36 -77.7675 37 -80.6258 38 -81.7804 39 -80.6258 40 -81.7804
41 -80.4222 42 -81.0055 43 -80.4222 44 -81.0055 45 -81.6319
46 -80.1511 47 -81.6319 48 -80.1511 49 -42.6899 50 -40.2523
51 -42.6899 52 -40.2523 53 -42.4218 54 -40.3796 55 -42.4218
56 -40.3796 57 -42.4329 58 -40.0457 59 -42.4329 60 -40.0457
61 -42.7053 62 -40.1332 63 -42.7053 64 -40.1332 65 -42.3968
66 -40.9590 67 -42.3968 68 -40.9590 69 -41.6031 70 -41.7425
71 -41.6031 72 -41.7424 73 -43.6341 74 -45.2632 75 -43.6341
76 -45.2632 77 -43.5592 78 -45.2235 79 -43.5592 80 -45.2235
81 -43.4114 82 -44.8252 83 -43.4114 84 -44.8252 85 -44.2353
86 -44.0372 87 -44.2353 88 -44.0372 89 -45.2530 90 -43.5436
91 -45.2530 92 -43.5436 93 -45.2481 94 -43.4626 95 -45.2481
96 -43.4626
E-fermi : -2.2046 XC(G=0): -4.4556 alpha+bet : -3.1374
Fermi energy: -2.2046478348
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.4693 2.00000
3 -26.4150 2.00000
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157 -2.4942 2.00000
158 -2.3126 1.99773
159 -2.2863 1.97906
160 -2.2220 1.37653
161 -2.2194 1.32372
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164 -0.2925 0.00000
165 0.1674 0.00000
166 0.4397 0.00000
167 0.7026 0.00000
168 1.0576 0.00000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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36 -20.7040 2.00000
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40 -20.3380 2.00000
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44 -14.1571 2.00000
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51 -13.2647 2.00000
52 -13.1116 2.00000
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k-point 3 : 0.0000 0.5000 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: 1289866
Edisp (eV): -4.94560
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76773.87479 76729.71108-83064.22905 -259.19138 1004.82308 392.31832
Hartree 81581.39326 81792.64055-75749.28095 -145.94368 475.43482 200.74171
E(xc) -1468.15396 -1470.24408 -1470.75894 -0.76308 3.04707 0.91104
Local ************************154534.82906 374.38654 -1336.75118 -538.71766
n-local -844.80824 -845.08183 -848.63855 1.22159 4.49189 1.35261
augment 207.17281 214.01358 214.88852 2.14326 -9.79282 -3.79645
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65839 -6.91911 -6.19442 0.01180 0.16397 0.06027
-------------------------------------------------------------------------------------
Total 1.54829 0.53855 -1.98168 0.57724 -2.31659 -0.32112
in kB 1.33649 0.46488 -1.71059 0.49828 -1.99968 -0.27719
external pressure = 0.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.690E+02 -.514E+00 -.228E+03 -.756E+02 0.337E+00 0.233E+03 0.659E+01 0.173E+00 -.475E+01 -.497E-03 -.454E-03 0.670E-03
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-.359E+02 0.361E+01 -.236E+02 0.422E+02 -.409E+01 0.190E+02 -.626E+01 0.453E+00 0.451E+01 -.152E-03 0.113E-04 -.813E-02
-----------------------------------------------------------------------------------------------
0.578E+02 -.141E+02 -.124E+03 -.156E-12 0.202E-12 -.164E-11 -.578E+02 0.141E+02 0.126E+03 -.995E-02 -.298E-01 -.209E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.066756 -0.027725 -1.364411
3.60523 4.95029 15.29500 -0.066756 -0.027725 -1.364411
6.77604 8.97838 21.16128 -0.037636 -0.050988 0.045486
3.17081 4.02808 21.16128 -0.037636 -0.050988 0.045486
3.20932 8.12666 18.40223 0.061643 -0.023679 -0.114143
3.99071 1.77351 12.34881 -0.474594 0.333997 -1.764216
6.81455 3.17637 18.40223 0.061643 -0.023679 -0.114143
0.38547 6.72381 12.34881 -0.474594 0.333997 -1.764216
0.71484 2.20079 18.68335 -0.055198 -0.001873 0.019547
6.53042 7.73288 12.04996 0.463402 -0.280920 0.334001
4.32007 7.15109 18.68335 -0.055198 -0.001873 0.019547
2.92519 2.78258 12.04996 0.463402 -0.280920 0.334001
3.14836 9.10765 19.54166 -0.039349 -0.036183 0.024551
4.03060 0.75340 11.27865 0.006869 0.426452 0.531120
6.75360 4.15736 19.54166 -0.039349 -0.036183 0.024551
0.42537 5.70369 11.27865 0.006869 0.426452 0.531120
3.49657 8.80780 17.12657 0.006564 0.011742 0.080894
3.67347 1.12733 13.66933 -0.003132 -0.379396 1.433488
7.10181 3.85751 17.12657 0.006564 0.011742 0.080894
0.06823 6.07763 13.66933 -0.003132 -0.379396 1.433488
1.91904 7.39431 18.33210 -0.025203 -0.011105 -0.002303
5.31508 2.45511 12.46706 0.099818 0.080019 0.480880
5.52428 2.44401 18.33210 -0.025203 -0.011105 -0.002303
1.70985 7.40541 12.46706 0.099818 0.080019 0.480880
1.58847 0.70781 16.38946 0.005691 0.101041 0.505496
5.62200 9.19278 14.20054 0.057766 0.090927 0.727802
5.19370 5.65810 16.38946 0.005691 0.101041 0.505496
2.01677 4.24249 14.20054 0.057766 0.090927 0.727802
2.37590 5.00233 16.95806 -0.185330 -0.000410 0.445415
4.83457 4.89826 13.63194 -0.116694 -0.014648 0.674697
5.98113 0.05203 16.95806 -0.185330 -0.000410 0.445415
1.22934 9.84856 13.63194 -0.116694 -0.014648 0.674697
0.40072 7.92713 15.79183 0.278580 0.192542 1.064507
6.80975 1.97346 14.79817 0.121730 0.096931 1.000498
4.00595 2.97683 15.79183 0.278580 0.192542 1.064507
3.20452 6.92376 14.79817 0.121730 0.096931 1.000498
1.03385 0.38756 20.53121 0.052965 -0.067173 -0.054954
1.06981 7.70909 22.04643 0.136696 0.041258 0.046115
4.63909 5.33785 20.53121 0.052965 -0.067173 -0.054954
4.67504 2.75880 22.04643 0.136696 0.041258 0.046115
1.66331 5.22023 20.61536 -0.038028 0.017674 0.040991
1.88667 2.55575 22.02855 0.000642 -0.006628 0.014710
5.26855 0.26994 20.61536 -0.038028 0.017674 0.040991
5.49190 7.50604 22.02855 0.000642 -0.006628 0.014710
3.17092 5.14852 23.02078 0.051314 -0.001073 -0.112514
3.19395 2.81068 19.55594 -0.049617 0.037807 0.050007
6.77616 0.19823 23.02078 0.051314 -0.001073 -0.112514
6.79918 7.76098 19.55594 -0.049617 0.037807 0.050007
1.35905 1.22616 17.19492 0.187191 -0.153971 -0.240475
5.85142 8.67443 13.39508 0.033157 -0.264460 -0.512734
4.96429 6.17645 17.19492 0.187191 -0.153971 -0.240475
2.24618 3.72414 13.39508 0.033157 -0.264460 -0.512734
2.33469 0.09726 16.61138 -0.190915 0.189448 -0.034789
4.87578 9.80333 13.97862 -0.125952 0.143362 -0.250213
5.93992 5.04756 16.61138 -0.190915 0.189448 -0.034789
1.27055 4.85303 13.97862 -0.125952 0.143362 -0.250213
1.51617 4.51888 16.87672 0.227108 0.130462 -0.084249
5.69430 5.38171 13.71328 0.126374 0.127993 -0.280245
5.12141 9.46917 16.87672 0.227108 0.130462 -0.084249
2.08906 0.43142 13.71328 0.126374 0.127993 -0.280245
2.18513 5.81929 17.47167 -0.032108 -0.128606 -0.126259
5.02534 4.08130 13.11833 0.006706 -0.140238 -0.293061
5.79037 0.86900 17.47167 -0.032108 -0.128606 -0.126259
1.42010 9.03159 13.11833 0.006706 -0.140238 -0.293061
0.98930 7.66266 16.53308 -0.240788 0.012624 -0.552580
6.22117 2.23793 14.05692 -0.154855 0.075253 -0.633755
4.59454 2.71236 16.53308 -0.240788 0.012624 -0.552580
2.61593 7.18823 14.05692 -0.154855 0.075253 -0.633755
0.26598 7.16896 15.18459 -0.033477 -0.409975 -0.678069
6.94449 2.73163 15.40541 -0.035225 -0.201529 -0.554342
3.87121 2.21866 15.18459 -0.033477 -0.409975 -0.678069
3.33926 7.68193 15.40541 -0.035225 -0.201529 -0.554342
0.72375 1.01030 19.79872 0.046544 0.043887 -0.003238
0.61850 7.18468 22.74468 -0.040410 -0.051298 0.008690
4.32899 5.96060 19.79872 0.046544 0.043887 -0.003238
4.22374 2.23439 22.74468 -0.040410 -0.051298 0.008690
1.83754 9.81925 20.12781 -0.017424 0.050745 0.022038
1.91246 8.02085 22.45307 -0.021515 0.031178 -0.053383
5.44277 4.86895 20.12781 -0.017424 0.050745 0.022038
5.51769 3.07056 22.45307 -0.021515 0.031178 -0.053383
0.86401 4.87436 20.11548 -0.023230 0.004096 -0.006107
1.06790 2.87496 22.45842 -0.026790 0.007105 0.066075
4.46924 -0.07593 20.11548 -0.023230 0.004096 -0.006107
4.67313 7.82526 22.45842 -0.026790 0.007105 0.066075
1.52627 6.16991 20.79724 -0.017720 -0.012817 0.005650
1.61552 1.74910 21.49815 0.049742 0.020859 -0.002371
5.13151 1.21961 20.79724 -0.017720 -0.012817 0.005650
5.22076 6.69939 21.49815 0.049742 0.020859 -0.002371
2.38998 5.12275 23.61074 -0.056279 -0.016160 0.093375
2.36711 2.68361 19.02594 0.019963 0.030708 0.000227
5.99522 0.17245 23.61074 -0.056279 -0.016160 0.093375
5.97234 7.63391 19.02594 0.019963 0.030708 0.000227
0.35675 0.18941 23.59881 -0.001453 -0.003643 0.056990
0.38217 7.70540 18.96583 0.069213 -0.013612 -0.054839
3.96198 5.13971 23.59881 -0.001453 -0.003643 0.056990
3.98741 2.75510 18.96583 0.069213 -0.013612 -0.054839
-----------------------------------------------------------------------------------
total drift: -0.000285 -0.001698 0.001865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7673583515 eV
energy without entropy= -500.7000286531 energy(sigma->0) = -500.73369350
d Force = 0.2666357E-02[ 0.240E-02, 0.294E-02] d Energy = 0.2662872E-02 0.348E-05
d Force = 0.1281368E+02[ 0.128E+02, 0.128E+02] d Ewald = 0.1281368E+02 0.477E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002663 1 .order -0.002666 -0.002937 -0.002396
(g-gl).g = 0.209E-01 g.g = 0.191E-01 gl.gl = 0.123E-01
g(Force) = 0.191E-01 g(Stress)= 0.000E+00 ortho = 0.532E-04
gamma = 1.69967
trial = 0.15313
opt step = 0.61251 (harmonic = 0.83194) maximal distance =0.01228949
next E = -500.772673 (d E = -0.00798)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3274612E-02 (-0.6477075E+00)
number of electron 320.0000003 magnetization
augmentation part 24.3017019 magnetization
free energy = -0.495818478115E+03 energy without entropy= -0.495751575691E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1706522E-01 (-0.1148525E-01)
number of electron 320.0000003 magnetization
augmentation part 24.2273089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2353
0.2353
free energy = -0.495835543330E+03 energy without entropy= -0.495769315747E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1477058E-01 (-0.1196421E-01)
number of electron 320.0000003 magnetization
augmentation part 24.4236234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5083
0.9607 0.0559
free energy = -0.495850313913E+03 energy without entropy= -0.495809059906E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2257773E-01 (-0.2378046E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2975601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
1.4951 0.9956 0.0559
free energy = -0.495827736187E+03 energy without entropy= -0.495760622906E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1334289E-01 (-0.3743218E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2863563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
2.2141 0.9820 0.0553 0.0541
free energy = -0.495841079076E+03 energy without entropy= -0.495782817339E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.1330278E-01 (-0.2100217E-02)
number of electron 320.0000003 magnetization
augmentation part 24.3006719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
2.2622 0.9509 0.4955 0.0550 0.0550
free energy = -0.495827776301E+03 energy without entropy= -0.495760884170E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1930589E-04 (-0.3464870E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2950451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
2.2938 0.8320 0.8320 0.4743 0.0550 0.0550
free energy = -0.495827795607E+03 energy without entropy= -0.495760566715E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6794398E-06 (-0.1097940E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2943336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
2.4013 1.1281 1.1281 0.6851 0.3585 0.0550 0.0550
free energy = -0.495827796286E+03 energy without entropy= -0.495760422652E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1487492E-04 (-0.2263617E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2979322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
2.4980 1.3012 1.3012 0.7691 0.7691 0.3530 0.0550 0.0550
free energy = -0.495827781411E+03 energy without entropy= -0.495760652188E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.5822221E-07 (-0.1151924E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2979322 magnetization
free energy = -0.495827781353E+03 energy without entropy= -0.495760684341E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
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91 -45.2463 92 -43.5958 93 -45.2615 94 -43.4780 95 -45.2615
96 -43.4780
E-fermi : -2.1984 XC(G=0): -4.4573 alpha+bet : -3.1374
Fermi energy: -2.1984184249
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 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: 1289900
Edisp (eV): -4.94423
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76731.43020 76689.35743-83020.01459 -261.25033 1004.71420 392.50314
Hartree 81539.97579 81752.89899-75706.38371 -147.46417 476.80393 200.82289
E(xc) -1468.18762 -1470.25401 -1470.76601 -0.76767 3.04012 0.90934
Local ************************154448.02369 378.10796 -1338.43882 -538.73751
n-local -844.87982 -845.17354 -848.68619 1.18711 4.36088 1.27281
augment 207.19429 214.04458 214.90151 2.13581 -9.78253 -3.80519
Kinetic 6064.08800 6161.82523 6174.68355 28.74978 -143.34205 -53.08755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65712 -6.90904 -6.18704 0.00875 0.16714 0.06377
-------------------------------------------------------------------------------------
Total 1.72759 0.71877 -1.69012 0.70726 -2.47713 -0.05830
in kB 1.49126 0.62045 -1.45892 0.61051 -2.13827 -0.05033
external pressure = 0.22 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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0.465E+02 -.210E+02 0.121E+03 -.525E+02 0.259E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 0.461E-03 -.210E-03 0.245E-02
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0.465E+02 -.210E+02 0.121E+03 -.525E+02 0.259E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 0.594E-03 -.791E-03 0.270E-02
0.475E+02 0.296E+02 0.247E+02 -.540E+02 -.334E+02 -.255E+02 0.670E+01 0.397E+01 0.772E+00 0.168E-03 0.117E-04 0.264E-02
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0.475E+02 0.296E+02 0.247E+02 -.540E+02 -.334E+02 -.255E+02 0.670E+01 0.397E+01 0.772E+00 0.150E-03 0.114E-03 0.266E-02
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0.173E+02 -.408E+02 -.402E+02 -.188E+02 0.473E+02 0.443E+02 0.139E+01 -.664E+01 -.418E+01 0.342E-04 0.369E-04 0.246E-02
