vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.11.08 19:56:01
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 0.77 1.11 0.82 0.32
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
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 C 08Apr2002
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 Si 05Jan2001
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 B 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.329 0.617 0.133- 52 1.88 59 1.89
2 0.338 0.351 0.864- 58 1.83 53 1.90
3 0.633 0.374 0.149- 56 1.87 55 1.91
4 0.676 0.907 0.670- 85 1.05 57 1.85
5 0.346 0.875 0.313- 59 1.82 50 1.83
6 0.124 0.319 0.620- 49 1.82 53 1.88
7 0.826 0.356 0.411- 51 1.86 55 1.94
8 0.882 0.659 0.603- 72 1.59 54 1.88
9 0.819 0.255 0.994- 71 1.81 64 1.83
10 0.831 0.780 0.047- 65 1.76 70 1.80
11 0.153 0.238 0.014- 66 1.84 69 1.85
12 0.206 0.719 0.962- 67 1.79 68 1.80
13 0.255 0.969 0.820- 62 1.79 68 1.82
14 0.215 0.996 0.162- 69 1.80 63 1.81
15 0.737 0.996 0.210- 70 1.79 60 1.84
16 0.774 0.006 0.859- 71 1.78 61 1.79
17 0.969 0.189 0.746- 61 1.80 64 1.83
18 0.038 0.801 0.737- 62 1.76 67 1.77
19 0.992 0.161 0.246- 66 1.81 63 1.81
20 0.986 0.560 0.870- 23 1.54 67 1.73 54 1.82
21 0.931 0.414 0.112- 66 1.82 55 1.90
22 0.032 0.585 0.115- 65 1.83 52 1.85
23 0.046 0.423 0.896- 20 1.54 64 1.84 53 1.90
24 0.591 0.931 0.958- 57 1.85 70 1.90
25 0.581 0.088 0.056- 71 1.79 56 1.82
26 0.420 0.892 0.039- 68 1.76 59 1.81
27 0.399 0.074 0.948- 58 1.83 69 1.85
28 0.936 0.925 0.627- 72 1.57 61 1.88
29 0.075 0.929 0.409- 63 1.82 50 1.83
30 0.089 0.036 0.590- 49 1.78 62 1.78
31 0.776 0.426 0.756- 54 1.80 64 1.89
32 0.775 0.605 0.270- 55 1.83 65 1.85
33 0.185 0.387 0.261- 66 1.84 52 1.84
34 0.217 0.573 0.716- 67 1.76 53 1.79
35 0.452 0.741 0.789- 57 1.84 68 1.88
36 0.382 0.231 0.209- 56 1.83 69 1.87
37 0.585 0.744 0.207- 59 1.80 70 1.87
38 0.598 0.231 0.799- 58 1.84 71 1.85
39 0.744 0.844 0.469- 72 1.52 60 1.83
40 0.715 0.154 0.612- 51 1.81 61 1.88
41 0.277 0.815 0.581- 50 1.78 62 1.79
42 0.244 0.174 0.393- 49 1.81 63 1.84
43 0.742 0.702 0.883- 73 1.05 79 1.09 57 1.86 54 1.87
44 0.634 0.137 0.337- 74 1.08 80 1.09 56 1.83 51 1.83
45 0.356 0.132 0.661- 75 1.09 81 1.09 58 1.83 49 1.83
46 0.150 0.641 0.391- 76 1.09 82 1.09 52 1.86 50 1.86
47 0.979 0.825 0.286- 83 1.08 77 1.09 65 1.83 60 1.87
48 0.909 0.074 0.427- 84 1.06 78 1.08 60 1.79 51 1.80
49 0.205 0.167 0.568- 30 1.78 42 1.81 6 1.82 45 1.83
50 0.213 0.812 0.417- 41 1.78 29 1.83 5 1.83 46 1.86
51 0.771 0.184 0.445- 48 1.80 40 1.81 44 1.83 7 1.86
52 0.176 0.565 0.225- 33 1.84 22 1.85 46 1.86 1 1.88
53 0.185 0.408 0.771- 34 1.79 6 1.88 2 1.90 23 1.90
54 0.839 0.592 0.771- 31 1.80 20 1.82 43 1.87 8 1.88
55 0.791 0.427 0.237- 32 1.83 21 1.90 3 1.91 7 1.94
56 0.560 0.209 0.188- 25 1.82 44 1.83 36 1.83 3 1.87
57 0.615 0.817 0.817- 35 1.84 24 1.85 4 1.85 43 1.86
58 0.420 0.198 0.817- 45 1.83 2 1.83 27 1.83 38 1.84
59 0.413 0.778 0.177- 37 1.80 26 1.81 5 1.82 1 1.89
60 0.841 0.933 0.345- 48 1.79 39 1.83 15 1.84 47 1.87
61 0.846 0.066 0.709- 16 1.79 17 1.80 40 1.88 28 1.88
62 0.165 0.906 0.682- 18 1.76 30 1.78 13 1.79 41 1.79
63 0.130 0.063 0.304- 84 1.70 14 1.81 19 1.81 29 1.82 42 1.84
64 0.902 0.322 0.848- 17 1.83 9 1.83 23 1.84 31 1.89
65 0.906 0.696 0.181- 10 1.76 22 1.83 47 1.83 32 1.85
66 0.062 0.301 0.159- 19 1.81 21 1.82 33 1.84 11 1.84
67 0.112 0.666 0.820- 20 1.73 34 1.76 18 1.77 12 1.79
68 0.333 0.829 0.902- 26 1.76 12 1.80 13 1.82 35 1.88
69 0.289 0.135 0.080- 14 1.80 27 1.85 11 1.85 36 1.87
70 0.685 0.862 0.105- 15 1.79 10 1.80 37 1.87 24 1.90
71 0.692 0.146 0.930- 16 1.78 25 1.79 9 1.81 38 1.85
72 0.849 0.810 0.572- 39 1.52 28 1.57 8 1.59
73 0.814 0.764 0.924- 43 1.05
74 0.715 0.128 0.269- 44 1.08
75 0.284 0.092 0.729- 45 1.09
76 0.197 0.577 0.464- 46 1.09
77 0.049 0.883 0.229- 47 1.09
78 0.946 0.046 0.523- 48 1.08
79 0.698 0.643 0.961- 43 1.09
80 0.588 0.223 0.382- 44 1.09
81 0.377 0.233 0.631- 45 1.09
82 0.044 0.641 0.411- 46 1.09
83 0.028 0.779 0.370- 47 1.08
84 0.986 0.118 0.371- 48 1.06 63 1.70
85 0.597 0.924 0.605- 4 1.05
LATTYP: Found a simple cubic cell.
ALAT = 10.1104000000
Lattice vectors:
A1 = ( 10.1104000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1104000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1104000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1033.4870
direct lattice vectors reciprocal lattice vectors
10.110400000 0.000000000 0.000000000 0.098908055 0.000000000 0.000000000
0.000000000 10.110400000 0.000000000 0.000000000 0.098908055 0.000000000
0.000000000 0.000000000 10.110400000 0.000000000 0.000000000 0.098908055
length of vectors
10.110400000 10.110400000 10.110400000 0.098908055 0.098908055 0.098908055
position of ions in fractional coordinates (direct lattice)
0.329122770 0.617061490 0.133497300
0.337990680 0.351374410 0.864277800
0.632906440 0.373829630 0.148861740
0.675725790 0.906646280 0.670072560
0.346343320 0.875222150 0.313032380
0.124331030 0.318874080 0.619747980
0.825848280 0.355528030 0.411193310
0.881775470 0.659078290 0.602875370
0.819234380 0.254571450 0.993939710
0.831265220 0.779723820 0.047229530
0.152888360 0.238442220 0.013820560
0.206118020 0.718851330 0.961510660
0.255114910 0.969481240 0.820259540
0.215047040 0.995649400 0.162312340
0.736817100 0.995787330 0.209526330
0.773608160 0.006194370 0.859411180
0.969175470 0.188969890 0.745888600
0.037636270 0.800982830 0.737248880
0.991783590 0.161380290 0.245616150
0.986317240 0.560426360 0.869793630
0.930522390 0.414095690 0.112483410
0.031806080 0.585090330 0.115058760
0.045923250 0.422791810 0.896413120
0.591274130 0.931332750 0.958299600
0.581271230 0.088440610 0.056443660
0.420318080 0.891779080 0.038657050
0.399129720 0.073734030 0.947966710
0.935997810 0.924897010 0.627307650
0.075373250 0.928572490 0.409318900
0.088674270 0.036406960 0.590372850
0.776104330 0.426411160 0.756365840
0.774696760 0.605040530 0.269628980
0.185219480 0.387215860 0.261455800
0.217365400 0.573021420 0.716280050
0.451960040 0.741314630 0.788994390
0.381565250 0.231296690 0.208503080
0.585400880 0.744445580 0.207339140
0.598269900 0.231482740 0.798753210
0.744479680 0.844275390 0.469141260
0.714835510 0.154471940 0.612109850
0.277380360 0.814732470 0.581224400
0.244027240 0.173725180 0.393338760
0.741822270 0.701949720 0.882997850
0.633697500 0.136918100 0.336657700
0.356463860 0.132290840 0.661016170
0.149776190 0.640794570 0.390762840
0.978586710 0.824538780 0.286271820
0.909451260 0.073970320 0.426708250
0.205084070 0.166738060 0.568364700
0.212791630 0.811581710 0.417203940
0.770786640 0.183817120 0.445057100
0.175834200 0.565348900 0.225433510
0.185019560 0.407528390 0.771332650
0.838832590 0.591917700 0.771110160
0.790880560 0.427442270 0.237104360
0.560130820 0.208623910 0.188198480
0.614551000 0.817438460 0.817449900
0.420421710 0.197518910 0.817027960
0.413331880 0.777885800 0.177037260
0.841135310 0.932826360 0.345010890
0.845745970 0.065697450 0.709264640
0.164632990 0.906489930 0.682190900
0.129765960 0.063421110 0.303824280
0.901586730 0.322459000 0.847673690
0.905639910 0.696261640 0.180972080
0.062446910 0.300821120 0.159115880
0.112459830 0.665787060 0.820498490
0.333150540 0.828974110 0.902004490
0.288942150 0.135109370 0.080109050
0.685069920 0.862487990 0.105320870
0.691812400 0.145562330 0.930120920
0.848874780 0.809508060 0.571569780
0.813800760 0.764013000 0.924316230
0.715467550 0.127658730 0.268816420
0.283764210 0.091645560 0.728721690
0.196975670 0.577068650 0.463717160
0.049004550 0.882752750 0.229019650
0.946131150 0.045908360 0.523464090
0.698095560 0.642576960 0.961121620
0.588324910 0.223132790 0.381970220
0.376723910 0.233447820 0.630684550
0.043795080 0.640932410 0.410723320
0.027978200 0.779484570 0.370178310
0.985868990 0.118240190 0.370640650
0.597107390 0.924113600 0.604538120
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.049454028 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049454028 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049454028 0.000000000 0.000000000 0.500000000
Length of vectors
0.049454028 0.049454028 0.049454028
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.049454 0.000000 0.000000 1.000000
0.000000 0.049454 0.000000 1.000000
0.000000 0.000000 0.049454 1.000000
0.049454 0.049454 0.000000 1.000000
0.000000 0.049454 0.049454 1.000000
0.049454 0.000000 0.049454 1.000000
0.049454 0.049454 0.049454 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 236
number of dos NEDOS = 301 number of ions NIONS = 85
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1383 max aug-charges IRDMAX= 4243
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 42 6 23 1 13
NGX,Y,Z is equivalent to a cutoff of 8.22, 8.22, 8.22 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.44, 16.44, 16.44 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.49 16.49 16.49*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
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= -0.234E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 12.01 28.09 10.81 1.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 0.77 1.11 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 384.0000 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 = 1; SIGMA = 0.20 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. = 12.16 82.05
Fermi-wavevector in a.u.,A,eV,Ry = 1.176929 2.224073 18.846269 1.385162
Thomas-Fermi vector in A = 2.313284
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
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 44
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1033.49
direct lattice vectors reciprocal lattice vectors
10.110400000 0.000000000 0.000000000 0.098908055 0.000000000 0.000000000
0.000000000 10.110400000 0.000000000 0.000000000 0.098908055 0.000000000
0.000000000 0.000000000 10.110400000 0.000000000 0.000000000 0.098908055
length of vectors
10.110400000 10.110400000 10.110400000 0.098908055 0.098908055 0.098908055
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04945403 0.00000000 0.00000000 0.125
0.00000000 0.04945403 0.00000000 0.125
0.00000000 0.00000000 0.04945403 0.125
0.04945403 0.04945403 0.00000000 0.125
0.00000000 0.04945403 0.04945403 0.125
0.04945403 0.00000000 0.04945403 0.125
0.04945403 0.04945403 0.04945403 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.32912277 0.61706149 0.13349730
0.33799068 0.35137441 0.86427780
0.63290644 0.37382963 0.14886174
0.67572579 0.90664628 0.67007256
0.34634332 0.87522215 0.31303238
0.12433103 0.31887408 0.61974798
0.82584828 0.35552803 0.41119331
0.88177547 0.65907829 0.60287537
0.81923438 0.25457145 0.99393971
0.83126522 0.77972382 0.04722953
0.15288836 0.23844222 0.01382056
0.20611802 0.71885133 0.96151066
0.25511491 0.96948124 0.82025954
0.21504704 0.99564940 0.16231234
0.73681710 0.99578733 0.20952633
0.77360816 0.00619437 0.85941118
0.96917547 0.18896989 0.74588860
0.03763627 0.80098283 0.73724888
0.99178359 0.16138029 0.24561615
0.98631724 0.56042636 0.86979363
0.93052239 0.41409569 0.11248341
0.03180608 0.58509033 0.11505876
0.04592325 0.42279181 0.89641312
0.59127413 0.93133275 0.95829960
0.58127123 0.08844061 0.05644366
0.42031808 0.89177908 0.03865705