-.184E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.184E+03 -.141E+01 0.657E+01 0.426E+01 -.353E-03 -.186E-03 0.161E-02
0.173E+02 -.408E+02 -.402E+02 -.188E+02 0.473E+02 0.443E+02 0.139E+01 -.664E+01 -.418E+01 0.207E-04 0.102E-03 0.241E-02
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0.218E+02 -.216E+02 0.158E+03 -.267E+02 0.237E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 0.263E-03 -.581E-04 0.226E-02
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0.218E+02 -.216E+02 0.158E+03 -.267E+02 0.237E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 0.607E-03 -.103E-03 0.283E-02
0.149E+02 0.532E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 0.321E-04 0.301E-03 0.326E-02
-.162E+02 -.570E+02 0.335E+02 0.175E+02 0.630E+02 -.290E+02 -.129E+01 -.622E+01 -.507E+01 -.731E-05 -.185E-03 0.255E-02
0.149E+02 0.532E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 0.764E-04 0.359E-03 0.291E-02
-.162E+02 -.570E+02 0.335E+02 0.175E+02 0.630E+02 -.290E+02 -.129E+01 -.622E+01 -.507E+01 0.576E-04 -.128E-03 0.273E-02
0.222E+02 -.237E+02 -.589E+02 -.243E+02 0.280E+02 0.539E+02 0.223E+01 -.433E+01 0.501E+01 0.646E-04 0.130E-03 0.127E-02
0.320E+02 0.480E+02 -.234E+03 -.359E+02 -.523E+02 0.240E+03 0.390E+01 0.429E+01 -.553E+01 0.212E-03 0.268E-03 -.348E-04
0.222E+02 -.237E+02 -.589E+02 -.243E+02 0.280E+02 0.539E+02 0.223E+01 -.433E+01 0.501E+01 0.646E-04 0.116E-03 0.128E-02
0.320E+02 0.480E+02 -.234E+03 -.359E+02 -.523E+02 0.240E+03 0.390E+01 0.429E+01 -.553E+01 0.211E-03 0.268E-03 -.367E-04
-.406E+02 0.206E+02 -.928E+02 0.460E+02 -.238E+02 0.902E+02 -.544E+01 0.321E+01 0.265E+01 0.186E-03 0.677E-04 0.119E-02
-.745E+02 -.276E+02 -.205E+03 0.814E+02 0.302E+02 0.208E+03 -.683E+01 -.256E+01 -.311E+01 -.278E-03 0.357E-04 0.132E-03
-.406E+02 0.206E+02 -.928E+02 0.460E+02 -.238E+02 0.902E+02 -.544E+01 0.321E+01 0.265E+01 0.184E-03 0.551E-04 0.119E-02
-.745E+02 -.276E+02 -.205E+03 0.814E+02 0.302E+02 0.208E+03 -.683E+01 -.256E+01 -.311E+01 -.278E-03 0.348E-04 0.129E-03
0.399E+02 0.969E+01 -.843E+02 -.457E+02 -.123E+02 0.806E+02 0.567E+01 0.256E+01 0.361E+01 -.658E-04 0.113E-03 0.132E-02
0.714E+02 -.286E+02 -.211E+03 -.781E+02 0.313E+02 0.215E+03 0.669E+01 -.270E+01 -.365E+01 0.117E-03 0.121E-04 0.250E-03
0.399E+02 0.969E+01 -.843E+02 -.457E+02 -.123E+02 0.806E+02 0.567E+01 0.256E+01 0.361E+01 -.681E-04 0.126E-03 0.132E-02
0.714E+02 -.286E+02 -.211E+03 -.781E+02 0.313E+02 0.215E+03 0.669E+01 -.270E+01 -.365E+01 0.118E-03 0.125E-04 0.253E-03
0.912E+01 -.657E+02 -.141E+03 -.102E+02 0.738E+02 0.142E+03 0.104E+01 -.810E+01 -.147E+01 -.221E-03 -.199E-03 0.712E-03
0.117E+02 0.482E+02 -.128E+03 -.135E+02 -.541E+02 0.124E+03 0.179E+01 0.593E+01 0.394E+01 0.127E-03 -.375E-04 0.474E-03
0.912E+01 -.657E+02 -.141E+03 -.102E+02 0.738E+02 0.142E+03 0.104E+01 -.810E+01 -.147E+01 -.222E-03 -.191E-03 0.706E-03
0.117E+02 0.482E+02 -.128E+03 -.135E+02 -.541E+02 0.124E+03 0.179E+01 0.593E+01 0.394E+01 0.126E-03 -.395E-04 0.478E-03
0.688E+02 0.953E-02 -.228E+03 -.754E+02 -.239E+00 0.233E+03 0.657E+01 0.227E+00 -.475E+01 0.319E-03 -.926E-04 -.362E-03
0.381E+02 0.666E+01 -.252E+02 -.448E+02 -.765E+01 0.210E+02 0.661E+01 0.100E+01 0.411E+01 0.100E-03 -.340E-04 0.175E-02
0.688E+02 0.953E-02 -.228E+03 -.754E+02 -.239E+00 0.233E+03 0.657E+01 0.227E+00 -.475E+01 0.319E-03 -.921E-04 -.362E-03
0.381E+02 0.666E+01 -.252E+02 -.448E+02 -.765E+01 0.210E+02 0.661E+01 0.100E+01 0.411E+01 0.955E-04 -.313E-04 0.177E-02
-.689E+02 -.267E+01 -.228E+03 0.756E+02 0.265E+01 0.233E+03 -.671E+01 0.388E-01 -.465E+01 -.245E-03 -.657E-04 -.330E-03
-.356E+02 0.402E+01 -.232E+02 0.419E+02 -.454E+01 0.186E+02 -.623E+01 0.498E+00 0.453E+01 -.349E-04 -.497E-04 0.186E-02
-.689E+02 -.267E+01 -.228E+03 0.756E+02 0.265E+01 0.233E+03 -.671E+01 0.388E-01 -.465E+01 -.245E-03 -.662E-04 -.330E-03
-.356E+02 0.402E+01 -.232E+02 0.419E+02 -.454E+01 0.186E+02 -.623E+01 0.498E+00 0.453E+01 -.340E-04 -.538E-04 0.183E-02
-----------------------------------------------------------------------------------------------
0.583E+02 -.132E+02 -.127E+03 -.661E-12 0.437E-12 0.457E-11 -.583E+02 0.132E+02 0.126E+03 -.604E-02 0.293E-01 0.547E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.064805 -0.029958 -1.367923
3.60523 4.95029 15.29500 -0.064805 -0.029958 -1.367923
6.77652 8.98184 21.16370 -0.033277 -0.049721 0.052940
3.17128 4.03154 21.16370 -0.033277 -0.049721 0.052940
3.20865 8.12280 18.40481 -0.005507 0.016682 -0.002992
3.99071 1.77351 12.34881 -0.477601 0.332223 -1.783780
6.81389 3.17250 18.40481 -0.005507 0.016682 -0.002992
0.38547 6.72381 12.34881 -0.477601 0.332223 -1.783780
0.71633 2.19831 18.67948 -0.064840 -0.013373 0.055333
6.53042 7.73288 12.04996 0.466579 -0.283306 0.339828
4.32157 7.14861 18.67948 -0.064840 -0.013373 0.055333
2.92519 2.78258 12.04996 0.466579 -0.283306 0.339828
3.14456 9.09986 19.55004 -0.031450 -0.098406 -0.014826
4.03060 0.75340 11.27865 0.007205 0.433622 0.542970
6.74979 4.14957 19.55004 -0.031450 -0.098406 -0.014826
0.42537 5.70369 11.27865 0.007205 0.433622 0.542970
3.49349 8.81072 17.13579 0.045662 0.066376 -0.042604
3.67347 1.12733 13.66933 -0.003036 -0.381478 1.440421
7.09873 3.86042 17.13579 0.045662 0.066376 -0.042604
0.06823 6.07763 13.66933 -0.003036 -0.381478 1.440421
1.91786 7.39045 18.32940 -0.001432 -0.022350 0.022597
5.31508 2.45511 12.46706 0.100481 0.080100 0.486524
5.52310 2.44015 18.32940 -0.001432 -0.022350 0.022597
1.70985 7.40541 12.46706 0.100481 0.080100 0.486524
1.58847 0.70781 16.38946 0.008129 0.097720 0.498601
5.62200 9.19278 14.20054 0.057017 0.091617 0.731920
5.19370 5.65810 16.38946 0.008129 0.097720 0.498601
2.01677 4.24249 14.20054 0.057017 0.091617 0.731920
2.37590 5.00233 16.95806 -0.192082 -0.015799 0.440365
4.83457 4.89826 13.63194 -0.117364 -0.013801 0.677238
5.98113 0.05203 16.95806 -0.192082 -0.015799 0.440365
1.22934 9.84856 13.63194 -0.117364 -0.013801 0.677238
0.40072 7.92713 15.79183 0.278331 0.193939 1.066197
6.80975 1.97346 14.79817 0.124975 0.100343 1.009745
4.00595 2.97683 15.79183 0.278331 0.193939 1.066197
3.20452 6.92376 14.79817 0.124975 0.100343 1.009745
1.03534 0.39177 20.53444 0.032158 -0.038379 -0.101795
1.07469 7.71231 22.04646 0.036213 0.002309 0.058207
4.64058 5.34206 20.53444 0.032158 -0.038379 -0.101795
4.67993 2.76201 22.04646 0.036213 0.002309 0.058207
1.65580 5.21811 20.62387 -0.001523 0.021439 0.048520
1.89073 2.55311 22.03052 -0.003174 0.016889 0.019169
5.26104 0.26782 20.62387 -0.001523 0.021439 0.048520
5.49597 7.50340 22.03052 -0.003174 0.016889 0.019169
3.16967 5.14915 23.02296 -0.003787 -0.003290 -0.116973
3.19676 2.81456 19.55865 0.012819 0.037315 0.054205
6.77490 0.19886 23.02296 -0.003787 -0.003290 -0.116973
6.80200 7.76486 19.55865 0.012819 0.037315 0.054205
1.35905 1.22616 17.19492 0.188040 -0.154991 -0.240105
5.85142 8.67443 13.39508 0.034966 -0.266586 -0.515850
4.96429 6.17645 17.19492 0.188040 -0.154991 -0.240105
2.24618 3.72414 13.39508 0.034966 -0.266586 -0.515850
2.33469 0.09726 16.61138 -0.197790 0.193355 -0.030772
4.87578 9.80333 13.97862 -0.127185 0.144888 -0.251625
5.93992 5.04756 16.61138 -0.197790 0.193355 -0.030772
1.27055 4.85303 13.97862 -0.127185 0.144888 -0.251625
1.51617 4.51888 16.87672 0.234879 0.135280 -0.081961
5.69430 5.38171 13.71328 0.127052 0.128575 -0.281078
5.12141 9.46917 16.87672 0.234879 0.135280 -0.081961
2.08906 0.43142 13.71328 0.127052 0.128575 -0.281078
2.18513 5.81929 17.47167 -0.035198 -0.124817 -0.125463
5.02534 4.08130 13.11833 0.006528 -0.142282 -0.294493
5.79037 0.86900 17.47167 -0.035198 -0.124817 -0.125463
1.42010 9.03159 13.11833 0.006528 -0.142282 -0.294493
0.98930 7.66266 16.53308 -0.239874 0.012094 -0.552494
6.22117 2.23793 14.05692 -0.158272 0.077450 -0.638233
4.59454 2.71236 16.53308 -0.239874 0.012094 -0.552494
2.61593 7.18823 14.05692 -0.158272 0.077450 -0.638233
0.26598 7.16896 15.18459 -0.034116 -0.411259 -0.680956
6.94449 2.73163 15.40541 -0.036166 -0.203441 -0.560559
3.87121 2.21866 15.18459 -0.034116 -0.411259 -0.680956
3.33926 7.68193 15.40541 -0.036166 -0.203441 -0.560559
0.72474 1.01557 19.80073 0.067580 0.009866 0.024443
0.61643 7.18998 22.74415 0.018699 -0.010160 -0.036408
4.32998 5.96586 19.80073 0.067580 0.009866 0.024443
4.22166 2.23968 22.74415 0.018699 -0.010160 -0.036408
1.83659 9.82001 20.12885 -0.022789 0.049199 0.028497
1.91537 8.02532 22.45316 0.009186 0.032206 -0.022009
5.44182 4.86971 20.12885 -0.022789 0.049199 0.028497
5.52061 3.07503 22.45316 0.009186 0.032206 -0.022009
0.85833 4.87423 20.12243 -0.055414 -0.035745 -0.028616
1.07086 2.86922 22.46214 -0.000459 -0.010979 0.045791
4.46356 -0.07606 20.12243 -0.055414 -0.035745 -0.028616
4.67610 7.81952 22.46214 -0.000459 -0.010979 0.045791
1.52336 6.17021 20.79294 -0.008226 0.016413 0.021943
1.62249 1.74881 21.49436 0.035147 0.021710 0.017529
5.12860 1.21991 20.79294 -0.008226 0.016413 0.021943
5.22772 6.69910 21.49436 0.035147 0.021710 0.017529
2.38967 5.11650 23.61487 -0.034969 -0.014167 0.072248
2.37190 2.68935 19.02946 -0.059880 0.015778 -0.038372
5.99491 0.16621 23.61487 -0.034969 -0.014167 0.072248
5.97713 7.63965 19.02946 -0.059880 0.015778 -0.038372
0.35568 0.18687 23.59901 0.035965 -0.001993 0.083168
0.38208 7.70344 18.96463 0.082603 -0.001107 -0.028509
3.96091 5.13716 23.59901 0.035965 -0.001993 0.083168
3.98732 2.75314 18.96463 0.082603 -0.001107 -0.028509
-----------------------------------------------------------------------------------
total drift: 0.001510 -0.001914 0.002490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7720122286 eV
energy without entropy= -500.7049152170 energy(sigma->0) = -500.73846372
d Force = 0.4706532E-02[ 0.222E-02, 0.719E-02] d Energy = 0.4653877E-02 0.527E-04
d Force = 0.3858380E+02[ 0.387E+02, 0.385E+02] d Ewald = 0.3858378E+02 0.141E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8441222E-03 (-0.1300973E+00)
number of electron 320.0000003 magnetization
augmentation part 24.2990986 magnetization
free energy = -0.495826937289E+03 energy without entropy= -0.495759893636E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2620374E-02 (-0.2343004E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2764388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3697
0.3697
free energy = -0.495829557663E+03 energy without entropy= -0.495761471059E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7555483E-02 (-0.1037260E-02)
number of electron 320.0000003 magnetization
augmentation part 24.3801011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
0.9456 0.0505
free energy = -0.495837113145E+03 energy without entropy= -0.495782904111E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.8311599E-02 (-0.7913525E-04)
number of electron 320.0000003 magnetization
augmentation part 24.2980496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
0.9650 0.9650 0.0506
free energy = -0.495828801547E+03 energy without entropy= -0.495761742773E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.2935990E-02 (-0.1051955E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2975931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
2.2299 0.9771 0.0499 0.0491
free energy = -0.495831737536E+03 energy without entropy= -0.495766999462E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2903122E-02 (-0.4867879E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2981450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7718
2.2558 0.9520 0.5516 0.0497 0.0497
free energy = -0.495828834415E+03 energy without entropy= -0.495761777605E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1371310E-04 (-0.9515706E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2961955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.2683 0.8286 0.8286 0.4754 0.0496 0.0496
free energy = -0.495828848128E+03 energy without entropy= -0.495761674384E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1080447E-05 (-0.2357309E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2961955 magnetization
free energy = -0.495828847047E+03 energy without entropy= -0.495761642798E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5991 2 -41.5991 3 -44.6871 4 -44.6871 5-100.0893
6 -96.2840 7-100.0893 8 -96.2840 9 -79.8527 10 -76.0739
11 -79.8527 12 -76.0741 13 -79.8593 14 -75.9160 15 -79.8593
16 -75.9156 17 -79.5132 18 -76.4831 19 -79.5132 20 -76.4833
21 -79.7098 22 -76.3160 23 -79.7098 24 -76.3158 25 -78.8450
26 -76.9927 27 -78.8450 28 -76.9926 29 -78.9290 30 -76.6495
31 -78.9290 32 -76.6495 33 -78.4025 34 -77.7803 35 -78.4024
36 -77.7804 37 -80.6320 38 -81.7649 39 -80.6320 40 -81.7649
41 -80.4430 42 -80.9989 43 -80.4430 44 -80.9989 45 -81.6361
46 -80.1899 47 -81.6361 48 -80.1899 49 -42.6939 50 -40.2512
51 -42.6939 52 -40.2511 53 -42.4290 54 -40.3801 55 -42.4290
56 -40.3800 57 -42.4495 58 -40.0439 59 -42.4495 60 -40.0440
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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: 1289904
Edisp (eV): -4.94363
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76712.35592 76671.24156-83000.18814 -262.15651 1004.64467 392.58853
Hartree 81519.52986 81733.01955-75685.85869 -148.05597 477.25962 200.79890
E(xc) -1468.20303 -1470.25867 -1470.76929 -0.76970 3.03684 0.90851
Local ************************154407.75470 379.60449 -1338.91465 -538.63291
n-local -844.83984 -845.14593 -848.65300 1.16247 4.31493 1.24585
augment 207.17308 214.03056 214.88362 2.13579 -9.78169 -3.81268
Kinetic 6063.98120 6161.75517 6174.53314 28.80644 -143.21037 -53.07656
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65644 -6.90448 -6.18362 0.00736 0.16860 0.06536
-------------------------------------------------------------------------------------
Total 1.49478 0.52257 -1.74263 0.73436 -2.48205 0.08501
in kB 1.29030 0.45108 -1.50424 0.63390 -2.14252 0.07338
external pressure = 0.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.218E+02 -.216E+02 0.158E+03 -.267E+02 0.237E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 -.150E-02 -.111E-03 -.905E-02
0.149E+02 0.533E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 -.682E-04 -.973E-04 -.104E-01