0.39912972 0.07373403 0.94796671
0.93599781 0.92489701 0.62730765
0.07537325 0.92857249 0.40931890
0.08867427 0.03640696 0.59037285
0.77610433 0.42641116 0.75636584
0.77469676 0.60504053 0.26962898
0.18521948 0.38721586 0.26145580
0.21736540 0.57302142 0.71628005
0.45196004 0.74131463 0.78899439
0.38156525 0.23129669 0.20850308
0.58540088 0.74444558 0.20733914
0.59826990 0.23148274 0.79875321
0.74447968 0.84427539 0.46914126
0.71483551 0.15447194 0.61210985
0.27738036 0.81473247 0.58122440
0.24402724 0.17372518 0.39333876
0.74182227 0.70194972 0.88299785
0.63369750 0.13691810 0.33665770
0.35646386 0.13229084 0.66101617
0.14977619 0.64079457 0.39076284
0.97858671 0.82453878 0.28627182
0.90945126 0.07397032 0.42670825
0.20508407 0.16673806 0.56836470
0.21279163 0.81158171 0.41720394
0.77078664 0.18381712 0.44505710
0.17583420 0.56534890 0.22543351
0.18501956 0.40752839 0.77133265
0.83883259 0.59191770 0.77111016
0.79088056 0.42744227 0.23710436
0.56013082 0.20862391 0.18819848
0.61455100 0.81743846 0.81744990
0.42042171 0.19751891 0.81702796
0.41333188 0.77788580 0.17703726
0.84113531 0.93282636 0.34501089
0.84574597 0.06569745 0.70926464
0.16463299 0.90648993 0.68219090
0.12976596 0.06342111 0.30382428
0.90158673 0.32245900 0.84767369
0.90563991 0.69626164 0.18097208
0.06244691 0.30082112 0.15911588
0.11245983 0.66578706 0.82049849
0.33315054 0.82897411 0.90200449
0.28894215 0.13510937 0.08010905
0.68506992 0.86248799 0.10532087
0.69181240 0.14556233 0.93012092
0.84887478 0.80950806 0.57156978
0.81380076 0.76401300 0.92431623
0.71546755 0.12765873 0.26881642
0.28376421 0.09164556 0.72872169
0.19697567 0.57706865 0.46371716
0.04900455 0.88275275 0.22901965
0.94613115 0.04590836 0.52346409
0.69809556 0.64257696 0.96112162
0.58832491 0.22313279 0.38197022
0.37672391 0.23344782 0.63068455
0.04379508 0.64093241 0.41072332
0.02797820 0.77948457 0.37017831
0.98586899 0.11824019 0.37064065
0.59710739 0.92411360 0.60453812
position of ions in cartesian coordinates (Angst):
3.32756285 6.23873849 1.34971110
3.41722097 3.55253583 8.73819427
6.39893727 3.77956709 1.50505174
6.83185803 9.16655655 6.77470161
3.50166950 8.84884603 3.16488257
1.25703645 3.22394450 6.26589998
8.34965645 3.59453059 4.15732884
8.91510271 6.66354514 6.09531114
8.28278728 2.57381919 10.04912804
8.40442388 7.88331971 0.47750944
1.54576247 2.41074622 0.13973139
2.08393563 7.26787449 9.72125738
2.57931379 9.80184313 8.29315205
2.17421159 10.06641369 1.64104268
7.44951561 10.06780822 2.11839501
7.82148794 0.06262756 8.68899079
9.79875167 1.91056118 7.54123210
0.38051774 8.09825680 7.45388108
10.02732881 1.63161928 2.48327752
9.97206182 5.66613467 8.79396152
9.40795357 4.18667306 1.13725227
0.32157219 5.91549727 1.16329009
0.46430243 4.27459432 9.06309521
5.97801796 9.41614664 9.68879228
5.87688464 0.89416994 0.57066798
4.24958392 9.01624321 0.39083824
4.03536112 0.74548054 9.58432262
9.46331226 9.35107873 6.34233126
0.76205371 9.38823930 4.13837781
0.89653234 0.36808893 5.96890566
7.84672522 4.31118739 7.64716119
7.83249412 6.11720177 2.72605684
1.87264303 3.91490723 2.64342272
2.19765114 5.79347576 7.24187782
4.56949679 7.49498744 7.97704888
3.85777730 2.33850205 2.10804954
5.91863706 7.52664259 2.09628164
6.04874800 2.34038309 8.07571445
7.52698736 8.53596190 4.74320580
7.22727294 1.56177310 6.18867543
2.80442639 8.23727116 5.87641117
2.46721301 1.75643106 3.97681220
7.50011988 7.09699245 8.92746146
6.40693520 1.38429676 3.40374401
3.60399221 1.33751331 6.68313789
1.51429719 6.47868942 3.95076862
9.89390307 8.33641688 2.89432261
9.19491602 0.74786952 4.31419109
2.07348198 1.68578848 5.74639446
2.15140850 8.20541572 4.21809871
7.79296125 1.85846461 4.49970530
1.77775410 5.71590352 2.27922296
1.87062176 4.12027503 7.79848162
8.48093302 5.98452471 7.79623216
7.99611881 4.32161233 2.39721992
5.66314664 2.10927118 1.90276191
6.21335643 8.26462981 8.26474547
4.25063166 1.99699519 8.26047949
4.17895064 7.86473659 1.78991751
8.50421444 9.43124763 3.48819810
8.55083006 0.66422750 7.17094922
1.66450538 9.16497579 6.89722288
1.31198576 0.64121279 3.07178500
9.11540247 3.26018947 8.57032008
9.15638175 7.03948369 1.82970012
0.63136324 3.04142185 1.60872519
1.13701387 6.73137349 8.29556793
3.36828522 8.38125984 9.11962620
2.92132071 1.36600977 0.80993454
6.92633092 8.72009857 1.06483612
6.99450009 1.47169338 9.40389455
8.58246358 8.18445029 5.77879910
8.22785120 7.72447704 9.34520681
7.23366312 1.29068082 2.71784153
2.86896967 0.92657327 7.36766777
1.99150281 5.83439488 4.68836597
0.49545560 8.92498340 2.31548027
9.56576438 0.46415188 5.29243134
7.05802535 6.49671010 9.71732403
5.94820017 2.25596176 3.86187171
3.80882942 2.36025084 6.37647307
0.44278578 6.48008304 4.15257705
0.28287079 7.88090080 3.74265079
9.96752984 1.19545562 3.74732523
6.03699456 9.34315814 6.11212221
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18805
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18752
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18752
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18752
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18800
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18800
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18800
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18656
maximum and minimum number of plane-waves per node : 18805 18656
maximum number of plane-waves: 18805
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 219934. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8327. kBytes
fftplans : 9085. kBytes
grid : 25360. kBytes
one-center: 261. kBytes
wavefun : 146901. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 384.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1304
Maximum index for augmentation-charges 1005 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.175
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2149943E+04 (-0.1680169E+05)
number of electron 384.0000000 magnetization
augmentation part 384.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -10291.39228670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1075.52384961
PAW double counting = 17304.29992099 -16977.87513308
entropy T*S EENTRO = -0.00162166
eigenvalues EBANDS = -115.62189464
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2149.94259261 eV
energy without entropy = 2149.94421427 energy(sigma->0) = 2149.94313316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4644
total energy-change (2. order) :-0.2524518E+04 (-0.2440090E+04)
number of electron 384.0000000 magnetization
augmentation part 384.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -10291.39228670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1075.52384961
PAW double counting = 17304.29992099 -16977.87513308
entropy T*S EENTRO = -0.00369430
eigenvalues EBANDS = -2640.13740549
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.57499088 eV
energy without entropy = -374.57129658 energy(sigma->0) = -374.57375945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.2252320E+03 (-0.2224398E+03)
number of electron 384.0000000 magnetization