-.163E+02 -.570E+02 0.334E+02 0.175E+02 0.631E+02 -.289E+02 -.129E+01 -.622E+01 -.507E+01 -.128E-03 0.489E-04 -.902E-02
0.149E+02 0.533E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 -.776E-04 -.131E-03 -.103E-01
-.163E+02 -.570E+02 0.334E+02 0.175E+02 0.631E+02 -.289E+02 -.129E+01 -.622E+01 -.507E+01 -.151E-03 0.211E-04 -.908E-02
0.222E+02 -.236E+02 -.590E+02 -.243E+02 0.279E+02 0.540E+02 0.222E+01 -.432E+01 0.500E+01 0.110E-03 0.939E-04 -.103E-01
0.321E+02 0.479E+02 -.234E+03 -.360E+02 -.521E+02 0.240E+03 0.391E+01 0.427E+01 -.551E+01 -.170E-02 -.802E-03 -.278E-02
0.222E+02 -.236E+02 -.590E+02 -.243E+02 0.279E+02 0.540E+02 0.222E+01 -.432E+01 0.500E+01 0.110E-03 0.997E-04 -.103E-01
0.321E+02 0.479E+02 -.234E+03 -.360E+02 -.521E+02 0.240E+03 0.391E+01 0.427E+01 -.551E+01 -.171E-02 -.801E-03 -.278E-02
-.405E+02 0.206E+02 -.926E+02 0.459E+02 -.238E+02 0.900E+02 -.542E+01 0.322E+01 0.265E+01 0.219E-03 0.321E-03 -.103E-01
-.746E+02 -.277E+02 -.205E+03 0.815E+02 0.303E+02 0.208E+03 -.684E+01 -.257E+01 -.311E+01 0.751E-03 0.786E-03 -.520E-02
-.405E+02 0.206E+02 -.926E+02 0.459E+02 -.238E+02 0.900E+02 -.542E+01 0.322E+01 0.265E+01 0.220E-03 0.328E-03 -.103E-01
-.746E+02 -.277E+02 -.205E+03 0.815E+02 0.303E+02 0.208E+03 -.684E+01 -.257E+01 -.311E+01 0.751E-03 0.787E-03 -.520E-02
0.400E+02 0.965E+01 -.842E+02 -.458E+02 -.123E+02 0.805E+02 0.568E+01 0.256E+01 0.362E+01 -.142E-03 0.199E-03 -.102E-01
0.713E+02 -.284E+02 -.211E+03 -.780E+02 0.311E+02 0.215E+03 0.668E+01 -.268E+01 -.365E+01 0.674E-04 -.365E-04 -.457E-02
0.400E+02 0.965E+01 -.842E+02 -.458E+02 -.123E+02 0.805E+02 0.568E+01 0.256E+01 0.362E+01 -.139E-03 0.193E-03 -.102E-01
0.713E+02 -.284E+02 -.211E+03 -.780E+02 0.311E+02 0.215E+03 0.668E+01 -.268E+01 -.365E+01 0.667E-04 -.377E-04 -.457E-02
0.896E+01 -.658E+02 -.140E+03 -.100E+02 0.740E+02 0.142E+03 0.103E+01 -.811E+01 -.142E+01 -.364E-03 -.225E-03 -.101E-01
0.116E+02 0.480E+02 -.128E+03 -.134E+02 -.539E+02 0.124E+03 0.178E+01 0.592E+01 0.395E+01 0.439E-03 -.711E-03 -.894E-02
0.896E+01 -.658E+02 -.140E+03 -.100E+02 0.740E+02 0.142E+03 0.103E+01 -.811E+01 -.142E+01 -.363E-03 -.231E-03 -.101E-01
0.116E+02 0.480E+02 -.128E+03 -.134E+02 -.539E+02 0.124E+03 0.178E+01 0.592E+01 0.395E+01 0.438E-03 -.711E-03 -.894E-02
0.688E+02 0.245E+00 -.228E+03 -.753E+02 -.497E+00 0.233E+03 0.655E+01 0.252E+00 -.476E+01 -.611E-03 -.541E-03 0.879E-03
0.384E+02 0.660E+01 -.251E+02 -.451E+02 -.760E+01 0.209E+02 0.663E+01 0.100E+01 0.413E+01 0.115E-03 -.288E-04 -.103E-01
0.688E+02 0.245E+00 -.228E+03 -.753E+02 -.497E+00 0.233E+03 0.655E+01 0.252E+00 -.476E+01 -.611E-03 -.542E-03 0.880E-03
0.384E+02 0.660E+01 -.251E+02 -.451E+02 -.760E+01 0.209E+02 0.663E+01 0.100E+01 0.413E+01 0.117E-03 -.337E-04 -.103E-01
-.690E+02 -.258E+01 -.228E+03 0.757E+02 0.254E+01 0.233E+03 -.672E+01 0.500E-01 -.465E+01 0.118E-02 -.571E-05 0.837E-03
-.355E+02 0.421E+01 -.230E+02 0.418E+02 -.474E+01 0.185E+02 -.621E+01 0.518E+00 0.455E+01 -.164E-03 0.545E-05 -.101E-01
-.690E+02 -.258E+01 -.228E+03 0.757E+02 0.254E+01 0.233E+03 -.672E+01 0.500E-01 -.465E+01 0.118E-02 -.465E-05 0.837E-03
-.355E+02 0.421E+01 -.230E+02 0.418E+02 -.474E+01 0.185E+02 -.621E+01 0.518E+00 0.455E+01 -.164E-03 0.117E-04 -.101E-01
-----------------------------------------------------------------------------------------------
0.586E+02 -.127E+02 -.123E+03 0.101E-11 0.799E-13 -.238E-11 -.586E+02 0.128E+02 0.126E+03 -.378E-01 -.393E-01 -.254E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.063929 -0.030922 -1.369456
3.60523 4.95029 15.29500 -0.063929 -0.030922 -1.369456
6.77673 8.98339 21.16478 -0.031322 -0.049302 0.057505
3.17150 4.03309 21.16478 -0.031322 -0.049302 0.057505
3.20835 8.12106 18.40597 -0.035614 0.034087 0.046814
3.99071 1.77351 12.34881 -0.475784 0.334722 -1.777095
6.81359 3.17077 18.40597 -0.035614 0.034087 0.046814
0.38547 6.72381 12.34881 -0.475784 0.334722 -1.777095
0.71700 2.19720 18.67775 -0.069420 -0.018187 0.071730
6.53042 7.73288 12.04996 0.461983 -0.279294 0.336724
4.32224 7.14749 18.67775 -0.069420 -0.018187 0.071730
2.92519 2.78258 12.04996 0.461983 -0.279294 0.336724
3.14285 9.09637 19.55380 -0.027453 -0.126030 -0.033775
4.03060 0.75340 11.27865 0.006524 0.426689 0.533342
6.74809 4.14607 19.55380 -0.027453 -0.126030 -0.033775
0.42537 5.70369 11.27865 0.006524 0.426689 0.533342
3.49211 8.81202 17.13992 0.063326 0.090806 -0.097604
3.67347 1.12733 13.66933 -0.003264 -0.382497 1.444017
7.09735 3.86173 17.13992 0.063326 0.090806 -0.097604
0.06823 6.07763 13.66933 -0.003264 -0.382497 1.444017
1.91733 7.38872 18.32819 0.009338 -0.027080 0.034043
5.31508 2.45511 12.46706 0.105058 0.081883 0.487158
5.52257 2.43842 18.32819 0.009338 -0.027080 0.034043
1.70985 7.40541 12.46706 0.105058 0.081883 0.487158
1.58847 0.70781 16.38946 0.009239 0.096178 0.495537
5.62200 9.19278 14.20054 0.056935 0.091751 0.733697
5.19370 5.65810 16.38946 0.009239 0.096178 0.495537
2.01677 4.24249 14.20054 0.056935 0.091751 0.733697
2.37590 5.00233 16.95806 -0.195285 -0.022686 0.438326
4.83457 4.89826 13.63194 -0.117919 -0.013584 0.678496
5.98113 0.05203 16.95806 -0.195285 -0.022686 0.438326
1.22934 9.84856 13.63194 -0.117919 -0.013584 0.678496
0.40072 7.92713 15.79183 0.278275 0.194541 1.067129
6.80975 1.97346 14.79817 0.126470 0.101825 1.014076
4.00595 2.97683 15.79183 0.278275 0.194541 1.067129
3.20452 6.92376 14.79817 0.126470 0.101825 1.014076
1.03601 0.39365 20.53589 0.022914 -0.026338 -0.123832
1.07688 7.71375 22.04647 -0.011980 -0.016263 0.061986
4.64124 5.34395 20.53589 0.022914 -0.026338 -0.123832
4.68212 2.76345 22.04647 -0.011980 -0.016263 0.061986
1.65244 5.21717 20.62768 0.015387 0.026379 0.050838
1.89255 2.55193 22.03140 -0.004566 0.027175 0.019926
5.25767 0.26687 20.62768 0.015387 0.026379 0.050838
5.49779 7.50222 22.03140 -0.004566 0.027175 0.019926
3.16910 5.14944 23.02394 -0.028360 -0.004595 -0.119797
3.19802 2.81630 19.55986 0.041780 0.036699 0.055448
6.77434 0.19914 23.02394 -0.028360 -0.004595 -0.119797
6.80326 7.76659 19.55986 0.041780 0.036699 0.055448
1.35905 1.22616 17.19492 0.188423 -0.155433 -0.239829
5.85142 8.67443 13.39508 0.034968 -0.267117 -0.516370
4.96429 6.17645 17.19492 0.188423 -0.155433 -0.239829
2.24618 3.72414 13.39508 0.034968 -0.267117 -0.516370
2.33469 0.09726 16.61138 -0.200813 0.195063 -0.028933
4.87578 9.80333 13.97862 -0.127788 0.145615 -0.252302
5.93992 5.04756 16.61138 -0.200813 0.195063 -0.028933
1.27055 4.85303 13.97862 -0.127788 0.145615 -0.252302
1.51617 4.51888 16.87672 0.238405 0.137425 -0.080915
5.69430 5.38171 13.71328 0.127622 0.128970 -0.281415
5.12141 9.46917 16.87672 0.238405 0.137425 -0.080915
2.08906 0.43142 13.71328 0.127622 0.128970 -0.281415
2.18513 5.81929 17.47167 -0.036572 -0.123157 -0.125074
5.02534 4.08130 13.11833 0.006400 -0.142444 -0.294953
5.79037 0.86900 17.47167 -0.036572 -0.123157 -0.125074
1.42010 9.03159 13.11833 0.006400 -0.142444 -0.294953
0.98930 7.66266 16.53308 -0.239470 0.011845 -0.552469
6.22117 2.23793 14.05692 -0.159669 0.078336 -0.640001
4.59454 2.71236 16.53308 -0.239470 0.011845 -0.552469
2.61593 7.18823 14.05692 -0.159669 0.078336 -0.640001
0.26598 7.16896 15.18459 -0.034370 -0.411931 -0.682298
6.94449 2.73163 15.40541 -0.036576 -0.204440 -0.563398
3.87121 2.21866 15.18459 -0.034370 -0.411931 -0.682298
3.33926 7.68193 15.40541 -0.036576 -0.204440 -0.563398
0.72519 1.01792 19.80164 0.076954 -0.005481 0.036769
0.61550 7.19235 22.74391 0.045343 0.006618 -0.054706
4.33042 5.96822 19.80164 0.076954 -0.005481 0.036769
4.22073 2.24205 22.74391 0.045343 0.006618 -0.054706
1.83617 9.82035 20.12931 -0.025476 0.048596 0.031845
1.91668 8.02733 22.45319 0.026993 0.034411 -0.005175
5.44140 4.87006 20.12931 -0.025476 0.048596 0.031845
5.52192 3.07703 22.45319 0.026993 0.034411 -0.005175
0.85578 4.87417 20.12555 -0.069665 -0.053673 -0.038535
1.07219 2.86665 22.46381 0.008512 -0.017589 0.038407
4.46101 -0.07612 20.12555 -0.069665 -0.053673 -0.038535
4.67743 7.81694 22.46381 0.008512 -0.017589 0.038407
1.52205 6.17034 20.79101 -0.003409 0.026688 0.028929
1.62561 1.74868 21.49266 0.028712 0.022421 0.027353
5.12729 1.22005 20.79101 -0.003409 0.026688 0.028929
5.23085 6.69897 21.49266 0.028712 0.022421 0.027353
2.38953 5.11370 23.61672 -0.028260 -0.012889 0.063907
2.37404 2.69193 19.03103 -0.096085 0.009177 -0.055893
5.99477 0.16341 23.61672 -0.028260 -0.012889 0.063907
5.97928 7.64222 19.03103 -0.096085 0.009177 -0.055893
0.35520 0.18573 23.59910 0.055312 -0.001489 0.096095
0.38204 7.70256 18.96409 0.088177 0.004521 -0.016273
3.96044 5.13602 23.59910 0.055312 -0.001489 0.096095
3.98728 2.75227 18.96409 0.088177 0.004521 -0.016273
-----------------------------------------------------------------------------------
total drift: 0.000630 0.000174 -0.001573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7724738966 eV
energy without entropy= -500.7052696472 energy(sigma->0) = -500.73887177
d Force = 0.4686559E-03[-0.599E-04, 0.997E-03] d Energy = 0.4616680E-03 0.699E-05
d Force = 0.1736365E+02[ 0.174E+02, 0.173E+02] d Ewald = 0.1736365E+02-0.709E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2176202E-02 (-0.1652235E+00)
number of electron 320.0000003 magnetization
augmentation part 24.2945394 magnetization
free energy = -0.495831024329E+03 energy without entropy= -0.495763841282E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2912989E-02 (-0.2875082E-02)
number of electron 320.0000003 magnetization
augmentation part 24.3137388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4435
0.4435
free energy = -0.495833937318E+03 energy without entropy= -0.495768354319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7624390E-02 (-0.1540216E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2209206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5236
0.9918 0.0554
free energy = -0.495841561708E+03 energy without entropy= -0.495775841685E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.8183245E-02 (-0.1068993E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2949939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5516
0.9506 0.6486 0.0556
free energy = -0.495833378463E+03 energy without entropy= -0.495766195825E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.2636287E-02 (-0.1208145E-02)
number of electron 320.0000003 magnetization
augmentation part 24.2955466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
1.7778 1.0597 0.0559 0.0481
free energy = -0.495836014751E+03 energy without entropy= -0.495770988474E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2619989E-02 (-0.4547325E-03)
number of electron 320.0000003 magnetization
augmentation part 24.2977789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
2.0750 0.9835 0.9835 0.0560 0.0482
free energy = -0.495833394762E+03 energy without entropy= -0.495766415340E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8998595E-05 (-0.9022183E-05)
number of electron 320.0000003 magnetization
augmentation part 24.2977789 magnetization
free energy = -0.495833403760E+03 energy without entropy= -0.495766361484E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5986 2 -41.5986 3 -44.6902 4 -44.6902 5-100.0928
6 -96.2839 7-100.0928 8 -96.2839 9 -79.8563 10 -76.0755
11 -79.8563 12 -76.0759 13 -79.8694 14 -75.9165 15 -79.8694
16 -75.9157 17 -79.5088 18 -76.4842 19 -79.5088 20 -76.4844
21 -79.7142 22 -76.3143 23 -79.7142 24 -76.3139 25 -78.8419
26 -76.9926 27 -78.8419 28 -76.9925 29 -78.9270 30 -76.6489
31 -78.9270 32 -76.6489 33 -78.4024 34 -77.7819 35 -78.4024
36 -77.7820 37 -80.6376 38 -81.7612 39 -80.6376 40 -81.7612
41 -80.4453 42 -81.0005 43 -80.4453 44 -81.0005 45 -81.6338
46 -80.1934 47 -81.6338 48 -80.1934 49 -42.6917 50 -40.2513
51 -42.6917 52 -40.2512 53 -42.4256 54 -40.3800 55 -42.4256
56 -40.3799 57 -42.4479 58 -40.0433 59 -42.4480 60 -40.0434
61 -42.7112 62 -40.1296 63 -42.7112 64 -40.1297 65 -42.4031
66 -40.9668 67 -42.4030 68 -40.9669 69 -41.6066 70 -41.7627
71 -41.6065 72 -41.7628 73 -43.6309 74 -45.2292 75 -43.6309
76 -45.2292 77 -43.5778 78 -45.2367 79 -43.5778 80 -45.2367
81 -43.4387 82 -44.8094 83 -43.4387 84 -44.8094 85 -44.2617
86 -44.0243 87 -44.2617 88 -44.0243 89 -45.2178 90 -43.6109
91 -45.2178 92 -43.6109 93 -45.2379 94 -43.4727 95 -45.2379
96 -43.4727
E-fermi : -2.1946 XC(G=0): -4.4518 alpha+bet : -3.1374
Fermi energy: -2.1946018116
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5032 2.00000
2 -28.4914 2.00000
3 -26.3958 2.00000
4 -26.3567 2.00000
5 -26.2066 2.00000
6 -26.1767 2.00000
7 -25.6525 2.00000
8 -25.6467 2.00000
9 -25.2833 2.00000
10 -25.1883 2.00000
11 -25.0589 2.00000
12 -25.0299 2.00000
13 -24.8412 2.00000
14 -24.8286 2.00000
15 -24.7915 2.00000
16 -24.7801 2.00000
17 -24.3726 2.00000
18 -24.3697 2.00000
19 -24.3316 2.00000
20 -24.2774 2.00000
21 -24.2235 2.00000
22 -24.1672 2.00000
23 -23.6119 2.00000
24 -23.5457 2.00000
25 -23.4915 2.00000
26 -23.4703 2.00000
27 -23.0354 2.00000
28 -23.0222 2.00000
29 -22.4018 2.00000
30 -22.3962 2.00000
31 -21.6985 2.00000
32 -21.6381 2.00000
33 -21.3925 2.00000
34 -21.3194 2.00000
35 -20.7802 2.00000
36 -20.6705 2.00000
37 -20.5417 2.00000
38 -20.5371 2.00000
39 -20.3325 2.00000
40 -20.3252 2.00000
41 -14.7608 2.00000
42 -14.4461 2.00000
43 -14.1954 2.00000
44 -14.1739 2.00000
45 -14.0745 2.00000
46 -14.0673 2.00000
47 -13.5544 2.00000
48 -13.4894 2.00000
49 -13.3840 2.00000
50 -13.2665 2.00000
51 -13.2628 2.00000
52 -13.1619 2.00000
53 -12.9276 2.00000
54 -12.8468 2.00000
55 -12.2533 2.00000
56 -12.1086 2.00000
57 -11.8833 2.00000
58 -11.7929 2.00000
59 -11.7754 2.00000
60 -11.6852 2.00000
61 -11.5251 2.00000
62 -11.4788 2.00000
63 -11.4369 2.00000
64 -11.3859 2.00000
65 -11.2005 2.00000
66 -11.0931 2.00000
67 -11.0189 2.00000
68 -10.8698 2.00000
69 -10.8325 2.00000
70 -10.7242 2.00000
71 -10.6365 2.00000
72 -10.5842 2.00000
73 -10.4698 2.00000
74 -10.4601 2.00000
75 -10.3546 2.00000
76 -10.2926 2.00000
77 -10.1871 2.00000
78 -10.0534 2.00000
79 -9.9988 2.00000
80 -9.8525 2.00000
81 -9.7994 2.00000
82 -9.6333 2.00000
83 -9.5969 2.00000
84 -9.5795 2.00000
85 -9.4100 2.00000
86 -9.1066 2.00000
87 -9.0999 2.00000