augmentation part 384.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -10291.39228670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1075.52384961
PAW double counting = 17304.29992099 -16977.87513308
entropy T*S EENTRO = 0.01236442
eigenvalues EBANDS = -2865.38544888
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -599.80697556 eV
energy without entropy = -599.81933997 energy(sigma->0) = -599.81109703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) :-0.6478095E+01 (-0.6438154E+01)
number of electron 384.0000000 magnetization
augmentation part 384.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -10291.39228670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1075.52384961
PAW double counting = 17304.29992099 -16977.87513308
entropy T*S EENTRO = 0.01175048
eigenvalues EBANDS = -2871.86292990
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -606.28507051 eV
energy without entropy = -606.29682099 energy(sigma->0) = -606.28898734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.1489321E+00 (-0.1484470E+00)
number of electron 383.9999896 magnetization
augmentation part 28.7317845 magnetization
Broyden mixing:
rms(total) = 0.53283E+01 rms(broyden)= 0.53238E+01
rms(prec ) = 0.69536E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -10291.39228670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1075.52384961
PAW double counting = 17304.29992099 -16977.87513308
entropy T*S EENTRO = 0.01174158
eigenvalues EBANDS = -2872.01185314
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -606.43400266 eV
energy without entropy = -606.44574424 energy(sigma->0) = -606.43791652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.6722657E+02 (-0.3207318E+02)
number of electron 383.9999910 magnetization
augmentation part 21.0701628 magnetization
Broyden mixing:
rms(total) = 0.26393E+01 rms(broyden)= 0.26361E+01
rms(prec ) = 0.29358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11006.92182964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1122.14773921
PAW double counting = 24491.78492562 -24174.04961407
entropy T*S EENTRO = 0.01060504
eigenvalues EBANDS = -2127.18901951
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -539.20743527 eV
energy without entropy = -539.21804031 energy(sigma->0) = -539.21097028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5144
total energy-change (2. order) : 0.1392891E+01 (-0.2096962E+01)
number of electron 383.9999904 magnetization
augmentation part 21.8646683 magnetization
Broyden mixing:
rms(total) = 0.12677E+01 rms(broyden)= 0.12664E+01
rms(prec ) = 0.14974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0401
0.9465 1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -10977.31292588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1121.06028957
PAW double counting = 29816.23574355 -29494.55027851
entropy T*S EENTRO = 0.01173653
eigenvalues EBANDS = -2158.26886746
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -537.81454412 eV
energy without entropy = -537.82628065 energy(sigma->0) = -537.81845630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5608
total energy-change (2. order) : 0.4283531E+00 (-0.6243663E+00)
number of electron 383.9999905 magnetization
augmentation part 21.6865508 magnetization
Broyden mixing:
rms(total) = 0.79613E+00 rms(broyden)= 0.79432E+00
rms(prec ) = 0.10182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
1.5267 1.0273 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11018.66454703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1123.53153162
PAW double counting = 32436.22683044 -32113.59177664
entropy T*S EENTRO = 0.00814692
eigenvalues EBANDS = -2119.90613443
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -537.38619104 eV
energy without entropy = -537.39433796 energy(sigma->0) = -537.38890668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5720
total energy-change (2. order) : 0.3961693E+00 (-0.1167024E+00)
number of electron 383.9999907 magnetization
augmentation part 21.7867439 magnetization
Broyden mixing:
rms(total) = 0.37653E+00 rms(broyden)= 0.37454E+00
rms(prec ) = 0.46267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
2.3386 1.0781 0.9635 0.4897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11041.09196188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1125.27101429
PAW double counting = 34088.00682317 -33764.71737621
entropy T*S EENTRO = 0.01566004
eigenvalues EBANDS = -2099.48393925
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.99002177 eV
energy without entropy = -537.00568180 energy(sigma->0) = -536.99524178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.3065027E-01 (-0.4819361E-01)
number of electron 383.9999905 magnetization
augmentation part 21.6920264 magnetization
Broyden mixing:
rms(total) = 0.10613E+00 rms(broyden)= 0.10588E+00
rms(prec ) = 0.12454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
2.2836 1.3828 0.9032 0.9032 0.4888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11071.43831371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.18940694
PAW double counting = 35305.53063506 -34981.73133204
entropy T*S EENTRO = 0.00065980
eigenvalues EBANDS = -2071.52018562
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.95937149 eV
energy without entropy = -536.96003129 energy(sigma->0) = -536.95959143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.8472099E-02 (-0.7686918E-02)
number of electron 383.9999905 magnetization
augmentation part 21.7130547 magnetization
Broyden mixing:
rms(total) = 0.73743E-01 rms(broyden)= 0.73730E-01
rms(prec ) = 0.84614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.2677 2.2677 1.0046 0.9250 0.9250 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11073.54008964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.27099666
PAW double counting = 35163.02468469 -34839.17105513
entropy T*S EENTRO = 0.00199119
eigenvalues EBANDS = -2069.56412946
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.96784359 eV
energy without entropy = -536.96983479 energy(sigma->0) = -536.96850733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.4990042E-02 (-0.2627767E-02)
number of electron 383.9999906 magnetization
augmentation part 21.7186131 magnetization
Broyden mixing:
rms(total) = 0.29266E-01 rms(broyden)= 0.29230E-01
rms(prec ) = 0.40029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
2.4449 2.4449 0.4894 0.8882 0.8882 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11078.61796555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.47271460
PAW double counting = 34927.44115101 -34603.56763462
entropy T*S EENTRO = 0.00259298
eigenvalues EBANDS = -2064.71345015
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.97283364 eV
energy without entropy = -536.97542662 energy(sigma->0) = -536.97369796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) :-0.3235816E-03 (-0.3329198E-03)
number of electron 383.9999906 magnetization
augmentation part 21.7129409 magnetization
Broyden mixing:
rms(total) = 0.10404E-01 rms(broyden)= 0.10347E-01
rms(prec ) = 0.16930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
2.4749 2.4749 0.4895 0.9731 1.0307 1.0307 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11080.77217275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.55587599
PAW double counting = 34874.34537091 -34550.45846916
entropy T*S EENTRO = 0.00104961
eigenvalues EBANDS = -2062.65456992
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.97315722 eV
energy without entropy = -536.97420683 energy(sigma->0) = -536.97350709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) :-0.5228869E-03 (-0.1722941E-03)
number of electron 383.9999906 magnetization
augmentation part 21.7131145 magnetization
Broyden mixing:
rms(total) = 0.53239E-02 rms(broyden)= 0.53145E-02
rms(prec ) = 0.10212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
2.6007 2.2937 1.4376 0.4895 1.1545 0.9041 0.9041 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11081.84076144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.59079780
PAW double counting = 34855.72661493 -34531.83160105
entropy T*S EENTRO = 0.00155295
eigenvalues EBANDS = -2061.63004137
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.97368010 eV
energy without entropy = -536.97523306 energy(sigma->0) = -536.97419775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.1975899E-03 (-0.2302072E-04)
number of electron 383.9999906 magnetization
augmentation part 21.7121051 magnetization
Broyden mixing:
rms(total) = 0.33818E-02 rms(broyden)= 0.33757E-02
rms(prec ) = 0.66392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
2.7522 2.4797 2.0670 0.4895 1.0388 0.9242 0.9520 0.9520 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11082.49804269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.60498132
PAW double counting = 34853.74376995 -34529.84488365
entropy T*S EENTRO = 0.00133018
eigenvalues EBANDS = -2060.99079090
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.97387769 eV
energy without entropy = -536.97520788 energy(sigma->0) = -536.97432109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.3283660E-04 (-0.2433732E-04)
number of electron 383.9999906 magnetization
augmentation part 21.7133724 magnetization
Broyden mixing:
rms(total) = 0.23873E-02 rms(broyden)= 0.23779E-02
rms(prec ) = 0.36130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
2.8687 2.5819 2.1164 0.4895 0.9425 0.9425 1.1154 1.1154 0.9827 0.8852
0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11083.15797475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.61510195
PAW double counting = 34845.68244882 -34521.77999951
entropy T*S EENTRO = 0.00158945
eigenvalues EBANDS = -2060.34483458
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.97391053 eV
energy without entropy = -536.97549998 energy(sigma->0) = -536.97444035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) : 0.2940168E-04 (-0.5898331E-05)
number of electron 383.9999906 magnetization
augmentation part 21.7131642 magnetization
Broyden mixing:
rms(total) = 0.13185E-02 rms(broyden)= 0.13168E-02
rms(prec ) = 0.18973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
3.1981 2.5449 2.2071 0.4895 1.0024 1.0024 1.1587 1.1587 0.8641 0.8641
0.9687 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11083.34101251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.61776463
PAW double counting = 34848.65980709 -34524.75775981
entropy T*S EENTRO = 0.00145833
eigenvalues EBANDS = -2060.16389695
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.97388113 eV
energy without entropy = -536.97533946 energy(sigma->0) = -536.97436724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) : 0.1571374E-04 (-0.1897890E-05)
number of electron 383.9999906 magnetization
augmentation part 21.7129936 magnetization
Broyden mixing:
rms(total) = 0.70888E-03 rms(broyden)= 0.70820E-03
rms(prec ) = 0.10179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
3.6817 2.5972 2.2918 1.8494 0.4895 0.9707 0.9707 1.0015 1.0015 0.9533
0.9533 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11083.45149197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.61999521
PAW double counting = 34850.59552377 -34526.69351435
entropy T*S EENTRO = 0.00143490
eigenvalues EBANDS = -2060.05557106
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.97386542 eV
energy without entropy = -536.97530031 energy(sigma->0) = -536.97434371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.4921869E-05 (-0.8709083E-06)
number of electron 383.9999906 magnetization
augmentation part 21.7129936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 499.39806145
Ewald energy TEWEN = -10986.10856684
-Hartree energ DENC = -11083.51435796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.62084407
PAW double counting = 34852.38653139 -34528.48497561
entropy T*S EENTRO = 0.00140777
eigenvalues EBANDS = -2059.99306825
atomic energy EATOM = 21641.72026348
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.97386049 eV
energy without entropy = -536.97526827 energy(sigma->0) = -536.97432975
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991 0.9892 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -72.6777 2 -72.5999 3 -72.3518 4 -73.2538 5 -73.0544
6 -72.7699 7 -72.2379 8 -72.5060 9 -73.0495 10 -73.7378
11 -72.8494 12 -73.2190 13 -73.6624 14 -73.3124 15 -73.3372
16 -73.0568 17 -72.9531 18 -73.2578 19 -73.7453 20 -74.1151
21 -72.8265 22 -72.5472 23 -74.0807 24 -72.5818 25 -72.8111
26 -73.2045 27 -72.7358 28 -72.7855 29 -73.3463 30 -73.1444
31 -72.9618 32 -72.7748 33 -72.7148 34 -73.4813 35 -72.8156
36 -72.3944 37 -73.1032 38 -72.5363 39 -72.4527 40 -72.0335
41 -73.0906 42 -72.8582 43 -50.5336 44 -50.4539 45 -51.0728
46 -51.4215 47 -51.0305 48 -49.7639 49 -87.7346 50 -87.9259
51 -86.5649 52 -87.7081 53 -88.3998 54 -87.4112 55 -88.1576
56 -87.2740 57 -87.3287 58 -87.6746 59 -88.1458 60 -86.8469
61 -88.0743 62 -88.1805 63 -88.6897 64 -88.4612 65 -87.2826
66 -88.1509 67 -87.9498 68 -88.4045 69 -88.1258 70 -88.6280
71 -87.9796 72 -31.6668 73 -35.9358 74 -36.7327 75 -37.0925
76 -35.0639 77 -35.6167 78 -34.8081 79 -34.9623 80 -36.0398
81 -36.9150 82 -35.6168 83 -36.1069 84 -36.6186 85 -36.2606
E-fermi : 4.1437 XC(G=0): -8.9083 alpha+bet : -9.4175
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.8881 2.00000
2 -18.5670 2.00000
3 -18.2418 2.00000
4 -18.0274 2.00000
5 -17.9205 2.00000
6 -17.6173 2.00000
7 -17.5641 2.00000
8 -17.1971 2.00000
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11 -17.0332 2.00000
12 -16.9048 2.00000
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14 -16.8480 2.00000
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17 -16.5042 2.00000
18 -16.3708 2.00000
19 -16.2555 2.00000
20 -16.2149 2.00000
21 -16.2006 2.00000
22 -16.1247 2.00000
23 -16.0889 2.00000
24 -16.0498 2.00000
25 -16.0200 2.00000
26 -16.0144 2.00000
27 -15.8598 2.00000
28 -15.8141 2.00000
29 -15.7748 2.00000
30 -15.6728 2.00000
31 -15.6213 2.00000
32 -15.5941 2.00000
33 -15.5162 2.00000
34 -15.4662 2.00000
35 -15.4492 2.00000
36 -15.4326 2.00000
37 -15.3768 2.00000
38 -15.3065 2.00000
39 -15.1909 2.00000
40 -15.1088 2.00000
41 -15.0342 2.00000
42 -14.9292 2.00000
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44 -11.4100 2.00000
45 -11.2827 2.00000