88 -9.0451 2.00000
89 -8.9024 2.00000
90 -8.8768 2.00000
91 -8.8572 2.00000
92 -8.4754 2.00000
93 -8.3944 2.00000
94 -8.3529 2.00000
95 -8.3243 2.00000
96 -8.2775 2.00000
97 -8.2338 2.00000
98 -8.1712 2.00000
99 -8.1156 2.00000
100 -8.0976 2.00000
101 -8.0491 2.00000
102 -8.0347 2.00000
103 -8.0168 2.00000
104 -7.9683 2.00000
105 -7.8989 2.00000
106 -7.8620 2.00000
107 -7.8388 2.00000
108 -7.8273 2.00000
109 -7.7862 2.00000
110 -7.6913 2.00000
111 -7.6191 2.00000
112 -7.4728 2.00000
113 -7.4558 2.00000
114 -7.3481 2.00000
115 -7.3348 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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289920
Edisp (eV): -4.94280
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76689.81675 76653.21410-82979.04912 -263.93819 1005.03729 391.62290
Hartree 81500.63586 81715.65609-75666.75567 -149.40080 477.58457 200.61793
E(xc) -1468.17781 -1470.21957 -1470.73212 -0.77027 3.03112 0.90728
Local ************************154367.69482 382.81084 -1339.94419 -537.78596
n-local -844.76473 -845.16898 -848.62698 1.18491 4.37890 1.25054
augment 207.20946 214.03870 214.88173 2.12511 -9.75363 -3.79598
Kinetic 6064.25420 6161.74446 6174.30935 28.66391 -142.93524 -52.87848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65499 -6.90016 -6.17937 0.00598 0.16935 0.06772
-------------------------------------------------------------------------------------
Total 1.37837 0.88028 -1.71871 0.68147 -2.43180 0.00595
in kB 1.18982 0.75986 -1.48360 0.58825 -2.09914 0.00514
external pressure = 0.16 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.383E+02 0.650E+01 -.251E+02 -.450E+02 -.749E+01 0.210E+02 0.660E+01 0.992E+00 0.411E+01 0.181E-03 -.176E-03 0.456E-02
0.684E+02 0.491E+00 -.229E+03 -.749E+02 -.764E+00 0.233E+03 0.649E+01 0.276E+00 -.474E+01 0.583E-03 -.619E-04 -.979E-03
0.383E+02 0.650E+01 -.251E+02 -.450E+02 -.749E+01 0.210E+02 0.660E+01 0.992E+00 0.411E+01 0.208E-03 -.190E-03 0.454E-02
-.687E+02 -.248E+01 -.228E+03 0.753E+02 0.244E+01 0.232E+03 -.666E+01 0.601E-01 -.462E+01 -.508E-03 -.849E-04 -.735E-03
-.351E+02 0.442E+01 -.229E+02 0.413E+02 -.497E+01 0.184E+02 -.616E+01 0.540E+00 0.454E+01 0.145E-04 -.674E-04 0.486E-02
-.687E+02 -.248E+01 -.228E+03 0.753E+02 0.244E+01 0.232E+03 -.666E+01 0.601E-01 -.462E+01 -.509E-03 -.837E-04 -.736E-03
-.351E+02 0.442E+01 -.229E+02 0.413E+02 -.497E+01 0.184E+02 -.616E+01 0.540E+00 0.454E+01 0.371E-04 -.504E-04 0.488E-02
-----------------------------------------------------------------------------------------------
0.583E+02 -.126E+02 -.126E+03 -.213E-13 0.240E-13 -.325E-11 -.584E+02 0.126E+02 0.125E+03 0.976E-01 0.181E-01 0.110E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.063398 -0.031058 -1.368546
3.60523 4.95029 15.29500 -0.063398 -0.031058 -1.368546
6.77652 8.98436 21.16673 -0.024774 -0.040562 0.052546
3.17129 4.03406 21.16673 -0.024774 -0.040562 0.052546
3.20754 8.11968 18.40785 -0.027396 0.033241 -0.026368
3.99071 1.77351 12.34881 -0.482772 0.332874 -1.791289
6.81278 3.16939 18.40785 -0.027396 0.033241 -0.026368
0.38547 6.72381 12.34881 -0.482772 0.332874 -1.791289
0.71676 2.19576 18.67689 -0.064371 -0.012669 0.075390
6.53042 7.73288 12.04996 0.468831 -0.284752 0.343641
4.32199 7.14606 18.67689 -0.064371 -0.012669 0.075390
2.92519 2.78258 12.04996 0.468831 -0.284752 0.343641
3.14065 9.09090 19.55734 -0.018471 -0.094165 -0.000003
4.03060 0.75340 11.27865 0.009049 0.435206 0.546236
6.74589 4.14061 19.55734 -0.018471 -0.094165 -0.000003
0.42537 5.70369 11.27865 0.009049 0.435206 0.546236
3.49152 8.81467 17.14298 0.053648 0.063581 -0.060763
3.67347 1.12733 13.66933 -0.003565 -0.382559 1.444806
7.09675 3.86437 17.14298 0.053648 0.063581 -0.060763
0.06823 6.07763 13.66933 -0.003565 -0.382559 1.444806
1.91690 7.38650 18.32737 0.010733 -0.025996 0.034934
5.31508 2.45511 12.46706 0.102635 0.080693 0.488075
5.52213 2.43621 18.32737 0.010733 -0.025996 0.034934
1.70985 7.40541 12.46706 0.102635 0.080693 0.488075
1.58847 0.70781 16.38946 0.007049 0.097621 0.492687
5.62200 9.19278 14.20054 0.056534 0.091864 0.734048
5.19370 5.65810 16.38946 0.007049 0.097621 0.492687
2.01677 4.24249 14.20054 0.056534 0.091864 0.734048
2.37590 5.00233 16.95806 -0.193992 -0.027367 0.435593
4.83457 4.89826 13.63194 -0.117892 -0.013433 0.678548
5.98113 0.05203 16.95806 -0.193992 -0.027367 0.435593
1.22934 9.84856 13.63194 -0.117892 -0.013433 0.678548
0.40072 7.92713 15.79183 0.278246 0.194570 1.067297
6.80975 1.97346 14.79817 0.126955 0.103009 1.015975
4.00595 2.97683 15.79183 0.278246 0.194570 1.067297
3.20452 6.92376 14.79817 0.126955 0.103009 1.015975
1.03704 0.39530 20.53572 -0.010650 -0.024870 -0.070213
1.07905 7.71506 22.04734 -0.016954 0.008455 0.019343
4.64227 5.34560 20.53572 -0.010650 -0.024870 -0.070213
4.68429 2.76477 22.04734 -0.016954 0.008455 0.019343
1.64906 5.21652 20.63245 -0.028199 0.002085 0.013849
1.89443 2.55104 22.03262 -0.000087 0.030945 0.017570
5.25429 0.26622 20.63245 -0.028199 0.002085 0.013849
5.49967 7.50134 22.03262 -0.000087 0.030945 0.017570
3.16811 5.14967 23.02333 -0.009888 -0.005838 0.006852
3.19994 2.81866 19.56192 0.019149 0.014596 -0.026543
6.77335 0.19938 23.02333 -0.009888 -0.005838 0.006852
6.80518 7.76895 19.56192 0.019149 0.014596 -0.026543
1.35905 1.22616 17.19492 0.187979 -0.156010 -0.240263
5.85142 8.67443 13.39508 0.036003 -0.267672 -0.517383
4.96429 6.17645 17.19492 0.187979 -0.156010 -0.240263
2.24618 3.72414 13.39508 0.036003 -0.267672 -0.517383
2.33469 0.09726 16.61138 -0.200296 0.194222 -0.026051
4.87578 9.80333 13.97862 -0.127880 0.145752 -0.252335
5.93992 5.04756 16.61138 -0.200296 0.194222 -0.026051
1.27055 4.85303 13.97862 -0.127880 0.145752 -0.252335
1.51617 4.51888 16.87672 0.238184 0.137980 -0.079072
5.69430 5.38171 13.71328 0.127580 0.128962 -0.281344
5.12141 9.46917 16.87672 0.238184 0.137980 -0.079072
2.08906 0.43142 13.71328 0.127580 0.128962 -0.281344
2.18513 5.81929 17.47167 -0.037112 -0.122503 -0.125294
5.02534 4.08130 13.11833 0.006362 -0.142806 -0.295287
5.79037 0.86900 17.47167 -0.037112 -0.122503 -0.125294
1.42010 9.03159 13.11833 0.006362 -0.142806 -0.295287
0.98930 7.66266 16.53308 -0.239207 0.011540 -0.553038
6.22117 2.23793 14.05692 -0.160316 0.078983 -0.640636
4.59454 2.71236 16.53308 -0.239207 0.011540 -0.553038
2.61593 7.18823 14.05692 -0.160316 0.078983 -0.640636
0.26598 7.16896 15.18459 -0.034527 -0.412114 -0.682396
6.94449 2.73163 15.40541 -0.036677 -0.204236 -0.564185
3.87121 2.21866 15.18459 -0.034527 -0.412114 -0.682396
3.33926 7.68193 15.40541 -0.036677 -0.204236 -0.564185
0.72672 1.02036 19.80310 0.068077 0.006427 0.007939
0.61513 7.19497 22.74290 0.046447 -0.008383 -0.025411
4.33196 5.97066 19.80310 0.068077 0.006427 0.007939
4.22037 2.24467 22.74290 0.046447 -0.008383 -0.025411
1.83536 9.82139 20.13025 0.003299 0.027724 0.012351
1.91845 8.02994 22.45316 0.025211 0.026647 0.007003
5.44060 4.87109 20.13025 0.003299 0.027724 0.012351
5.52369 3.07964 22.45316 0.025211 0.026647 0.007003
0.85210 4.87337 20.12833 -0.027351 -0.044893 -0.012358
1.07373 2.86366 22.46611 0.014118 -0.023549 0.032478
4.45734 -0.07693 20.12833 -0.027351 -0.044893 -0.012358
4.67896 7.81396 22.46611 0.014118 -0.023549 0.032478
1.52062 6.17085 20.78935 0.000224 0.035239 0.034042
1.62934 1.74885 21.49123 0.020896 0.023450 0.036688
5.12585 1.22056 20.78935 0.000224 0.035239 0.034042
5.23457 6.69914 21.49123 0.020896 0.023450 0.036688
2.38900 5.11054 23.61958 0.027425 -0.009752 0.005777
2.37500 2.69480 19.03194 -0.053917 0.014600 -0.020089
5.99423 0.16024 23.61958 0.027425 -0.009752 0.005777
5.98024 7.64509 19.03194 -0.053917 0.014600 -0.020089
0.35545 0.18449 23.60052 -0.015059 0.000386 0.031595
0.38322 7.70169 18.96328 0.060117 0.014536 0.023608
3.96069 5.13479 23.60052 -0.015059 0.000386 0.031595
3.98845 2.75139 18.96328 0.060117 0.014536 0.023608
-----------------------------------------------------------------------------------
total drift: 0.001794 -0.002203 -0.002743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7762059216 eV
energy without entropy= -500.7091636454 energy(sigma->0) = -500.74268478
d Force = 0.3699443E-02[ 0.247E-02, 0.493E-02] d Energy = 0.3732025E-02-0.326E-04
d Force = 0.1942760E+02[ 0.194E+02, 0.194E+02] d Ewald = 0.1942760E+02-0.300E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003732 1 .order -0.003699 -0.004932 -0.002467
(g-gl).g = 0.146E-01 g.g = 0.175E-01 gl.gl = 0.191E-01
g(Force) = 0.175E-01 g(Stress)= 0.000E+00 ortho =-0.291E-03
gamma = 0.76718
trial = 0.28619
opt step = 0.57269 (harmonic = 0.57269) maximal distance =0.00954340
next E = -500.777408 (d E = -0.00493)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2573035E-03 (-0.1655867E+00)
number of electron 320.0000001 magnetization
augmentation part 24.2922659 magnetization
free energy = -0.495833137458E+03 energy without entropy= -0.495765912971E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3284700E-02 (-0.2922750E-02)
number of electron 320.0000001 magnetization
augmentation part 24.3187863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
0.3009
free energy = -0.495836422158E+03 energy without entropy= -0.495771624258E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4821536E-02 (-0.1773779E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2299661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5227
0.9928 0.0527
free energy = -0.495841243694E+03 energy without entropy= -0.495774430115E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5606418E-02 (-0.7894038E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2922393 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4288
0.9936 0.2399 0.0529
free energy = -0.495835637276E+03 energy without entropy= -0.495768427377E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1002261E-02 (-0.1148165E-02)
number of electron 320.0000001 magnetization
augmentation part 24.2954235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
1.6780 1.0406 0.0531 0.0473
free energy = -0.495836639537E+03 energy without entropy= -0.495770467461E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1070081E-02 (-0.2750021E-03)
number of electron 320.0000001 magnetization
augmentation part 24.2960163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.9699 1.0341 0.4471 0.0532 0.0474
free energy = -0.495835569455E+03 energy without entropy= -0.495768649585E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.9966479E-05 (-0.2509717E-04)
number of electron 320.0000001 magnetization
augmentation part 24.2951348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
2.2620 1.0383 1.0383 0.3545 0.0532 0.0474
free energy = -0.495835559489E+03 energy without entropy= -0.495768487052E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1882279E-05 (-0.3374894E-05)
number of electron 320.0000001 magnetization
augmentation part 24.2951348 magnetization
free energy = -0.495835557607E+03 energy without entropy= -0.495768438979E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5976 2 -41.5976 3 -44.6937 4 -44.6937 5-100.0963
6 -96.2830 7-100.0963 8 -96.2831 9 -79.8602 10 -76.0734
11 -79.8602 12 -76.0730 13 -79.8797 14 -75.9143 15 -79.8797
16 -75.9149 17 -79.5038 18 -76.4829 19 -79.5038 20 -76.4830
21 -79.7188 22 -76.3149 23 -79.7188 24 -76.3149 25 -78.8382
26 -76.9921 27 -78.8382 28 -76.9921 29 -78.9246 30 -76.6483
31 -78.9246 32 -76.6483 33 -78.4019 34 -77.7831 35 -78.4019
36 -77.7831 37 -80.6434 38 -81.7573 39 -80.6434 40 -81.7573
41 -80.4479 42 -81.0029 43 -80.4479 44 -81.0029 45 -81.6324
46 -80.1977 47 -81.6324 48 -80.1977 49 -42.6888 50 -40.2506
51 -42.6888 52 -40.2506 53 -42.4216 54 -40.3794 55 -42.4216
56 -40.3794 57 -42.4458 58 -40.0426 59 -42.4458 60 -40.0426
61 -42.7088 62 -40.1291 63 -42.7088 64 -40.1290 65 -42.4029
66 -40.9674 67 -42.4029 68 -40.9674 69 -41.6059 70 -41.7645
71 -41.6059 72 -41.7645 73 -43.6427 74 -45.2372 75 -43.6427
76 -45.2372 77 -43.6012 78 -45.2387 79 -43.6012 80 -45.2387
81 -43.4312 82 -44.8100 83 -43.4312 84 -44.8100 85 -44.2652
86 -44.0257 87 -44.2652 88 -44.0257 89 -45.1926 90 -43.6021
91 -45.1926 92 -43.6021 93 -45.2083 94 -43.4610 95 -45.2083
96 -43.4610
E-fermi : -2.1936 XC(G=0): -4.4507 alpha+bet : -3.1374
Fermi energy: -2.1935819160
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5068 2.00000
2 -28.4950 2.00000
3 -26.3926 2.00000
4 -26.3555 2.00000
5 -26.1895 2.00000
6 -26.1618 2.00000
7 -25.6567 2.00000
8 -25.6498 2.00000
9 -25.2909 2.00000
10 -25.1953 2.00000
11 -25.0612 2.00000
12 -25.0320 2.00000
13 -24.8359 2.00000
14 -24.8243 2.00000
15 -24.7906 2.00000
16 -24.7792 2.00000
17 -24.3734 2.00000
18 -24.3710 2.00000
19 -24.3326 2.00000
20 -24.2832 2.00000
21 -24.2244 2.00000
22 -24.1788 2.00000
23 -23.6097 2.00000
24 -23.5428 2.00000
25 -23.4883 2.00000
26 -23.4670 2.00000
27 -23.0350 2.00000
28 -23.0217 2.00000
29 -22.4027 2.00000
30 -22.3971 2.00000
31 -21.6979 2.00000
32 -21.6376 2.00000
33 -21.3919 2.00000
34 -21.3188 2.00000
35 -20.7795 2.00000
36 -20.6697 2.00000
37 -20.5409 2.00000
38 -20.5365 2.00000
39 -20.3310 2.00000
40 -20.3237 2.00000
41 -14.7681 2.00000
42 -14.4501 2.00000
43 -14.2031 2.00000
44 -14.1874 2.00000
45 -14.0507 2.00000
46 -14.0370 2.00000
47 -13.5623 2.00000
48 -13.4935 2.00000
49 -13.3871 2.00000
50 -13.2635 2.00000
51 -13.2612 2.00000
52 -13.1517 2.00000
53 -12.9233 2.00000
54 -12.8544 2.00000
55 -12.2539 2.00000
56 -12.1092 2.00000
57 -11.8856 2.00000
58 -11.7940 2.00000
59 -11.7781 2.00000
60 -11.6853 2.00000
61 -11.5245 2.00000
62 -11.4805 2.00000
63 -11.4378 2.00000
64 -11.3864 2.00000
65 -11.2006 2.00000
66 -11.0922 2.00000
67 -11.0161 2.00000
68 -10.8709 2.00000
69 -10.8281 2.00000
70 -10.7257 2.00000
71 -10.6371 2.00000
72 -10.5829 2.00000
73 -10.4723 2.00000
74 -10.4617 2.00000
75 -10.3549 2.00000
76 -10.2934 2.00000
77 -10.1870 2.00000
78 -10.0552 2.00000
79 -10.0002 2.00000
80 -9.8520 2.00000
81 -9.8017 2.00000
82 -9.6333 2.00000
83 -9.6050 2.00000
84 -9.5873 2.00000
85 -9.4094 2.00000
86 -9.1060 2.00000
87 -9.0990 2.00000
88 -9.0447 2.00000
89 -8.9020 2.00000
90 -8.8762 2.00000
91 -8.8566 2.00000
92 -8.4782 2.00000
93 -8.3972 2.00000