46 -10.5936 2.00000
47 -10.3987 2.00000
48 -10.0041 2.00000
49 -7.2469 2.00000
50 -7.0082 2.00000
51 -6.8204 2.00000
52 -6.6158 2.00000
53 -6.5043 2.00000
54 -6.4361 2.00000
55 -6.3843 2.00000
56 -6.2405 2.00000
57 -6.2184 2.00000
58 -6.1306 2.00000
59 -6.0272 2.00000
60 -5.9836 2.00000
61 -5.7584 2.00000
62 -5.6103 2.00000
63 -5.5241 2.00000
64 -5.4912 2.00000
65 -5.3871 2.00000
66 -5.3244 2.00000
67 -5.2243 2.00000
68 -5.2020 2.00000
69 -5.1081 2.00000
70 -4.9730 2.00000
71 -4.9208 2.00000
72 -4.7344 2.00000
73 -4.6176 2.00000
74 -4.5020 2.00000
75 -4.4865 2.00000
76 -4.3128 2.00000
77 -4.2517 2.00000
78 -4.1912 2.00000
79 -4.0525 2.00000
80 -3.8868 2.00000
81 -3.8021 2.00000
82 -3.7399 2.00000
83 -3.6334 2.00000
84 -3.5942 2.00000
85 -3.5647 2.00000
86 -3.4856 2.00000
87 -3.4320 2.00000
88 -3.3718 2.00000
89 -3.2945 2.00000
90 -3.2491 2.00000
91 -3.2114 2.00000
92 -3.0921 2.00000
93 -3.0616 2.00000
94 -3.0045 2.00000
95 -2.9203 2.00000
96 -2.9007 2.00000
97 -2.8788 2.00000
98 -2.7879 2.00000
99 -2.7460 2.00000
100 -2.6965 2.00000
101 -2.5961 2.00000
102 -2.5611 2.00000
103 -2.5280 2.00000
104 -2.4865 2.00000
105 -2.3999 2.00000
106 -2.3566 2.00000
107 -2.2976 2.00000
108 -2.2603 2.00000
109 -2.2238 2.00000
110 -2.1547 2.00000
111 -2.1144 2.00000
112 -2.1001 2.00000
113 -2.0147 2.00000
114 -1.9943 2.00000
115 -1.9466 2.00000
116 -1.9054 2.00000
117 -1.8234 2.00000
118 -1.8056 2.00000
119 -1.6802 2.00000
120 -1.6568 2.00000
121 -1.6493 2.00000
122 -1.5609 2.00000
123 -1.5171 2.00000
124 -1.4952 2.00000
125 -1.4249 2.00000
126 -1.4098 2.00000
127 -1.3661 2.00000
128 -1.3573 2.00000
129 -1.2839 2.00000
130 -1.2596 2.00000
131 -1.2462 2.00000
132 -1.1697 2.00000
133 -1.1392 2.00000
134 -1.1094 2.00000
135 -1.0413 2.00000
136 -1.0358 2.00000
137 -0.9715 2.00000
138 -0.9303 2.00000
139 -0.8353 2.00000
140 -0.7654 2.00000
141 -0.7093 2.00000
142 -0.6911 2.00000
143 -0.6247 2.00000
144 -0.5719 2.00000
145 -0.5322 2.00000
146 -0.4991 2.00000
147 -0.4888 2.00000
148 -0.4175 2.00000
149 -0.4054 2.00000
150 -0.3497 2.00000
151 -0.3100 2.00000
152 -0.3040 2.00000
153 -0.2194 2.00000
154 -0.1611 2.00000
155 -0.1104 2.00000
156 -0.1031 2.00000
157 -0.0476 2.00000
158 -0.0098 2.00000
159 0.0393 2.00000
160 0.1427 2.00000
161 0.1942 2.00000
162 0.2330 2.00000
163 0.2523 2.00000
164 0.3485 2.00000
165 0.3575 2.00000
166 0.3933 2.00000
167 0.4680 2.00000
168 0.5214 2.00000
169 0.5554 2.00000
170 0.5737 2.00000
171 0.6315 2.00000
172 0.7238 2.00000
173 0.7576 2.00000
174 0.8194 2.00000
175 0.8584 2.00000
176 0.9237 2.00000
177 0.9674 2.00000
178 1.0568 2.00000
179 1.1180 2.00000
180 1.2313 2.00000
181 1.2951 2.00000
182 1.4362 2.00000
183 1.5329 2.00000
184 1.5965 2.00000
185 1.7146 2.00000
186 1.8174 2.00000
187 2.0116 2.00000
188 2.2586 2.00000
189 2.4309 2.00000
190 2.5235 2.00000
191 2.7035 2.00000
192 3.9833 1.98115
193 4.2236 0.37990
194 5.3413 -0.00000
195 5.4575 -0.00000
196 5.6316 -0.00000
197 5.6741 -0.00000
198 5.8320 -0.00000
199 6.0102 -0.00000
200 6.1397 -0.00000
201 6.2174 -0.00000
202 6.3111 -0.00000
203 6.3902 -0.00000
204 6.3981 -0.00000
205 6.6367 -0.00000
206 6.7186 -0.00000
207 6.7595 -0.00000
208 6.8192 -0.00000
209 6.8800 -0.00000
210 6.9444 -0.00000
211 6.9898 -0.00000
212 7.1218 -0.00000
213 7.1744 -0.00000
214 7.2260 -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
12.560 -15.314 -0.035 -0.047 0.022 0.044 0.059 -0.027
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 499.39806 499.39806 499.39806
Ewald -4108.85812 -3826.82213 -3050.53590 159.72489 -427.01836 17.10773
Hartree 3297.49222 3444.75978 4341.28627 83.27325 -233.77062 -44.24951
E(xc) -1696.28721 -1696.02439 -1696.47933 0.37789 -1.09630 0.51324
Local -4654.69991 -5090.03096 -6770.52013 -237.12841 618.04773 26.00813
n-local -309.98592 -306.11157 -312.89498 -1.96300 2.15526 0.65188
augment 148.16021 147.18607 149.76815 0.38170 2.23465 0.35907
Kinetic 6729.67340 6758.65370 6760.31624 -6.23395 54.72504 10.50780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -95.1072823 -68.9914462 -79.6616222 -1.5676255 15.2774158 10.8983506
in kB -147.4413641 -106.9549323 -123.4965185 -2.4302328 23.6840226 16.8953169
external PRESSURE = -125.9642716 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1033.49
direct lattice vectors reciprocal lattice vectors
10.110400000 0.000000000 0.000000000 0.098908055 0.000000000 0.000000000
0.000000000 10.110400000 0.000000000 0.000000000 0.098908055 0.000000000
0.000000000 0.000000000 10.110400000 0.000000000 0.000000000 0.098908055
length of vectors
10.110400000 10.110400000 10.110400000 0.098908055 0.098908055 0.098908055
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.124E+02 -.290E+02 0.374E+01 0.175E+02 0.291E+02 -.817E+01 -.396E+01 0.111E+01 0.339E+01 -.199E-03 0.198E-03 0.256E-03
0.489E+01 -.107E+02 -.541E+00 -.894E+01 0.854E+01 0.514E+01 0.321E+01 0.254E+01 -.321E+01 0.902E-04 0.187E-03 -.237E-03
-.426E+02 0.433E+02 -.300E+02 0.453E+02 -.470E+02 0.342E+02 -.237E+01 0.341E+01 -.395E+01 0.395E-03 -.201E-03 0.285E-03
-.206E+02 -.363E+01 0.485E+02 0.237E+02 0.565E+01 -.529E+02 -.368E+01 -.289E+01 0.299E+01 -.909E-04 -.117E-03 0.469E-03
0.119E+02 -.252E+02 -.134E+02 -.102E+02 0.237E+02 0.174E+02 -.225E+01 0.158E+01 -.489E+01 -.112E-03 -.612E-04 -.401E-04
0.455E+02 0.551E+02 -.219E+02 -.482E+02 -.588E+02 0.259E+02 0.233E+01 0.322E+01 -.409E+01 -.581E-06 -.186E-03 -.297E-03
0.435E+02 -.554E+02 -.414E+02 -.464E+02 0.608E+02 0.445E+02 0.269E+01 -.383E+01 -.250E+01 -.654E-04 0.412E-03 0.205E-03
-.363E+02 -.642E+02 0.380E+02 0.379E+02 0.702E+02 -.402E+02 -.150E+01 -.483E+01 0.183E+01 0.306E-03 0.499E-03 -.183E-03
0.334E+02 0.329E+02 -.188E+02 -.391E+02 -.338E+02 0.204E+02 0.558E+01 0.167E+00 -.119E+01 -.223E-03 -.104E-03 0.190E-03
-.641E+01 0.530E+02 -.227E+02 0.665E+01 -.559E+02 0.260E+02 -.258E+01 0.217E+01 -.455E+01 -.106E-03 0.284E-04 0.281E-03
-.146E+02 -.365E+02 -.801E+01 0.167E+02 0.404E+02 0.748E+01 -.325E+01 -.293E+01 0.272E+01 -.817E-04 -.109E-03 0.546E-03
0.827E+02 -.157E+01 0.592E+02 -.853E+02 0.232E+01 -.620E+02 0.472E+01 -.120E+01 0.413E+01 -.308E-03 -.203E-03 -.445E-03
-----------------------------------------------------------------------------------------------
0.462E+01 0.125E+02 0.366E+02 0.199E-12 0.517E-12 -.242E-12 -.462E+01 -.125E+02 -.366E+02 -.854E-02 0.268E-03 -.270E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.32756 6.23874 1.34971 -0.637318 1.892087 3.838340
3.41722 3.55254 8.73819 -0.946131 -1.329149 -2.958066
6.39894 3.77957 1.50505 1.632421 -1.529375 2.645632
6.83186 9.16656 6.77470 -4.233952 -1.637054 1.924730
3.50167 8.84885 3.16488 -0.806149 -4.103588 0.358058
1.25704 3.22394 6.26590 3.366262 -0.101708 1.340575
8.34966 3.59453 4.15733 -1.695839 -0.945712 -3.162353
8.91510 6.66355 6.09531 -2.070824 2.689769 1.664471
8.28279 2.57382 10.04913 -1.184998 -1.537618 -4.846710
8.40442 7.88332 0.47751 0.665130 2.185633 8.826579
1.54576 2.41075 0.13973 0.783907 -1.292491 4.310088
2.08394 7.26787 9.72126 0.360186 1.545219 -4.670975
2.57931 9.80184 8.29315 -1.877846 -5.147816 -1.375154
2.17421 10.06641 1.64104 -1.350231 4.239345 0.620753
7.44952 10.06781 2.11840 2.645470 -6.708392 -1.171101
7.82149 0.06263 8.68899 2.084301 4.318638 -1.457548
9.79875 1.91056 7.54123 -4.217665 0.007074 1.872218
0.38052 8.09826 7.45388 6.175085 -2.377736 2.779071
10.02733 1.63162 2.48328 4.897754 2.842358 -5.571770
9.97206 5.66613 8.79396 -4.879587 14.118766 -4.362397
9.40795 4.18667 1.13725 -1.692986 -4.603497 4.510506
0.32157 5.91550 1.16329 2.397730 4.929258 3.627927
0.46430 4.27459 9.06310 4.567010 -13.226432 -1.638599
5.97802 9.41615 9.68879 5.367609 -7.111811 -2.838566
5.87688 0.89417 0.57067 3.405270 8.234258 3.092293
4.24958 9.01624 0.39084 -5.725993 -6.611435 2.933406
4.03536 0.74548 9.58432 -3.560096 6.644879 -0.884531
9.46331 9.35108 6.34233 -8.714223 -1.671574 0.530191
0.76205 9.38824 4.13838 9.213802 2.639512 -0.089181
0.89653 0.36809 5.96891 8.139788 3.017531 3.789191
7.84673 4.31119 7.64716 4.450782 0.938194 2.123742
7.83249 6.11720 2.72606 3.385479 -2.524404 -2.504030
1.87264 3.91491 2.64342 -3.147288 2.189438 -2.947339
2.19765 5.79348 7.24188 -2.583250 -1.943422 2.847750
4.56950 7.49499 7.97705 0.271876 3.465999 2.836384
3.85778 2.33850 2.10805 2.185305 -2.382524 -3.963330
5.91864 7.52664 2.09628 -1.523371 3.314320 -2.920370
6.04875 2.34038 8.07571 -2.247365 -2.246521 4.123752
7.52699 8.53596 4.74321 4.958484 -0.172634 -1.523740
7.22727 1.56177 6.18868 3.971156 -0.839624 -1.542621
2.80443 8.23727 5.87641 -3.203634 1.994596 -0.990948
2.46721 1.75643 3.97681 -3.633535 -2.642193 2.017878
7.50012 7.09699 8.92746 -3.757864 -3.110946 -6.564196
6.40694 1.38430 3.40374 -2.722776 0.866154 1.784001
3.60399 1.33751 6.68314 1.564254 0.231895 -1.347890
1.51430 6.47869 3.95077 1.085418 -0.085142 -0.166106
9.89390 8.33642 2.89432 -3.910695 -2.517890 -3.231606
9.19492 0.74787 4.31419 -3.111746 0.451223 1.778187
2.07348 1.68579 5.74639 -2.007452 1.011706 -1.965118
2.15141 8.20542 4.21810 3.181000 1.981281 1.225251
7.79296 1.85846 4.49971 -0.101920 2.307542 2.684924
1.77775 5.71590 2.27922 0.462283 -1.654598 -2.784058
1.87062 4.12028 7.79848 1.342100 -1.595236 -0.350608
8.48093 5.98452 7.79623 -0.133156 -0.292316 -1.776211
7.99612 4.32161 2.39722 -0.861735 0.300615 0.534228
5.66315 2.10927 1.90276 -1.984396 1.262542 -1.527415
6.21336 8.26463 8.26475 -0.947451 0.776155 -0.193982
4.25063 1.99700 8.26048 1.895094 1.364536 2.538411
4.17895 7.86474 1.78992 -0.042372 -0.337717 0.185465
8.50421 9.43125 3.48820 -2.737929 -1.168123 0.445506
8.55083 0.66423 7.17095 -1.104214 -0.135625 -0.868651
1.66451 9.16498 6.89722 -0.650330 -0.338116 -0.573363
1.31199 0.64121 3.07179 2.697315 0.216099 0.425266
9.11540 3.26019 8.57032 -0.318970 -1.397382 -0.006238
9.15638 7.03948 1.82970 0.018975 -2.495264 -1.020831
0.63136 3.04142 1.60873 0.186852 1.037456 -1.005185
1.13701 6.73137 8.29557 -0.154410 1.171174 0.537925
3.36829 8.38126 9.11963 0.576253 -0.373573 0.322363
2.92132 1.36601 0.80993 0.712297 0.667925 -0.255633
6.92633 8.72010 1.06484 -0.884758 0.934091 -0.000185
6.99450 1.47169 9.40389 -0.967511 0.041868 0.124714
8.58246 8.18445 5.77880 -1.111972 -0.291792 0.444282
8.22785 7.72448 9.34521 1.291488 0.834564 -1.818945
7.23366 1.29068 2.71784 1.110952 1.155615 -1.046879
2.86897 0.92657 7.36767 -0.837803 0.415951 1.397289
1.99150 5.83439 4.68837 0.320663 -0.269772 0.267958
0.49546 8.92498 2.31548 -0.612731 -0.862908 -1.370111
9.56576 0.46415 5.29243 -0.541269 0.089165 -0.907131
7.05803 6.49671 9.71732 -0.299334 -0.476738 -0.073298
5.94820 2.25596 3.86187 -0.222543 1.589045 0.609496
3.80883 2.36025 6.37647 0.069953 1.176732 -0.348683
0.44279 6.48008 4.15258 -0.048501 -0.798924 0.417503
0.28287 7.88090 3.74265 -2.344980 -0.741228 -1.218737
9.96753 1.19546 3.74733 -1.179779 0.983392 2.191541
6.03699 9.34316 6.11212 2.091176 -0.443600 1.312542
-----------------------------------------------------------------------------------
total drift: -0.010764 -0.033459 0.009957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -536.9738604932 eV
energy without entropy= -536.9752682662 energy(sigma->0) = -536.97432975
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.1321837E+03 (-0.2041666E+04)
number of electron 384.0000103 magnetization
augmentation part 23.5244793 magnetization
free energy = -0.404790124642E+03 energy without entropy= -0.404803904437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.1972941E+03 (-0.2085357E+03)
number of electron 384.0000165 magnetization
augmentation part 27.2759984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
0.7068
free energy = -0.602084177167E+03 energy without entropy= -0.602105546348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1935033E+02 (-0.7541698E+01)
number of electron 384.0000151 magnetization
augmentation part 25.5445778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
1.0576 1.0576
free energy = -0.582733851590E+03 energy without entropy= -0.582754598879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.5734719E+01 (-0.5402835E+01)
number of electron 384.0000121 magnetization
augmentation part 23.7807005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
1.0762 1.0762 0.6801
free energy = -0.576999132861E+03 energy without entropy= -0.577019226725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1773256E+00 (-0.4673346E+00)
number of electron 384.0000127 magnetization
augmentation part 24.1102409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
1.1691 1.1691 0.9372 0.9372
free energy = -0.576821807280E+03 energy without entropy= -0.576839307088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.2673162E+00 (-0.1858667E+00)
number of electron 384.0000129 magnetization
augmentation part 24.0342246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
1.7490 1.7490 0.8545 0.8635 0.8635
free energy = -0.576554491032E+03 energy without entropy= -0.576568809095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.2930557E-01 (-0.4050316E-01)
number of electron 384.0000131 magnetization
augmentation part 24.1666089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
2.3289 0.9471 0.9471 1.2463 0.9453 0.9453
free energy = -0.576583796606E+03 energy without entropy= -0.576595924793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1009749E+00 (-0.3446184E-01)
number of electron 384.0000129 magnetization
augmentation part 24.0354577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.4160 1.0094 1.0094 1.0853 0.9617 0.9617 0.8179
free energy = -0.576482821734E+03 energy without entropy= -0.576494675967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.5733422E-02 (-0.1054842E-01)
number of electron 384.0000128 magnetization
augmentation part 24.0278600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.5106 1.2042 1.2042 1.0094 1.0094 0.8876 0.8843 0.8843
free energy = -0.576488555155E+03 energy without entropy= -0.576500362958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.2175748E-03 (-0.7879191E-03)
number of electron 384.0000128 magnetization
augmentation part 24.0053416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
2.5966 1.5185 1.5185 1.0363 1.0363 0.9561 0.9561 0.8868 0.8317