94 -8.3523 2.00000
95 -8.3233 2.00000
96 -8.2810 2.00000
97 -8.2358 2.00000
98 -8.1730 2.00000
99 -8.1166 2.00000
100 -8.1029 2.00000
101 -8.0490 2.00000
102 -8.0351 2.00000
103 -8.0183 2.00000
104 -7.9702 2.00000
105 -7.9014 2.00000
106 -7.8640 2.00000
107 -7.8432 2.00000
108 -7.8308 2.00000
109 -7.7872 2.00000
110 -7.6917 2.00000
111 -7.6194 2.00000
112 -7.4721 2.00000
113 -7.4552 2.00000
114 -7.3483 2.00000
115 -7.3356 2.00000
116 -7.3210 2.00000
117 -7.2838 2.00000
118 -7.2465 2.00000
119 -7.1523 2.00000
120 -7.1193 2.00000
121 -7.0940 2.00000
122 -7.0731 2.00000
123 -6.5995 2.00000
124 -6.4857 2.00000
125 -6.3378 2.00000
126 -6.2823 2.00000
127 -6.2282 2.00000
128 -6.1271 2.00000
129 -6.0720 2.00000
130 -6.0598 2.00000
131 -5.9952 2.00000
132 -5.9833 2.00000
133 -5.9118 2.00000
134 -5.8979 2.00000
135 -5.7735 2.00000
136 -5.7559 2.00000
137 -5.3977 2.00000
138 -5.1717 2.00000
139 -4.7375 2.00000
140 -4.7071 2.00000
141 -4.6822 2.00000
142 -4.6140 2.00000
143 -4.5066 2.00000
144 -4.4618 2.00000
145 -4.3321 2.00000
146 -4.2363 2.00000
147 -4.0779 2.00000
148 -4.0529 2.00000
149 -4.0503 2.00000
150 -4.0467 2.00000
151 -3.9477 2.00000
152 -3.8863 2.00000
153 -3.5754 2.00000
154 -3.5660 2.00000
155 -2.5954 2.00000
156 -2.5442 2.00000
157 -2.4864 2.00000
158 -2.3027 1.99798
159 -2.2764 1.98084
160 -2.2112 1.38140
161 -2.2087 1.33048
162 -1.3640 0.00000
163 -0.9934 0.00000
164 -0.2996 0.00000
165 0.1670 0.00000
166 0.4255 0.00000
167 0.6840 0.00000
168 1.0804 0.00000
169 1.2614 0.00000
170 1.4567 0.00000
171 1.5868 0.00000
172 1.7458 0.00000
173 1.9032 0.00000
174 2.0255 0.00000
175 2.0940 0.00000
176 2.2982 0.00000
177 2.4559 0.00000
178 2.5002 0.00000
179 2.6452 0.00000
180 2.6660 0.00000
181 2.7397 0.00000
182 2.7617 0.00000
183 2.8460 0.00000
184 3.0184 0.00000
185 3.1733 0.00000
186 3.1995 0.00000
187 3.4279 0.00000
188 3.5033 0.00000
189 3.5915 0.00000
190 3.6084 0.00000
191 3.7559 0.00000
192 3.7798 0.00000
193 3.8156 0.00000
194 3.8346 0.00000
195 3.9516 0.00000
196 4.0093 0.00000
197 4.0517 0.00000
198 4.1215 0.00000
199 4.2172 0.00000
200 4.3489 0.00000
201 4.3809 0.00000
202 4.4734 0.00000
203 4.5101 0.00000
204 4.6095 0.00000
205 4.6100 0.00000
206 4.7422 0.00000
207 4.7964 0.00000
208 4.8592 0.00000
209 4.9154 0.00000
210 4.9969 0.00000
211 5.0923 0.00000
212 5.1310 0.00000
213 5.1898 0.00000
214 5.2229 0.00000
215 5.3579 0.00000
216 5.4041 0.00000
217 5.4595 0.00000
218 5.5059 0.00000
219 5.5415 0.00000
220 5.5561 0.00000
221 5.5819 0.00000
222 5.7150 0.00000
223 5.8028 0.00000
224 5.8425 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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0.001 0.000 -0.000 -0.001 0.002 0.000 0.000 -0.000 0.003 0.004 0.019 -0.013 0.012
0.003 -0.000 -0.001 0.002 -0.005 0.000 -0.000 0.000 0.011 0.005 -0.013 0.047 0.000
0.007 -0.000 -0.002 -0.002 -0.000 0.000 0.000 0.000 0.012 0.015 0.012 0.000 0.031
------------------------ aborting loop because EDIFF is reached ----------------------------------------
Number of pair interactions contributing to vdW energy: 1289920
Edisp (eV): -4.94198
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76667.23385 76635.12754-82957.87110 -265.71566 1005.41706 390.66309
Hartree 81479.69569 81695.95344-75646.20051 -150.49903 477.76775 200.34450
E(xc) -1468.15400 -1470.18165 -1470.69583 -0.77091 3.02546 0.90633
Local ************************154326.17032 385.57326 -1340.74086 -536.71308
n-local -844.63571 -845.11670 -848.52122 1.17673 4.44983 1.28533
augment 207.22157 214.01681 214.84888 2.12403 -9.72795 -3.79077
Kinetic 6064.36427 6161.47753 6173.84795 28.63497 -142.69021 -52.78189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65346 -6.89576 -6.17503 0.00457 0.17011 0.07009
-------------------------------------------------------------------------------------
Total 0.89046 0.95265 -1.85791 0.52795 -2.32880 -0.01640
in kB 0.76865 0.82233 -1.60375 0.45573 -2.01023 -0.01415
external pressure = -0.00 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
direct lattice vectors reciprocal lattice vectors
7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000
0.000000000 9.900590000 0.000000000 0.000000000 0.101004082 0.000000000
0.000000000 0.000000000 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
7.210470000 9.900590000 26.000000000 0.138687215 0.101004082 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.307E+00 -.177E+01 0.136E+03 0.219E+00 0.169E+01 -.138E+03 0.260E-01 0.423E-01 0.401E+00 -.116E-03 0.976E-03 0.137E-02
-.307E+00 -.176E+01 0.136E+03 0.219E+00 0.169E+01 -.138E+03 0.260E-01 0.423E-01 0.401E+00 0.593E-04 -.899E-03 0.118E-02
-.946E+00 -.147E+01 -.280E+03 0.505E+00 0.169E+01 0.278E+03 0.432E+00 -.253E+00 0.141E+01 0.472E-04 -.170E-03 -.680E-03
-.946E+00 -.147E+01 -.280E+03 0.505E+00 0.169E+01 0.278E+03 0.432E+00 -.253E+00 0.141E+01 0.499E-04 -.217E-03 -.705E-03
0.695E+00 -.127E+02 -.270E+03 -.136E+01 0.135E+02 0.268E+03 0.654E+00 -.749E+00 0.275E+01 -.434E-03 0.593E-03 0.608E-02
0.360E+01 0.897E+01 0.983E+03 -.416E+01 -.927E+01 -.987E+03 0.853E-01 0.625E+00 0.233E+01 -.328E-02 -.142E-03 -.839E-02
0.695E+00 -.127E+02 -.270E+03 -.136E+01 0.135E+02 0.268E+03 0.654E+00 -.749E+00 0.275E+01 -.513E-03 0.110E-03 0.555E-02
0.360E+01 0.897E+01 0.983E+03 -.416E+01 -.927E+01 -.987E+03 0.853E-01 0.625E+00 0.233E+01 0.938E-03 0.268E-03 0.851E-02
-.155E+03 0.129E+03 -.338E+03 0.185E+03 -.155E+03 0.342E+03 -.301E+02 0.257E+02 -.476E+01 -.156E-02 -.272E-02 0.429E-02
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.149E+02 -.530E-02 0.877E-02 0.253E-03
-.155E+03 0.129E+03 -.338E+03 0.185E+03 -.155E+03 0.342E+03 -.301E+02 0.257E+02 -.476E+01 -.162E-02 -.271E-02 0.486E-02
0.217E+03 -.166E+03 0.110E+04 -.249E+03 0.196E+03 -.111E+04 0.324E+02 -.300E+02 0.149E+02 0.370E-02 -.705E-02 -.111E-02
0.810E+01 -.136E+03 -.685E+03 -.966E+01 0.161E+03 0.716E+03 0.156E+01 -.244E+02 -.308E+02 -.447E-02 -.895E-02 0.666E-02
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0.810E+01 -.136E+03 -.685E+03 -.966E+01 0.161E+03 0.716E+03 0.156E+01 -.244E+02 -.308E+02 -.450E-02 -.932E-02 0.658E-02
-.773E+01 0.209E+03 0.125E+04 0.905E+01 -.243E+03 -.129E+04 -.131E+01 0.343E+02 0.376E+02 0.115E-02 -.801E-02 -.498E-02
-.557E+02 -.122E+03 0.224E+03 0.649E+02 0.143E+03 -.264E+03 -.914E+01 -.204E+02 0.405E+02 -.945E-03 0.595E-02 0.958E-02
0.665E+02 0.117E+03 0.540E+03 -.761E+02 -.135E+03 -.506E+03 0.958E+01 0.169E+02 -.332E+02 0.813E-03 0.425E-02 -.590E-02
-.557E+02 -.122E+03 0.224E+03 0.649E+02 0.143E+03 -.264E+03 -.914E+01 -.204E+02 0.405E+02 -.108E-02 0.435E-02 0.916E-02
0.665E+02 0.117E+03 0.540E+03 -.761E+02 -.135E+03 -.506E+03 0.958E+01 0.169E+02 -.332E+02 -.135E-02 -.514E-02 0.109E-01
0.202E+03 0.110E+03 -.234E+03 -.239E+03 -.133E+03 0.232E+03 0.368E+02 0.225E+02 0.225E+01 -.146E-02 -.347E-02 0.585E-02
-.271E+03 -.102E+03 0.990E+03 0.312E+03 0.120E+03 -.993E+03 -.406E+02 -.186E+02 0.379E+01 -.619E-02 -.476E-02 -.169E-02
0.202E+03 0.110E+03 -.234E+03 -.239E+03 -.133E+03 0.232E+03 0.368E+02 0.225E+02 0.225E+01 -.164E-02 -.362E-02 0.497E-02
-.271E+03 -.102E+03 0.990E+03 0.312E+03 0.120E+03 -.993E+03 -.406E+02 -.186E+02 0.379E+01 0.692E-02 0.511E-02 0.261E-02
-.234E+02 -.355E+02 0.221E+03 0.119E+02 0.421E+02 -.257E+03 0.115E+02 -.651E+01 0.361E+02 0.812E-03 0.729E-03 0.496E-02
0.293E+02 0.382E+02 0.598E+03 -.183E+02 -.445E+02 -.568E+03 -.109E+02 0.637E+01 -.291E+02 -.290E-02 0.599E-02 0.375E-02
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0.292E+02 0.382E+02 0.598E+03 -.183E+02 -.445E+02 -.568E+03 -.109E+02 0.637E+01 -.291E+02 0.302E-02 -.585E-02 0.175E-02
-.292E+02 0.398E+02 0.568E+02 0.619E+02 -.529E+02 -.675E+02 -.329E+02 0.131E+02 0.110E+02 -.476E-03 -.336E-03 0.608E-02
0.380E+02 -.563E+02 0.775E+03 -.699E+02 0.700E+02 -.769E+03 0.318E+02 -.137E+02 -.521E+01 -.280E-02 -.673E-02 0.200E-02
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0.380E+02 -.563E+02 0.775E+03 -.699E+02 0.700E+02 -.769E+03 0.318E+02 -.137E+02 -.521E+01 0.222E-02 0.741E-02 0.162E-02
0.425E+02 -.664E+01 0.270E+03 -.591E+02 0.369E+02 -.275E+03 0.168E+02 -.301E+02 0.625E+01 0.571E-03 0.109E-02 0.779E-02
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0.425E+02 -.664E+01 0.270E+03 -.591E+02 0.369E+02 -.275E+03 0.168E+02 -.301E+02 0.625E+01 0.356E-03 -.117E-02 0.244E-02
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0.590E+01 0.125E+02 -.772E+03 -.159E+02 -.142E+02 0.802E+03 0.100E+02 0.168E+01 -.300E+02 0.324E-02 0.334E-02 -.190E-02
-.396E+02 0.932E+01 -.969E+03 0.297E+02 -.559E+01 0.932E+03 0.984E+01 -.371E+01 0.370E+02 0.519E-02 0.337E-02 -.189E-02
0.590E+01 0.125E+02 -.772E+03 -.159E+02 -.142E+02 0.802E+03 0.100E+02 0.168E+01 -.300E+02 0.323E-02 0.314E-02 -.182E-02
-.396E+02 0.932E+01 -.969E+03 0.297E+02 -.559E+01 0.932E+03 0.984E+01 -.371E+01 0.370E+02 0.518E-02 0.334E-02 -.197E-02
-.899E+01 0.208E+01 -.759E+03 0.315E+02 -.212E+02 0.767E+03 -.226E+02 0.190E+02 -.765E+01 -.532E-02 0.203E-03 0.814E-02
-.376E+01 0.445E+01 -.103E+04 0.384E+02 0.501E+01 0.103E+04 -.346E+02 -.943E+01 -.466E+01 0.416E-02 -.210E-02 -.773E-03
-.899E+01 0.208E+01 -.759E+03 0.315E+02 -.212E+02 0.767E+03 -.226E+02 0.190E+02 -.765E+01 -.534E-02 0.398E-03 0.806E-02
-.376E+01 0.445E+01 -.103E+04 0.384E+02 0.501E+01 0.103E+04 -.346E+02 -.943E+01 -.466E+01 0.416E-02 -.208E-02 -.690E-03
0.474E+01 -.360E+02 -.106E+04 -.549E+01 0.427E+02 0.102E+04 0.759E+00 -.669E+01 0.387E+02 -.304E-02 -.591E-03 -.368E-02
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0.409E+01 -.326E+02 -.460E+02 -.586E+01 0.368E+02 0.522E+02 0.199E+01 -.433E+01 -.636E+01 -.159E-04 -.631E-04 0.119E-02
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0.465E+02 -.210E+02 0.121E+03 -.525E+02 0.259E+02 -.123E+03 0.586E+01 -.476E+01 0.162E+01 0.588E-03 -.125E-02 0.999E-03
0.476E+02 0.297E+02 0.248E+02 -.541E+02 -.336E+02 -.256E+02 0.670E+01 0.397E+01 0.772E+00 -.197E-03 -.177E-03 0.943E-03
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0.476E+02 0.297E+02 0.248E+02 -.541E+02 -.336E+02 -.256E+02 0.670E+01 0.397E+01 0.772E+00 -.288E-03 0.188E-03 0.930E-03
-.423E+02 -.282E+02 0.115E+03 0.491E+02 0.322E+02 -.115E+03 -.664E+01 -.392E+01 -.637E+00 0.514E-03 0.977E-03 -.187E-03
0.173E+02 -.405E+02 -.400E+02 -.188E+02 0.470E+02 0.441E+02 0.139E+01 -.664E+01 -.418E+01 -.636E-04 0.809E-04 0.114E-02
-.184E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.183E+03 -.141E+01 0.657E+01 0.426E+01 -.703E-03 -.148E-02 0.499E-05
0.173E+02 -.405E+02 -.400E+02 -.188E+02 0.470E+02 0.441E+02 0.139E+01 -.664E+01 -.418E+01 -.123E-03 0.267E-03 0.973E-03
-.184E+02 0.357E+02 0.179E+03 0.198E+02 -.424E+02 -.183E+03 -.141E+01 0.657E+01 0.426E+01 0.607E-03 0.186E-02 0.493E-03
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0.218E+02 -.216E+02 0.158E+03 -.267E+02 0.237E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 -.413E-03 -.109E-03 -.231E-03
-.297E+02 0.216E+02 -.242E+02 0.343E+02 -.236E+02 0.298E+02 -.479E+01 0.200E+01 -.612E+01 0.342E-04 -.115E-03 0.786E-03
0.218E+02 -.216E+02 0.158E+03 -.267E+02 0.237E+02 -.165E+03 0.473E+01 -.197E+01 0.620E+01 0.704E-03 0.470E-04 0.131E-02
0.149E+02 0.532E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 0.734E-04 0.119E-03 0.153E-02
-.163E+02 -.571E+02 0.332E+02 0.176E+02 0.632E+02 -.287E+02 -.129E+01 -.622E+01 -.507E+01 -.910E-04 -.834E-04 0.511E-03
0.149E+02 0.532E+02 0.968E+02 -.162E+02 -.598E+02 -.103E+03 0.128E+01 0.615E+01 0.515E+01 0.669E-04 0.470E-04 0.382E-04
-.163E+02 -.571E+02 0.332E+02 0.176E+02 0.632E+02 -.287E+02 -.129E+01 -.622E+01 -.507E+01 0.892E-04 0.240E-03 0.103E-02
0.222E+02 -.239E+02 -.592E+02 -.243E+02 0.283E+02 0.541E+02 0.223E+01 -.436E+01 0.501E+01 0.163E-03 0.443E-04 0.334E-03
0.326E+02 0.478E+02 -.234E+03 -.365E+02 -.521E+02 0.240E+03 0.398E+01 0.428E+01 -.552E+01 -.716E-04 0.578E-04 -.244E-03
0.222E+02 -.239E+02 -.592E+02 -.243E+02 0.283E+02 0.541E+02 0.223E+01 -.436E+01 0.501E+01 0.161E-03 0.471E-05 0.372E-03
0.326E+02 0.478E+02 -.234E+03 -.365E+02 -.521E+02 0.240E+03 0.398E+01 0.428E+01 -.552E+01 -.719E-04 0.578E-04 -.252E-03
-.408E+02 0.208E+02 -.923E+02 0.464E+02 -.241E+02 0.896E+02 -.549E+01 0.328E+01 0.268E+01 0.102E-03 0.185E-03 0.138E-03
-.746E+02 -.279E+02 -.205E+03 0.815E+02 0.305E+02 0.208E+03 -.686E+01 -.260E+01 -.310E+01 -.856E-04 0.117E-03 -.545E-03
-.408E+02 0.208E+02 -.923E+02 0.464E+02 -.241E+02 0.896E+02 -.549E+01 0.328E+01 0.268E+01 0.969E-04 0.139E-03 0.144E-03
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0.397E+02 0.941E+01 -.842E+02 -.453E+02 -.120E+02 0.806E+02 0.562E+01 0.253E+01 0.360E+01 -.229E-03 0.137E-03 0.432E-03
0.713E+02 -.281E+02 -.212E+03 -.780E+02 0.307E+02 0.215E+03 0.668E+01 -.265E+01 -.367E+01 -.836E-05 0.117E-03 -.253E-03
0.397E+02 0.941E+01 -.842E+02 -.453E+02 -.120E+02 0.806E+02 0.562E+01 0.253E+01 0.360E+01 -.233E-03 0.183E-03 0.420E-03
0.713E+02 -.281E+02 -.212E+03 -.780E+02 0.307E+02 0.215E+03 0.668E+01 -.265E+01 -.367E+01 -.904E-05 0.121E-03 -.243E-03
0.870E+01 -.660E+02 -.139E+03 -.971E+01 0.742E+02 0.140E+03 0.997E+00 -.815E+01 -.132E+01 -.227E-03 -.581E-04 -.121E-03
0.112E+02 0.479E+02 -.127E+03 -.130E+02 -.538E+02 0.123E+03 0.175E+01 0.589E+01 0.398E+01 0.204E-03 -.189E-03 -.559E-03
0.870E+01 -.660E+02 -.139E+03 -.971E+01 0.742E+02 0.140E+03 0.997E+00 -.815E+01 -.132E+01 -.230E-03 -.385E-04 -.148E-03
0.112E+02 0.479E+02 -.127E+03 -.130E+02 -.538E+02 0.123E+03 0.175E+01 0.589E+01 0.398E+01 0.202E-03 -.195E-03 -.540E-03
0.681E+02 0.735E+00 -.229E+03 -.744E+02 -.103E+01 0.233E+03 0.643E+01 0.300E+00 -.473E+01 -.847E-04 -.177E-03 -.325E-03
0.383E+02 0.640E+01 -.251E+02 -.449E+02 -.737E+01 0.210E+02 0.656E+01 0.981E+00 0.410E+01 0.287E-04 -.121E-03 0.693E-03
0.681E+02 0.735E+00 -.229E+03 -.744E+02 -.103E+01 0.233E+03 0.643E+01 0.300E+00 -.473E+01 -.859E-04 -.173E-03 -.325E-03
0.383E+02 0.640E+01 -.251E+02 -.449E+02 -.737E+01 0.210E+02 0.656E+01 0.981E+00 0.410E+01 0.114E-04 -.914E-04 0.784E-03
-.684E+02 -.239E+01 -.228E+03 0.749E+02 0.234E+01 0.232E+03 -.660E+01 0.700E-01 -.459E+01 0.210E-03 -.682E-04 -.153E-03
-.347E+02 0.464E+01 -.228E+02 0.409E+02 -.519E+01 0.183E+02 -.612E+01 0.562E+00 0.453E+01 0.132E-03 0.344E-04 0.108E-02
-.684E+02 -.239E+01 -.228E+03 0.749E+02 0.234E+01 0.232E+03 -.660E+01 0.700E-01 -.459E+01 0.209E-03 -.722E-04 -.152E-03
-.347E+02 0.464E+01 -.228E+02 0.409E+02 -.519E+01 0.183E+02 -.612E+01 0.562E+00 0.453E+01 0.127E-03 0.144E-06 0.973E-03
-----------------------------------------------------------------------------------------------
0.582E+02 -.123E+02 -.124E+03 -.782E-12 0.706E-12 0.406E-11 -.582E+02 0.123E+02 0.124E+03 -.912E-03 -.384E-02 0.148E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.062678 -0.031135 -1.367327
3.60523 4.95029 15.29500 -0.062678 -0.031135 -1.367327
6.77632 8.98533 21.16869 -0.018230 -0.032120 0.048832
3.17108 4.03504 21.16869 -0.018230 -0.032120 0.048832
3.20673 8.11831 18.40973 -0.018818 0.032502 -0.101037
3.99071 1.77351 12.34881 -0.478493 0.333798 -1.787824
6.81197 3.16801 18.40973 -0.018818 0.032502 -0.101037
0.38547 6.72381 12.34881 -0.478493 0.333798 -1.787824
0.71652 2.19432 18.67603 -0.060319 -0.007203 0.078949
6.53042 7.73288 12.04996 0.466259 -0.282756 0.341002
4.32175 7.14462 18.67603 -0.060319 -0.007203 0.078949
2.92519 2.78258 12.04996 0.466259 -0.282756 0.341002
3.13845 9.08543 19.56088 -0.010665 -0.065855 0.034615
4.03060 0.75340 11.27865 0.007403 0.432855 0.542468
6.74369 4.13514 19.56088 -0.010665 -0.065855 0.034615
0.42537 5.70369 11.27865 0.007403 0.432855 0.542468
3.49092 8.81732 17.14604 0.044351 0.037082 -0.025298
3.67347 1.12733 13.66933 -0.003205 -0.382495 1.444804
7.09616 3.86702 17.14604 0.044351 0.037082 -0.025298
0.06823 6.07763 13.66933 -0.003205 -0.382495 1.444804
1.91646 7.38428 18.32655 0.012740 -0.024628 0.036004
5.31508 2.45511 12.46706 0.102445 0.080571 0.489255
5.52170 2.43399 18.32655 0.012740 -0.024628 0.036004
1.70985 7.40541 12.46706 0.102445 0.080571 0.489255
1.58847 0.70781 16.38946 0.004736 0.098991 0.489233
5.62200 9.19278 14.20054 0.056481 0.091892 0.734278
5.19370 5.65810 16.38946 0.004736 0.098991 0.489233
2.01677 4.24249 14.20054 0.056481 0.091892 0.734278
2.37590 5.00233 16.95806 -0.192712 -0.032125 0.432744
4.83457 4.89826 13.63194 -0.117900 -0.013688 0.678390
5.98113 0.05203 16.95806 -0.192712 -0.032125 0.432744
1.22934 9.84856 13.63194 -0.117900 -0.013688 0.678390
0.40072 7.92713 15.79183 0.278265 0.194778 1.067347
6.80975 1.97346 14.79817 0.127557 0.104017 1.017625
4.00595 2.97683 15.79183 0.278265 0.194778 1.067347
3.20452 6.92376 14.79817 0.127557 0.104017 1.017625
1.03806 0.39695 20.53556 -0.043675 -0.022100 -0.017526
1.08122 7.71637 22.04821 -0.023418 0.032840 -0.025435
4.64330 5.34725 20.53556 -0.043675 -0.022100 -0.017526
4.68646 2.76608 22.04821 -0.023418 0.032840 -0.025435
1.64568 5.21587 20.63722 -0.073236 -0.020037 -0.019960
1.89631 2.55015 22.03384 0.004743 0.033542 0.014226
5.25091 0.26558 20.63722 -0.073236 -0.020037 -0.019960
5.50155 7.50045 22.03384 0.004743 0.033542 0.014226
3.16712 5.14991 23.02272 0.008067 -0.008216 0.132090
3.20187 2.82102 19.56399 -0.001927 -0.006444 -0.107776
6.77235 0.19962 23.02272 0.008067 -0.008216 0.132090
6.80710 7.77131 19.56399 -0.001927 -0.006444 -0.107776
1.35905 1.22616 17.19492 0.187559 -0.156610 -0.240761
5.85142 8.67443 13.39508 0.035685 -0.267622 -0.517307
4.96429 6.17645 17.19492 0.187559 -0.156610 -0.240761
2.24618 3.72414 13.39508 0.035685 -0.267622 -0.517307
2.33469 0.09726 16.61138 -0.199658 0.193283 -0.023193
4.87578 9.80333 13.97862 -0.127978 0.145874 -0.252487
5.93992 5.04756 16.61138 -0.199658 0.193283 -0.023193
1.27055 4.85303 13.97862 -0.127978 0.145874 -0.252487
1.51617 4.51888 16.87672 0.238003 0.138508 -0.077284
5.69430 5.38171 13.71328 0.127482 0.128941 -0.281320
5.12141 9.46917 16.87672 0.238003 0.138508 -0.077284
2.08906 0.43142 13.71328 0.127482 0.128941 -0.281320
2.18513 5.81929 17.47167 -0.037595 -0.121998 -0.125690
5.02534 4.08130 13.11833 0.006324 -0.142843 -0.295296
5.79037 0.86900 17.47167 -0.037595 -0.121998 -0.125690
1.42010 9.03159 13.11833 0.006324 -0.142843 -0.295296
0.98930 7.66266 16.53308 -0.238943 0.011236 -0.553751
6.22117 2.23793 14.05692 -0.160861 0.079690 -0.641005
4.59454 2.71236 16.53308 -0.238943 0.011236 -0.553751
2.61593 7.18823 14.05692 -0.160861 0.079690 -0.641005
0.26598 7.16896 15.18459 -0.034605 -0.412332 -0.682340
6.94449 2.73163 15.40541 -0.036763 -0.204061 -0.565002
3.87121 2.21866 15.18459 -0.034605 -0.412332 -0.682340
3.33926 7.68193 15.40541 -0.036763 -0.204061 -0.565002
0.72826 1.02281 19.80458 0.059334 0.018381 -0.020997
0.61477 7.19759 22.74189 0.047147 -0.025200 0.006367
4.33349 5.97310 19.80458 0.059334 0.018381 -0.020997
4.22000 2.24730 22.74189 0.047147 -0.025200 0.006367
1.83456 9.82242 20.13119 0.032546 0.006504 -0.007233
1.92022 8.03255 22.45313 0.027567 0.020706 0.021954
5.43979 4.87213 20.13119 0.032546 0.006504 -0.007233
5.52546 3.08226 22.45313 0.027567 0.020706 0.021954
0.84842 4.87257 20.13113 0.014571 -0.036404 0.014092
1.07527 2.86067 22.46842 0.017076 -0.028183 0.028445
4.45365 -0.07773 20.13113 0.014571 -0.036404 0.014092
4.68050 7.81097 22.46842 0.017076 -0.028183 0.028445
1.51917 6.17137 20.78770 0.004050 0.041648 0.039194
1.63307 1.74902 21.48979 0.013480 0.024895 0.046931
5.12441 1.22107 20.78770 0.004050 0.041648 0.039194
5.23830 6.69931 21.48979 0.013480 0.024895 0.046931
2.38846 5.10737 23.62244 0.079499 -0.005906 -0.051169
2.37597 2.69767 19.03285 -0.012181 0.020096 0.015284
5.99369 0.15708 23.62244 0.079499 -0.005906 -0.051169
5.98120 7.64797 19.03285 -0.012181 0.020096 0.015284
0.35571 0.18325 23.60195 -0.081643 0.002383 -0.030954
0.38439 7.70082 18.96248 0.032133 0.024949 0.063846
3.96094 5.13355 23.60195 -0.081643 0.002383 -0.030954
3.98963 2.75052 18.96248 0.032133 0.024949 0.063846
-----------------------------------------------------------------------------------
total drift: 0.000580 -0.002017 -0.000758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7775411313 eV
energy without entropy= -500.7104225036 energy(sigma->0) = -500.74398182
d Force = 0.1289157E-02[ 0.108E-03, 0.247E-02] d Energy = 0.1335210E-02-0.461E-04
d Force = 0.1949141E+02[ 0.195E+02, 0.195E+02] d Ewald = 0.1949141E+02-0.258E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2538236E-02 (-0.1199516E+00)
number of electron 320.0000000 magnetization
augmentation part 24.2968653 magnetization
free energy = -0.495838097725E+03 energy without entropy= -0.495771051595E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2172956E-02 (-0.2013214E-02)
number of electron 320.0000000 magnetization
augmentation part 24.2782333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3073
0.3073
free energy = -0.495840270681E+03 energy without entropy= -0.495772280094E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2994398E-02 (-0.2603929E-03)
number of electron 320.0000000 magnetization
augmentation part 24.3494645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4942
0.9388 0.0496
free energy = -0.495843265079E+03 energy without entropy= -0.495782998856E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.3494399E-02 (-0.4592575E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2943328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
0.9382 0.9382 0.0493
free energy = -0.495839770680E+03 energy without entropy= -0.495772599390E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1862784E-02 (-0.7178320E-03)
number of electron 320.0000000 magnetization
augmentation part 24.2980109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
1.9672 0.9741 0.0489 0.0489
free energy = -0.495841633464E+03 energy without entropy= -0.495776223962E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1867268E-02 (-0.3657582E-03)
number of electron 320.0000000 magnetization
augmentation part 24.2964888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
2.1745 0.9557 0.4366 0.0489 0.0489
free energy = -0.495839766196E+03 energy without entropy= -0.495772706042E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3187983E-05 (-0.1407709E-04)
number of electron 320.0000000 magnetization
augmentation part 24.2956390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
2.2485 0.9223 0.9223 0.3592 0.0489 0.0489
free energy = -0.495839769384E+03 energy without entropy= -0.495772693052E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8122151E-06 (-0.1917483E-05)
number of electron 320.0000000 magnetization
augmentation part 24.2956390 magnetization
free energy = -0.495839770197E+03 energy without entropy= -0.495772565692E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5970 2 -41.5970 3 -44.6984 4 -44.6984 5-100.0967
6 -96.2812 7-100.0967 8 -96.2811 9 -79.8524 10 -76.0709
11 -79.8524 12 -76.0711 13 -79.8748 14 -75.9124 15 -79.8748
16 -75.9121 17 -79.5167 18 -76.4810 19 -79.5167 20 -76.4810
21 -79.7192 22 -76.3126 23 -79.7192 24 -76.3127 25 -78.8374
26 -76.9917 27 -78.8374 28 -76.9917 29 -78.9221 30 -76.6476
31 -78.9221 32 -76.6476 33 -78.4016 34 -77.7855 35 -78.4016
36 -77.7855 37 -80.6394 38 -81.7562 39 -80.6394 40 -81.7562
41 -80.4469 42 -81.0090 43 -80.4469 44 -81.0090 45 -81.6391
46 -80.1973 47 -81.6391 48 -80.1974 49 -42.6868 50 -40.2497
51 -42.6868 52 -40.2497 53 -42.4226 54 -40.3788 55 -42.4226
56 -40.3788 57 -42.4460 58 -40.0418 59 -42.4460 60 -40.0418
61 -42.7059 62 -40.1281 63 -42.7058 64 -40.1281 65 -42.4029
66 -40.9683 67 -42.4029 68 -40.9684 69 -41.6053 70 -41.7685
71 -41.6053 72 -41.7685 73 -43.6432 74 -45.2407 75 -43.6432
76 -45.2407 77 -43.6034 78 -45.2283 79 -43.6034 80 -45.2283
81 -43.4342 82 -44.8181 83 -43.4342 84 -44.8181 85 -44.2535
86 -44.0320 87 -44.2535 88 -44.0320 89 -45.2141 90 -43.6024
91 -45.2141 92 -43.6024 93 -45.2265 94 -43.4627 95 -45.2265
96 -43.4627
E-fermi : -2.1918 XC(G=0): -4.4487 alpha+bet : -3.1374
Fermi energy: -2.1917912252
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5070 2.00000
2 -28.4952 2.00000
3 -26.3928 2.00000
4 -26.3531 2.00000
5 -26.2061 2.00000
6 -26.1757 2.00000
7 -25.6625 2.00000
8 -25.6558 2.00000
9 -25.2905 2.00000
10 -25.1964 2.00000
11 -25.0574 2.00000
12 -25.0290 2.00000
13 -24.8354 2.00000
14 -24.8235 2.00000
15 -24.7887 2.00000
16 -24.7772 2.00000
17 -24.3763 2.00000
18 -24.3715 2.00000
19 -24.3329 2.00000
20 -24.2831 2.00000
21 -24.2261 2.00000
22 -24.1729 2.00000
23 -23.6082 2.00000
24 -23.5416 2.00000
25 -23.4874 2.00000
26 -23.4661 2.00000
27 -23.0347 2.00000
28 -23.0214 2.00000
29 -22.4048 2.00000
30 -22.3993 2.00000
31 -21.6973 2.00000
32 -21.6371 2.00000
33 -21.3911 2.00000
34 -21.3180 2.00000
35 -20.7778 2.00000
36 -20.6680 2.00000
37 -20.5390 2.00000
38 -20.5346 2.00000
39 -20.3289 2.00000
40 -20.3216 2.00000
41 -14.7695 2.00000
42 -14.4488 2.00000
43 -14.2064 2.00000
44 -14.1894 2.00000
45 -14.0643 2.00000
46 -14.0526 2.00000
47 -13.5658 2.00000
48 -13.4995 2.00000
49 -13.3929 2.00000
50 -13.2674 2.00000
51 -13.2616 2.00000
52 -13.1549 2.00000
53 -12.9222 2.00000
54 -12.8543 2.00000
55 -12.2567 2.00000
56 -12.1083 2.00000
57 -11.8865 2.00000
58 -11.7948 2.00000
59 -11.7793 2.00000
60 -11.6830 2.00000
61 -11.5247 2.00000
62 -11.4807 2.00000
63 -11.4385 2.00000
64 -11.3869 2.00000
65 -11.2006 2.00000
66 -11.0919 2.00000
67 -11.0154 2.00000
68 -10.8703 2.00000
69 -10.8276 2.00000
70 -10.7251 2.00000
71 -10.6374 2.00000
72 -10.5841 2.00000
73 -10.4726 2.00000
74 -10.4639 2.00000
75 -10.3558 2.00000
76 -10.2916 2.00000
77 -10.1867 2.00000
78 -10.0529 2.00000
79 -9.9999 2.00000
80 -9.8513 2.00000
81 -9.8009 2.00000
82 -9.6324 2.00000
83 -9.6022 2.00000
84 -9.5848 2.00000
85 -9.4088 2.00000
86 -9.1049 2.00000
87 -9.0980 2.00000
88 -9.0449 2.00000
89 -8.9044 2.00000
90 -8.8775 2.00000
91 -8.8579 2.00000
92 -8.4785 2.00000
93 -8.3964 2.00000
94 -8.3562 2.00000
95 -8.3238 2.00000
96 -8.2790 2.00000
97 -8.2352 2.00000
98 -8.1746 2.00000
99 -8.1190 2.00000
100 -8.1027 2.00000
101 -8.0506 2.00000
102 -8.0339 2.00000
103 -8.0195 2.00000
104 -7.9702 2.00000
105 -7.8975 2.00000
106 -7.8618 2.00000
107 -7.8473 2.00000
108 -7.8343 2.00000
109 -7.7867 2.00000
110 -7.6896 2.00000
111 -7.6177 2.00000
112 -7.4703 2.00000
113 -7.4540 2.00000
114 -7.3468 2.00000
115 -7.3350 2.00000
116 -7.3205 2.00000
117 -7.2833 2.00000
118 -7.2448 2.00000
119 -7.1511 2.00000
120 -7.1183 2.00000
121 -7.0940 2.00000
122 -7.0706 2.00000
123 -6.5987 2.00000
124 -6.4853 2.00000
125 -6.3374 2.00000
126 -6.2792 2.00000
127 -6.2233 2.00000
128 -6.1251 2.00000
129 -6.0746 2.00000
130 -6.0613 2.00000
131 -5.9997 2.00000
132 -5.9877 2.00000
133 -5.9105 2.00000
134 -5.8988 2.00000
135 -5.7728 2.00000
136 -5.7549 2.00000
137 -5.3976 2.00000
138 -5.1714 2.00000
139 -4.7365 2.00000
140 -4.7057 2.00000
141 -4.6811 2.00000
142 -4.6128 2.00000
143 -4.5068 2.00000
144 -4.4622 2.00000
145 -4.3313 2.00000
146 -4.2345 2.00000
147 -4.0763 2.00000
148 -4.0511 2.00000
149 -4.0486 2.00000
150 -4.0453 2.00000
151 -3.9468 2.00000
152 -3.8858 2.00000
153 -3.5747 2.00000
154 -3.5653 2.00000
155 -2.5940 2.00000
156 -2.5425 2.00000
157 -2.4847 2.00000
158 -2.3008 1.99794
159 -2.2745 1.98065
160 -2.2093 1.37882
161 -2.2067 1.32741
162 -1.3642 0.00000
163 -0.9887 0.00000
164 -0.2990 0.00000
165 0.1688 0.00000
166 0.4260 0.00000
167 0.6819 0.00000
168 1.0854 0.00000
169 1.2621 0.00000
170 1.4570 0.00000
171 1.5909 0.00000
172 1.7481 0.00000
173 1.9046 0.00000
174 2.0247 0.00000
175 2.0983 0.00000
176 2.2984 0.00000
177 2.4580 0.00000
178 2.5027 0.00000
179 2.6482 0.00000
180 2.6651 0.00000
181 2.7369 0.00000
182 2.7601 0.00000
183 2.8400 0.00000
184 3.0272 0.00000
185 3.1798 0.00000
186 3.1979 0.00000
187 3.4259 0.00000
188 3.4952 0.00000
189 3.5889 0.00000
190 3.6067 0.00000
191 3.7546 0.00000
192 3.7844 0.00000
193 3.8165 0.00000
194 3.8351 0.00000
195 3.9519 0.00000
196 4.0092 0.00000
197 4.0579 0.00000
198 4.1223 0.00000
199 4.2182 0.00000
200 4.3496 0.00000
201 4.3811 0.00000
202 4.4761 0.00000
203 4.5104 0.00000
204 4.6108 0.00000
205 4.6170 0.00000
206 4.7426 0.00000
207 4.7957 0.00000
208 4.8589 0.00000
209 4.9143 0.00000
210 4.9967 0.00000
211 5.0920 0.00000
212 5.1325 0.00000
213 5.1923 0.00000
214 5.2303 0.00000
215 5.3605 0.00000
216 5.4047 0.00000
217 5.4616 0.00000
218 5.5122 0.00000
219 5.5431 0.00000
220 5.5536 0.00000
221 5.5844 0.00000
222 5.7134 0.00000
223 5.8043 0.00000
224 5.8453 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5022 2.00000
2 -28.4963 2.00000
3 -26.3822 2.00000
4 -26.3623 2.00000
5 -26.1986 2.00000
6 -26.1833 2.00000
7 -25.6627 2.00000
8 -25.6594 2.00000
9 -25.2531 2.00000
10 -25.1961 2.00000
11 -25.0918 2.00000
12 -25.0755 2.00000
13 -24.8688 2.00000
14 -24.8618 2.00000
15 -24.7856 2.00000
16 -24.7799 2.00000
17 -24.3545 2.00000
18 -24.3514 2.00000
19 -24.2981 2.00000
20 -24.2576 2.00000
21 -24.1990 2.00000
22 -24.1624 2.00000
23 -23.6273 2.00000
24 -23.5972 2.00000
25 -23.4509 2.00000
26 -23.4358 2.00000
27 -23.0321 2.00000
28 -23.0254 2.00000
29 -22.4049 2.00000
30 -22.4022 2.00000
31 -21.6727 2.00000
32 -21.6412 2.00000
33 -21.3883 2.00000
34 -21.3548 2.00000
35 -20.7471 2.00000
36 -20.6956 2.00000
37 -20.5310 2.00000
38 -20.5271 2.00000
39 -20.3283 2.00000
40 -20.3246 2.00000
41 -14.7965 2.00000
42 -14.6685 2.00000
43 -14.1944 2.00000
44 -14.1840 2.00000
45 -14.0556 2.00000
46 -14.0520 2.00000
47 -13.5608 2.00000
48 -13.5196 2.00000
49 -13.3692 2.00000
50 -13.2967 2.00000
51 -13.2701 2.00000
52 -13.1206 2.00000
53 -12.9132 2.00000
54 -12.6924 2.00000
55 -12.2523 2.00000
56 -12.2317 2.00000
57 -11.8298 2.00000
58 -11.7570 2.00000
59 -11.6685 2.00000
60 -11.6006 2.00000
61 -11.5584 2.00000
62 -11.5070 2.00000
63 -11.2975 2.00000
64 -11.2740 2.00000
65 -11.1686 2.00000
66 -11.1659 2.00000
67 -10.9748 2.00000
68 -10.9348 2.00000
69 -10.8960 2.00000
70 -10.8257 2.00000
71 -10.5641 2.00000
72 -10.5523 2.00000
73 -10.4821 2.00000
74 -10.4781 2.00000
75 -10.3161 2.00000
76 -10.2566 2.00000
77 -10.2240 2.00000
78 -10.1687 2.00000
79 -9.9070 2.00000
80 -9.8375 2.00000
81 -9.7536 2.00000
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83 -9.6270 2.00000
84 -9.6023 2.00000
85 -9.2945 2.00000
86 -9.1866 2.00000
87 -9.1056 2.00000
88 -9.0781 2.00000
89 -8.9087 2.00000
90 -8.8950 2.00000
91 -8.7100 2.00000
92 -8.5354 2.00000
93 -8.4940 2.00000
94 -8.4914 2.00000
95 -8.2784 2.00000
96 -8.2414 2.00000
97 -8.2011 2.00000
98 -8.1848 2.00000
99 -8.1375 2.00000
100 -8.1023 2.00000
101 -8.0902 2.00000
102 -8.0509 2.00000
103 -8.0120 2.00000
104 -7.9602 2.00000
105 -7.9386 2.00000
106 -7.9352 2.00000
107 -7.7937 2.00000
108 -7.7696 2.00000
109 -7.6915 2.00000
110 -7.6635 2.00000
111 -7.6384 2.00000
112 -7.5206 2.00000
113 -7.4956 2.00000
114 -7.4023 2.00000
115 -7.3366 2.00000
116 -7.3213 2.00000
117 -7.2672 2.00000
118 -7.2211 2.00000
119 -7.1775 2.00000
120 -7.1703 2.00000
121 -7.1043 2.00000
122 -7.0880 2.00000
123 -6.5572 2.00000
124 -6.5116 2.00000
125 -6.3276 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: 1289942
Edisp (eV): -4.94121
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76648.27816 76617.35051-82938.28744 -265.33285 1003.14834 389.35497
Hartree 81460.81003 81677.53416-75627.29190 -150.87186 477.19920 199.95664
E(xc) -1468.17734 -1470.19440 -1470.71446 -0.76896 3.01782 0.90444
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n-local -844.72050 -845.14603 -848.54278 1.20512 4.43320 1.28416
augment 207.21969 214.01114 214.84028 2.10775 -9.69517 -3.78084
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -6.65299 -6.89280 -6.17410 0.00387 0.16932 0.07153
-------------------------------------------------------------------------------------
Total 0.83574 0.77777 -1.88116 0.46351 -2.25992 -0.01232
in kB 0.72141 0.67138 -1.62383 0.40010 -1.95077 -0.01063
external pressure = -0.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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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-----------------------------------------------------------------------------------------------
0.580E+02 -.123E+02 -.121E+03 -.533E-12 -.417E-12 -.270E-12 -.580E+02 0.123E+02 0.123E+03 -.263E-01 -.369E-01 -.213E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.062776 -0.032040 -1.366543
3.60523 4.95029 15.29500 -0.062776 -0.032040 -1.366543
6.77586 8.98553 21.17097 -0.014775 -0.019892 0.029792
3.17063 4.03524 21.17097 -0.014775 -0.019892 0.029792
3.20581 8.11781 18.40947 -0.001876 -0.003749 -0.044478
3.99071 1.77351 12.34881 -0.477752 0.334408 -1.781297
6.81105 3.16751 18.40947 -0.001876 -0.003749 -0.044478
0.38547 6.72381 12.34881 -0.477752 0.334408 -1.781297
0.71533 2.19312 18.67670 -0.052596 0.009789 0.049929
6.53042 7.73288 12.04996 0.462907 -0.280060 0.338356
4.32057 7.14342 18.67670 -0.052596 0.009789 0.049929
2.92519 2.78258 12.04996 0.462907 -0.280060 0.338356
3.13662 9.08022 19.56413 -0.010025 -0.038419 0.030888
4.03060 0.75340 11.27865 0.007017 0.427905 0.535354
6.74185 4.12993 19.56413 -0.010025 -0.038419 0.030888
0.42537 5.70369 11.27865 0.007017 0.427905 0.535354
3.49121 8.81993 17.14792 0.033579 0.023298 -0.021459
3.67347 1.12733 13.66933 -0.003087 -0.382972 1.445623
7.09644 3.86963 17.14792 0.033579 0.023298 -0.021459
0.06823 6.07763 13.66933 -0.003087 -0.382972 1.445623
1.91634 7.38220 18.32653 0.008865 -0.014655 0.009266
5.31508 2.45511 12.46706 0.105760 0.081819 0.488654
5.52158 2.43191 18.32653 0.008865 -0.014655 0.009266
1.70985 7.40541 12.46706 0.105760 0.081819 0.488654
1.58847 0.70781 16.38946 0.004262 0.098469 0.486902
5.62200 9.19278 14.20054 0.056364 0.091821 0.734678
5.19370 5.65810 16.38946 0.004262 0.098469 0.486902
2.01677 4.24249 14.20054 0.056364 0.091821 0.734678
2.37590 5.00233 16.95806 -0.192322 -0.036285 0.429142
4.83457 4.89826 13.63194 -0.118151 -0.013382 0.678890
5.98113 0.05203 16.95806 -0.192322 -0.036285 0.429142
1.22934 9.84856 13.63194 -0.118151 -0.013382 0.678890
0.40072 7.92713 15.79183 0.278937 0.195427 1.067151
6.80975 1.97346 14.79817 0.128775 0.105187 1.020813
4.00595 2.97683 15.79183 0.278937 0.195427 1.067151
3.20452 6.92376 14.79817 0.128775 0.105187 1.020813
1.03812 0.39783 20.53514 -0.043454 -0.029818 0.019319
1.08247 7.71791 22.04844 0.002401 0.051796 -0.028245
4.64335 5.34812 20.53514 -0.043454 -0.029818 0.019319
4.68770 2.76761 22.04844 0.002401 0.051796 -0.028245
1.64192 5.21505 20.64049 -0.056001 0.018265 -0.003115
1.89781 2.55004 22.03499 0.021965 0.029078 0.008125
5.24715 0.26476 20.64049 -0.056001 0.018265 -0.003115
5.50304 7.50034 22.03499 0.021965 0.029078 0.008125
3.16650 5.14996 23.02445 0.015937 -0.006949 0.070188
3.20328 2.82269 19.56375 -0.025624 -0.002910 -0.084169
6.77174 0.19966 23.02445 0.015937 -0.006949 0.070188
6.80852 7.77298 19.56375 -0.025624 -0.002910 -0.084169
1.35905 1.22616 17.19492 0.186946 -0.156372 -0.238072
5.85142 8.67443 13.39508 0.035501 -0.267744 -0.517326
4.96429 6.17645 17.19492 0.186946 -0.156372 -0.238072
2.24618 3.72414 13.39508 0.035501 -0.267744 -0.517326
2.33469 0.09726 16.61138 -0.201760 0.196839 -0.023369
4.87578 9.80333 13.97862 -0.128180 0.146188 -0.252813
5.93992 5.04756 16.61138 -0.201760 0.196839 -0.023369
1.27055 4.85303 13.97862 -0.128180 0.146188 -0.252813
1.51617 4.51888 16.87672 0.242396 0.141083 -0.076622
5.69430 5.38171 13.71328 0.127816 0.129196 -0.281443
5.12141 9.46917 16.87672 0.242396 0.141083 -0.076622
2.08906 0.43142 13.71328 0.127816 0.129196 -0.281443
2.18513 5.81929 17.47167 -0.037885 -0.121288 -0.124533
5.02534 4.08130 13.11833 0.006208 -0.142704 -0.295464
5.79037 0.86900 17.47167 -0.037885 -0.121288 -0.124533
1.42010 9.03159 13.11833 0.006208 -0.142704 -0.295464
0.98930 7.66266 16.53308 -0.240233 0.010103 -0.553212
6.22117 2.23793 14.05692 -0.161868 0.080424 -0.641960
4.59454 2.71236 16.53308 -0.240233 0.010103 -0.553212
2.61593 7.18823 14.05692 -0.161868 0.080424 -0.641960
0.26598 7.16896 15.18459 -0.034553 -0.412612 -0.682691
6.94449 2.73163 15.40541 -0.036783 -0.204748 -0.568154
3.87121 2.21866 15.18459 -0.034553 -0.412612 -0.682691
3.33926 7.68193 15.40541 -0.036783 -0.204748 -0.568154
0.73040 1.02495 19.80533 0.041776 0.030976 -0.043316
0.61527 7.19915 22.74123 0.048964 -0.032882 0.020131
4.33563 5.97525 19.80533 0.041776 0.030976 -0.043316
4.22051 2.24885 22.74123 0.048964 -0.032882 0.020131
1.83449 9.82331 20.13177 0.038786 -0.006211 -0.012865
1.92201 8.03486 22.45347 0.000279 0.007990 0.013831
5.43973 4.87302 20.13177 0.038786 -0.006211 -0.012865
5.52724 3.08457 22.45347 0.000279 0.007990 0.013831
0.84589 4.87136 20.13346 0.004484 -0.037261 0.010743
1.07671 2.85795 22.47063 0.002723 -0.022381 0.034667
4.45112 -0.07894 20.13346 0.004484 -0.037261 0.010743
4.68194 7.80825 22.47063 0.002723 -0.022381 0.034667
1.51816 6.17244 20.78710 0.005670 -0.002352 0.030098
1.63610 1.74956 21.48949 0.007349 0.019305 0.047680
5.12339 1.22215 20.78710 0.005670 -0.002352 0.030098
5.24133 6.69986 21.48949 0.007349 0.019305 0.047680
2.38937 5.10489 23.62375 0.029316 -0.006767 -0.017010
2.37649 2.70017 19.03379 -0.004644 0.016592 0.008812
5.99460 0.15459 23.62375 0.029316 -0.006767 -0.017010
5.98172 7.65046 19.03379 -0.004644 0.016592 0.008812
0.35455 0.18236 23.60251 -0.038300 0.002333 -0.002744
0.38581 7.70057 18.96293 0.037659 0.026161 0.051868
3.95978 5.13266 23.60251 -0.038300 0.002333 -0.002744
3.99105 2.75028 18.96293 0.037659 0.026161 0.051868
-----------------------------------------------------------------------------------
total drift: -0.000541 -0.000848 -0.001482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7809837969 eV
energy without entropy= -500.7137792920 energy(sigma->0) = -500.74738154
d Force = 0.3422925E-02[ 0.273E-02, 0.412E-02] d Energy = 0.3442666E-02-0.197E-04
d Force = 0.1714909E+02[ 0.172E+02, 0.171E+02] d Ewald = 0.1714909E+02 0.274E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003443 1 .order -0.003423 -0.004118 -0.002728
(g-gl).g = 0.110E-01 g.g = 0.118E-01 gl.gl = 0.175E-01
g(Force) = 0.118E-01 g(Stress)= 0.000E+00 ortho = 0.378E-03
gamma = 0.62801
trial = 0.34349
opt step = 1.01795 (harmonic = 1.01795) maximal distance =0.00967287
next E = -500.783643 (d E = -0.00610)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2177908E-02 (-0.4625646E+00)
number of electron 319.9999996 magnetization
augmentation part 24.3018896 magnetization
free energy = -0.495837591476E+03 energy without entropy= -0.495770702430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.9952106E-02 (-0.7634030E-02)
number of electron 319.9999996 magnetization
augmentation part 24.2490989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1952
0.1952
free energy = -0.495847543582E+03 energy without entropy= -0.495779762600E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3944024E-02 (-0.4432831E-02)
number of electron 319.9999996 magnetization
augmentation part 24.3762626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
0.9463 0.0512
free energy = -0.495851487606E+03 energy without entropy= -0.495796197120E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.7542656E-02 (-0.1019606E-03)
number of electron 319.9999996 magnetization
augmentation part 24.2956290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
1.9335 0.9928 0.0510
free energy = -0.495843944951E+03 energy without entropy= -0.495776698473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2440064E-02 (-0.7942477E-03)
number of electron 319.9999996 magnetization
augmentation part 24.3003804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7952
2.0913 0.9890 0.0512 0.0494
free energy = -0.495846385015E+03 energy without entropy= -0.495781528889E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.2482332E-02 (-0.5653710E-03)
number of electron 319.9999996 magnetization
augmentation part 24.3021340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
2.2268 0.8903 0.8903 0.0509 0.0489
free energy = -0.495843902683E+03 energy without entropy= -0.495777140070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7603037E-05 (-0.9705216E-05)
number of electron 319.9999996 magnetization
augmentation part 24.3021340 magnetization
free energy = -0.495843895080E+03 energy without entropy= -0.495776672186E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0714 0.9698 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -41.5965 2 -41.5965 3 -44.7063 4 -44.7063 5-100.0962
6 -96.2788 7-100.0962 8 -96.2783 9 -79.8361 10 -76.0666
11 -79.8361 12 -76.0660 13 -79.8638 14 -75.9089 15 -79.8638
16 -75.9095 17 -79.5399 18 -76.4793 19 -79.5399 20 -76.4792
21 -79.7190 22 -76.3094 23 -79.7190 24 -76.3090 25 -78.8355
26 -76.9917 27 -78.8355 28 -76.9917 29 -78.9167 30 -76.6468
31 -78.9167 32 -76.6468 33 -78.4011 34 -77.7907 35 -78.4012
36 -77.7907 37 -80.6301 38 -81.7536 39 -80.6301 40 -81.7536
41 -80.4438 42 -81.0199 43 -80.4438 44 -81.0199 45 -81.6527
46 -80.1950 47 -81.6527 48 -80.1950 49 -42.6829 50 -40.2487
51 -42.6829 52 -40.2487 53 -42.4245 54 -40.3783 55 -42.4245
56 -40.3784 57 -42.4459 58 -40.0410 59 -42.4459 60 -40.0409
61 -42.6995 62 -40.1269 63 -42.6995 64 -40.1267 65 -42.4028
66 -40.9709 67 -42.4029 68 -40.9708 69 -41.6047 70 -41.7769
71 -41.6048 72 -41.7768 73 -43.6422 74 -45.2477 75 -43.6422
76 -45.2477 77 -43.6057 78 -45.2069 79 -43.6057 80 -45.2069
81 -43.4387 82 -44.8334 83 -43.4387 84 -44.8334 85 -44.2280
86 -44.0431 87 -44.2280 88 -44.0431 89 -45.2568 90 -43.6016
91 -45.2568 92 -43.6016 93 -45.2636 94 -43.4637 95 -45.2636
96 -43.4637
E-fermi : -2.1887 XC(G=0): -4.4416 alpha+bet : -3.1374
Fermi energy: -2.1887446659
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5055 2.00000
2 -28.4937 2.00000
3 -26.3954 2.00000
4 -26.3495 2.00000
5 -26.2380 2.00000
6 -26.2013 2.00000
7 -25.6731 2.00000
8 -25.6666 2.00000
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45 -14.0906 2.00000
46 -14.0837 2.00000
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49 -13.4027 2.00000
50 -13.2732 2.00000
51 -13.2607 2.00000
52 -13.1596 2.00000
53 -12.9181 2.00000
54 -12.8529 2.00000
55 -12.2615 2.00000
56 -12.1051 2.00000
57 -11.8872 2.00000
58 -11.7957 2.00000
59 -11.7805 2.00000
60 -11.6775 2.00000
61 -11.5248 2.00000
62 -11.4807 2.00000
63 -11.4388 2.00000
64 -11.3877 2.00000
65 -11.2007 2.00000
66 -11.0909 2.00000
67 -11.0138 2.00000
68 -10.8683 2.00000
69 -10.8265 2.00000
70 -10.7233 2.00000
71 -10.6381 2.00000
72 -10.5858 2.00000
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91 -8.8602 2.00000
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95 -8.3243 2.00000
96 -8.2738 2.00000
97 -8.2333 2.00000
98 -8.1776 2.00000
99 -8.1229 2.00000
100 -8.1015 2.00000
101 -8.0529 2.00000
102 -8.0320 2.00000
103 -8.0214 2.00000
104 -7.9699 2.00000
105 -7.8884 2.00000
106 -7.8568 2.00000
107 -7.8542 2.00000
108 -7.8399 2.00000
109 -7.7849 2.00000
110 -7.6854 2.00000
111 -7.6137 2.00000
112 -7.4666 2.00000
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123 -6.5977 2.00000
124 -6.4847 2.00000
125 -6.3371 2.00000
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130 -6.0632 2.00000
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132 -5.9948 2.00000
133 -5.9075 2.00000
134 -5.9000 2.00000
135 -5.7712 2.00000
136 -5.7528 2.00000
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138 -5.1710 2.00000
139 -4.7353 2.00000
140 -4.7039 2.00000
141 -4.6796 2.00000
142 -4.6115 2.00000
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144 -4.4637 2.00000
145 -4.3304 2.00000
146 -4.2318 2.00000
147 -4.0740 2.00000
148 -4.0483 2.00000
149 -4.0460 2.00000
150 -4.0431 2.00000
151 -3.9457 2.00000
152 -3.8856 2.00000
153 -3.5740 2.00000
154 -3.5647 2.00000
155 -2.5912 2.00000
156 -2.5400 2.00000
157 -2.4821 2.00000
158 -2.2981 1.99801
159 -2.2717 1.98105
160 -2.2061 1.37584
161 -2.2036 1.32580
162 -1.3648 0.00000
163 -0.9795 0.00000
164 -0.2977 0.00000
165 0.1722 0.00000
166 0.4272 0.00000
167 0.6776 0.00000
168 1.0946 0.00000
169 1.2633 0.00000
170 1.4574 0.00000
171 1.5974 0.00000
172 1.7529 0.00000
173 1.9072 0.00000
174 2.0229 0.00000
175 2.1061 0.00000
176 2.2989 0.00000
177 2.4622 0.00000
178 2.5072 0.00000
179 2.6533 0.00000
180 2.6625 0.00000
181 2.7323 0.00000
182 2.7577 0.00000
183 2.8289 0.00000
184 3.0428 0.00000
185 3.1911 0.00000
186 3.1952 0.00000
187 3.4204 0.00000
188 3.4775 0.00000
189 3.5839 0.00000
190 3.6063 0.00000
191 3.7521 0.00000
192 3.7891 0.00000
193 3.8197 0.00000
194 3.8391 0.00000
195 3.9540 0.00000
196 4.0094 0.00000
197 4.0703 0.00000
198 4.1268 0.00000
199 4.2201 0.00000
200 4.3516 0.00000
201 4.3800 0.00000
202 4.4814 0.00000
203 4.5142 0.00000
204 4.6137 0.00000
205 4.6287 0.00000
206 4.7432 0.00000
207 4.7943 0.00000
208 4.8621 0.00000
209 4.9132 0.00000
210 4.9984 0.00000
211 5.0913 0.00000
212 5.1348 0.00000
213 5.1977 0.00000
214 5.2455 0.00000
215 5.3647 0.00000
216 5.4093 0.00000
217 5.4664 0.00000
218 5.5286 0.00000
219 5.5464 0.00000
220 5.5492 0.00000
221 5.5901 0.00000
222 5.7106 0.00000
223 5.8086 0.00000
224 5.8494 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.5008 2.00000
2 -28.4948 2.00000
3 -26.3839 2.00000
4 -26.3610 2.00000
5 -26.2281 2.00000
6 -26.2099 2.00000
7 -25.6734 2.00000
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17 -24.3731 2.00000
18 -24.3642 2.00000
19 -24.2892 2.00000
20 -24.2502 2.00000
21 -24.1902 2.00000
22 -24.1490 2.00000
23 -23.6236 2.00000
24 -23.5938 2.00000
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26 -23.4340 2.00000
27 -23.0317 2.00000
28 -23.0250 2.00000
29 -22.4096 2.00000
30 -22.4068 2.00000
31 -21.6723 2.00000
32 -21.6409 2.00000
33 -21.3874 2.00000
34 -21.3539 2.00000
35 -20.7449 2.00000
36 -20.6936 2.00000
37 -20.5281 2.00000
38 -20.5242 2.00000
39 -20.3250 2.00000
40 -20.3213 2.00000
41 -14.7965 2.00000
42 -14.6664 2.00000
43 -14.2016 2.00000
44 -14.1890 2.00000
45 -14.0819 2.00000
46 -14.0811 2.00000
47 -13.5651 2.00000
48 -13.5291 2.00000
49 -13.3788 2.00000
50 -13.2995 2.00000
51 -13.2686 2.00000
52 -13.1202 2.00000
53 -12.9160 2.00000
54 -12.6988 2.00000
55 -12.2575 2.00000
56 -12.2312 2.00000
57 -11.8282 2.00000
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60 -11.6002 2.00000
61 -11.5572 2.00000
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100 -8.1030 2.00000
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152 -3.8331 2.00000
153 -3.5823 2.00000
154 -3.5762 2.00000
155 -2.5259 2.00000
156 -2.4973 2.00000
157 -2.2877 1.99488
158 -2.2753 1.98559
159 -2.2122 1.49313
160 -2.2106 1.46284
161 -2.2053 1.35957
162 -1.3407 0.00000
163 -0.8921 0.00000
164 -0.4100 0.00000
165 -0.2305 0.00000
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167 0.3765 0.00000
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181 2.9068 0.00000
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183 3.0474 0.00000
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186 3.2116 0.00000
187 3.3469 0.00000
188 3.4073 0.00000
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190 3.4600 0.00000
191 3.5380 0.00000
192 3.6767 0.00000
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207 4.7478 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.4996 2.00000
2 -28.4996 2.00000
3 -26.3751 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: 1289924
Edisp (eV): -4.93973
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 212.73865 212.73865 212.73865
Ewald 76611.03353 76582.39543-82899.84550 -264.55828 998.62899 386.79056
Hartree 81424.62083 81642.37564-75590.76131 -151.64673 476.15690 199.23356
E(xc) -1468.21933 -1470.21559 -1470.74710 -0.76493 3.00253 0.90050
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augment 207.23112 214.01500 214.83556 2.07242 -9.62779 -3.75856
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-------------------------------------------------------------------------------------
Total 0.90788 0.58781 -1.83459 0.35264 -2.16696 -0.02034
in kB 0.78368 0.50740 -1.58363 0.30440 -1.87053 -0.01756
external pressure = -0.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 750.00
volume of cell : 1856.09
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length of vectors
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-----------------------------------------------------------------------------------------------
0.575E+02 -.123E+02 -.117E+03 0.924E-13 -.790E-13 0.690E-11 -.574E+02 0.124E+02 0.121E+03 -.509E-01 -.373E-01 -.405E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 15.29500 -0.063031 -0.033858 -1.364460
3.60523 4.95029 15.29500 -0.063031 -0.033858 -1.364460
6.77496 8.98592 21.17544 -0.008061 0.004018 -0.009056
3.16973 4.03563 21.17544 -0.008061 0.004018 -0.009056
3.20400 8.11682 18.40897 0.031303 -0.074135 0.068647
3.99071 1.77351 12.34881 -0.477188 0.333279 -1.778258
6.80924 3.16653 18.40897 0.031303 -0.074135 0.068647
0.38547 6.72381 12.34881 -0.477188 0.333279 -1.778258
0.71301 2.19076 18.67800 -0.036644 0.043580 -0.007728
6.53042 7.73288 12.04996 0.459575 -0.276273 0.335892
4.31825 7.14106 18.67800 -0.036644 0.043580 -0.007728
2.92519 2.78258 12.04996 0.459575 -0.276273 0.335892
3.13301 9.06999 19.57049 -0.008352 0.017315 0.022017
4.03060 0.75340 11.27865 0.007217 0.424223 0.530349
6.73825 4.11970 19.57049 -0.008352 0.017315 0.022017
0.42537 5.70369 11.27865 0.007217 0.424223 0.530349
3.49177 8.82505 17.15163 0.012088 -0.005592 -0.013024
3.67347 1.12733 13.66933 -0.002998 -0.383899 1.447674
7.09700 3.87476 17.15163 0.012088 -0.005592 -0.013024
0.06823 6.07763 13.66933 -0.002998 -0.383899 1.447674
1.91611 7.37812 18.32649 -0.000357 0.005471 -0.043414
5.31508 2.45511 12.46706 0.108896 0.082913 0.488900
5.52135 2.42783 18.32649 -0.000357 0.005471 -0.043414
1.70985 7.40541 12.46706 0.108896 0.082913 0.488900
1.58847 0.70781 16.38946 0.003559 0.097341 0.482329
5.62200 9.19278 14.20054 0.055783 0.091917 0.735739
5.19370 5.65810 16.38946 0.003559 0.097341 0.482329
2.01677 4.24249 14.20054 0.055783 0.091917 0.735739
2.37590 5.00233 16.95806 -0.191651 -0.044642 0.421582
4.83457 4.89826 13.63194 -0.118117 -0.013282 0.679492
5.98113 0.05203 16.95806 -0.191651 -0.044642 0.421582
1.22934 9.84856 13.63194 -0.118117 -0.013282 0.679492
0.40072 7.92713 15.79183 0.280188 0.196408 1.066185
6.80975 1.97346 14.79817 0.130686 0.107730 1.026154
4.00595 2.97683 15.79183 0.280188 0.196408 1.066185
3.20452 6.92376 14.79817 0.130686 0.107730 1.026154
1.03821 0.39955 20.53432 -0.043704 -0.045678 0.092449
1.08492 7.72092 22.04890 0.053248 0.088363 -0.031377
4.64345 5.34984 20.53432 -0.043704 -0.045678 0.092449
4.69015 2.77062 22.04890 0.053248 0.088363 -0.031377
1.63453 5.21344 20.64690 -0.020720 0.096830 0.027928
1.90074 2.54982 22.03725 0.053967 0.021612 -0.003288
5.23977 0.26315 20.64690 -0.020720 0.096830 0.027928
5.50598 7.50012 22.03725 0.053967 0.021612 -0.003288
3.16530 5.15004 23.02785 0.031335 -0.003071 -0.051369
3.20606 2.82597 19.56330 -0.072374 0.003671 -0.038093
6.77053 0.19975 23.02785 0.031335 -0.003071 -0.051369
6.81130 7.77627 19.56330 -0.072374 0.003671 -0.038093
1.35905 1.22616 17.19492 0.185647 -0.155803 -0.232381
5.85142 8.67443 13.39508 0.035631 -0.268285 -0.517867
4.96429 6.17645 17.19492 0.185647 -0.155803 -0.232381
2.24618 3.72414 13.39508 0.035631 -0.268285 -0.517867
2.33469 0.09726 16.61138 -0.205748 0.203666 -0.023427
4.87578 9.80333 13.97862 -0.128518 0.146782 -0.253265
5.93992 5.04756 16.61138 -0.205748 0.203666 -0.023427
1.27055 4.85303 13.97862 -0.128518 0.146782 -0.253265
1.51617 4.51888 16.87672 0.250950 0.146070 -0.075081
5.69430 5.38171 13.71328 0.128220 0.129517 -0.281627
5.12141 9.46917 16.87672 0.250950 0.146070 -0.075081
2.08906 0.43142 13.71328 0.128220 0.129517 -0.281627
2.18513 5.81929 17.47167 -0.038473 -0.119697 -0.121885
5.02534 4.08130 13.11833 0.006003 -0.142723 -0.295764
5.79037 0.86900 17.47167 -0.038473 -0.119697 -0.121885
1.42010 9.03159 13.11833 0.006003 -0.142723 -0.295764
0.98930 7.66266 16.53308 -0.242698 0.007833 -0.551726
6.22117 2.23793 14.05692 -0.163755 0.081885 -0.643743
4.59454 2.71236 16.53308 -0.242698 0.007833 -0.551726
2.61593 7.18823 14.05692 -0.163755 0.081885 -0.643743
0.26598 7.16896 15.18459 -0.034397 -0.412960 -0.683086
6.94449 2.73163 15.40541 -0.036838 -0.205995 -0.573987
3.87121 2.21866 15.18459 -0.034397 -0.412960 -0.683086
3.33926 7.68193 15.40541 -0.036838 -0.205995 -0.573987
0.73460 1.02916 19.80683 0.007506 0.055588 -0.086650
0.61627 7.20221 22.73995 0.052811 -0.046949 0.045581
4.33984 5.97946 19.80683 0.007506 0.055588 -0.086650
4.22150 2.25191 22.73995 0.052811 -0.046949 0.045581
1.83436 9.82506 20.13292 0.051341 -0.031340 -0.023957
1.92552 8.03940 22.45414 -0.055011 -0.017844 -0.003479
5.43959 4.87476 20.13292 0.051341 -0.031340 -0.023957
5.53076 3.08911 22.45414 -0.055011 -0.017844 -0.003479
0.84092 4.86898 20.13805 -0.015225 -0.039169 0.003738
1.07954 2.85262 22.47497 -0.023042 -0.012347 0.044987
4.44615 -0.08131 20.13805 -0.015225 -0.039169 0.003738
4.68477 7.80291 22.47497 -0.023042 -0.012347 0.044987
1.51616 6.17455 20.78592 0.008674 -0.091462 0.012512
1.64205 1.75062 21.48890 -0.004849 0.008402 0.048643
5.12139 1.22426 20.78592 0.008674 -0.091462 0.012512
5.24729 6.70092 21.48890 -0.004849 0.008402 0.048643
2.39116 5.10001 23.62631 -0.067938 -0.009431 0.049803
2.37752 2.70507 19.03563 0.010775 0.009591 -0.003472
5.99639 0.14972 23.62631 -0.067938 -0.009431 0.049803
5.98275 7.65536 19.03563 0.010775 0.009591 -0.003472
0.35227 0.18061 23.60361 0.046096 0.002128 0.052147
0.38860 7.70009 18.96383 0.048194 0.028301 0.028715
3.95750 5.13090 23.60361 0.046096 0.002128 0.052147
3.99383 2.74980 18.96383 0.048194 0.028301 0.028715
-----------------------------------------------------------------------------------
total drift: -0.002806 0.001770 -0.009685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -500.7836294017 eV
energy without entropy= -500.7164065077 energy(sigma->0) = -500.75001795
d Force = 0.2591835E-02[-0.173E-03, 0.536E-02] d Energy = 0.2645605E-02-0.538E-04
d Force = 0.3375778E+02[ 0.338E+02, 0.337E+02] d Ewald = 0.3375779E+02-0.579E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8728227E-03 (-0.1712601E+00)
number of electron 319.9999996 magnetization
augmentation part 24.2941057 magnetization
free energy = -0.495844775505E+03 energy without entropy= -0.495777471934E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6232998E-02 (-0.3186209E-02)
number of electron 319.9999996 magnetization
augmentation part 24.3516429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1454
0.1454
free energy = -0.495851008503E+03 energy without entropy= -0.495790807476E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1579796E-03 (-0.1439682E-03)
number of electron 319.9999996 magnetization
augmentation part 24.2466538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5313
1.0121 0.0506
free energy = -0.495850850524E+03 energy without entropy= -0.495783129086E+03
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--------------------------------------- Iteration 47( 4) ---------------------------------------
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eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3368094E-02 (-0.7449123E-03)
number of electron 319.9999996 magnetization
augmentation part 24.2955548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
1.9735 1.0425 0.0507
free energy = -0.495847482430E+03 energy without entropy= -0.495780280179E+03
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--------------------------------------- Iteration 47( 5) ---------------------------------------
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eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1815446E-03 (-0.1402084E-03)
number of electron 319.9999996 magnetization
augmentation part 24.2975680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
2.0079 1.0427 0.0507 0.0681
free energy = -0.495847663975E+03 energy without entropy= -0.495780797353E+03
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--------------------------------------- Iteration 47( 6) ---------------------------------------
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eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1589128E-03 (-0.2872369E-03)
number of electron 319.9999996 magnetization
augmentation part 24.2977127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7586
2.0879 1.0293 0.5778 0.0507 0.0473
free energy = -0.495847505062E+03 energy without entropy= -0.495780505196E+03
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--------------------------------------- Iteration 47( 7) ---------------------------------------