free energy = -0.576488337581E+03 energy without entropy= -0.576500092531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.1225416E-02 (-0.2046568E-03)
number of electron 384.0000128 magnetization
augmentation part 24.0123485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.6706 2.2149 1.0385 1.0385 1.2317 1.0123 1.0123 0.9289 0.9289 0.8495
free energy = -0.576487112164E+03 energy without entropy= -0.576498815906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2022163E-03 (-0.1762418E-03)
number of electron 384.0000128 magnetization
augmentation part 24.0209417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
2.6944 2.2802 1.0483 1.0483 0.9928 0.9928 1.1029 1.1029 0.8689 0.8689
0.7866
free energy = -0.576486909948E+03 energy without entropy= -0.576498593731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.3772126E-04 (-0.3278470E-04)
number of electron 384.0000128 magnetization
augmentation part 24.0189640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
2.5763 2.5763 1.0455 1.0455 1.1888 1.1888 0.9768 0.9768 0.8932 0.8932
0.8638 0.8638
free energy = -0.576486872227E+03 energy without entropy= -0.576498553238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.4925010E-04 (-0.7684528E-05)
number of electron 384.0000128 magnetization
augmentation part 24.0194840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
3.3416 2.6270 1.9015 1.0503 1.0503 1.3550 0.9818 0.9818 0.9582 0.9582
0.8693 0.8548 0.8548
free energy = -0.576486822977E+03 energy without entropy= -0.576498499581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1869218E-04 (-0.2722739E-05)
number of electron 384.0000128 magnetization
augmentation part 24.0188779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
3.8449 2.6465 2.1061 1.0564 1.0564 1.3387 1.0165 1.0165 1.0792 1.0792
0.8934 0.8934 0.8722 0.8722
free energy = -0.576486804284E+03 energy without entropy= -0.576498477764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.5216207E-06 (-0.3741599E-05)
number of electron 384.0000128 magnetization
augmentation part 24.0188779 magnetization
free energy = -0.576486804806E+03 energy without entropy= -0.576498477132E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991 0.9892 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -72.6346 2 -72.8995 3 -72.6404 4 -73.6488 5 -73.1532
6 -72.9902 7 -72.7183 8 -72.6015 9 -73.2984 10 -73.1321
11 -72.3812 12 -73.0141 13 -73.2323 14 -73.4449 15 -73.6900
16 -73.4441 17 -72.9100 18 -73.2649 19 -72.4962 20 -73.0933
21 -72.7532 22 -72.8983 23 -72.7916 24 -74.0823 25 -74.4572
26 -74.2204 27 -74.0401 28 -73.4328 29 -73.2956 30 -73.8176
31 -73.4247 32 -73.3931 33 -73.1877 34 -73.2150 35 -73.1244
36 -73.6891 37 -73.6603 38 -73.9914 39 -73.0776 40 -73.2044
41 -73.3147 42 -73.7448 43 -50.3783 44 -50.3490 45 -49.8875
46 -50.1272 47 -49.6180 48 -50.2700 49 -87.4501 50 -86.8583
51 -86.8755 52 -87.1609 53 -88.0180 54 -86.8615 55 -88.0828
56 -87.4360 57 -86.9206 58 -87.5988 59 -88.0270 60 -86.5678
61 -88.3443 62 -88.0871 63 -88.1389 64 -87.9816 65 -86.5532
66 -87.1493 67 -86.9761 68 -88.2139 69 -88.2765 70 -88.6524
71 -88.6951 72 -31.3491 73 -33.5336 74 -34.7799 75 -34.5454
76 -33.7616 77 -33.8017 78 -35.6611 79 -33.9128 80 -36.0308
81 -35.1263 82 -33.8156 83 -33.6423 84 -35.0930 85 -39.0439
E-fermi : 3.0944 XC(G=0): -8.7304 alpha+bet : -9.4175
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5425 2.00000
2 -19.3429 2.00000
3 -19.1601 2.00000
4 -18.9964 2.00000
5 -18.9413 2.00000
6 -18.7063 2.00000
7 -18.5466 2.00000
8 -18.4939 2.00000
9 -18.4028 2.00000
10 -18.3170 2.00000
11 -18.0952 2.00000
12 -18.0699 2.00000
13 -17.9836 2.00000
14 -17.8563 2.00000
15 -17.7468 2.00000
16 -17.6510 2.00000
17 -17.6178 2.00000
18 -17.5156 2.00000
19 -17.4293 2.00000
20 -17.4138 2.00000
21 -17.3520 2.00000
22 -17.3160 2.00000
23 -17.2242 2.00000
24 -17.1551 2.00000
25 -17.0961 2.00000
26 -17.0271 2.00000
27 -16.9314 2.00000
28 -16.8941 2.00000
29 -16.8529 2.00000
30 -16.8100 2.00000
31 -16.7300 2.00000
32 -16.6842 2.00000
33 -16.6241 2.00000
34 -16.4940 2.00000
35 -16.4135 2.00000
36 -16.3256 2.00000
37 -16.2825 2.00000
38 -16.1764 2.00000
39 -16.0724 2.00000
40 -15.9877 2.00000
41 -15.8591 2.00000
42 -15.6800 2.00000
43 -10.7038 2.00000
44 -10.0209 2.00000
45 -9.6048 2.00000
46 -9.5027 2.00000
47 -9.3050 2.00000
48 -8.7274 2.00000
49 -8.1347 2.00000
50 -8.0507 2.00000
51 -7.8879 2.00000
52 -7.6717 2.00000
53 -7.5461 2.00000
54 -7.4069 2.00000
55 -7.1530 2.00000
56 -7.1314 2.00000
57 -6.8399 2.00000
58 -6.7781 2.00000
59 -6.7133 2.00000
60 -6.4629 2.00000
61 -6.3947 2.00000
62 -6.2510 2.00000
63 -6.1771 2.00000
64 -6.0143 2.00000
65 -5.9126 2.00000
66 -5.8514 2.00000
67 -5.7742 2.00000
68 -5.7030 2.00000
69 -5.6322 2.00000
70 -5.4588 2.00000
71 -5.3421 2.00000
72 -5.1847 2.00000
73 -5.1146 2.00000
74 -5.0296 2.00000
75 -4.9695 2.00000
76 -4.8691 2.00000
77 -4.7519 2.00000
78 -4.7035 2.00000
79 -4.6192 2.00000
80 -4.5570 2.00000
81 -4.4491 2.00000
82 -4.4208 2.00000
83 -4.3951 2.00000
84 -4.3139 2.00000
85 -4.2657 2.00000
86 -4.2555 2.00000
87 -4.0912 2.00000
88 -4.0457 2.00000
89 -3.9905 2.00000
90 -3.9709 2.00000
91 -3.8893 2.00000
92 -3.8469 2.00000
93 -3.7776 2.00000
94 -3.7286 2.00000
95 -3.6714 2.00000
96 -3.5199 2.00000
97 -3.4694 2.00000
98 -3.3588 2.00000
99 -3.2382 2.00000
100 -3.1828 2.00000
101 -3.1120 2.00000
102 -3.0974 2.00000
103 -3.0373 2.00000
104 -2.9268 2.00000
105 -2.9191 2.00000
106 -2.8196 2.00000
107 -2.7473 2.00000
108 -2.7090 2.00000
109 -2.5640 2.00000
110 -2.5156 2.00000
111 -2.4623 2.00000
112 -2.4596 2.00000
113 -2.4383 2.00000
114 -2.3913 2.00000
115 -2.3169 2.00000
116 -2.2553 2.00000
117 -2.1923 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 499.39806 499.39806 499.39806
Ewald -3884.29983 -3940.19385 -2417.68938 212.44889 -548.13376 -45.74423
Hartree 3585.09264 3406.45409 4662.81265 99.12484 -224.64359 -47.05965
E(xc) -1727.15881 -1727.64265 -1727.30617 0.21875 -0.89389 0.78542
Local -5193.85243 -4957.73934 -7690.98235 -303.86830 715.78108 97.29289
n-local -345.66833 -336.25598 -329.81797 3.14631 -6.87940 -7.34235
augment 169.70385 169.90149 167.79942 -0.15973 3.24854 0.47394
Kinetic 6857.94428 6872.30626 6832.51502 -10.15414 66.01674 9.92472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -38.8405670 -13.7719154 -3.2707232 0.7566237 4.4957286 8.3307328
in kB -60.2131197 -21.3501000 -5.0704833 1.1729662 6.9695647 12.9148324
external PRESSURE = -28.8779010 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1033.49
direct lattice vectors reciprocal lattice vectors
10.110400000 0.000000000 0.000000000 0.098908055 0.000000000 0.000000000
0.000000000 10.110400000 0.000000000 0.000000000 0.098908055 0.000000000
0.000000000 0.000000000 10.110400000 0.000000000 0.000000000 0.098908055
length of vectors
10.110400000 10.110400000 10.110400000 0.098908055 0.098908055 0.098908055
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.391E+02 0.124E+03 -.119E+03 0.384E+02 -.121E+03 0.114E+03 -.103E+01 -.605E+01 0.956E+01 -.557E-03 0.329E-04 0.339E-03
0.372E+02 -.103E+02 0.191E+02 -.289E+02 0.621E+01 -.150E+02 -.513E+01 0.452E+01 -.685E+01 0.566E-03 -.654E-03 -.178E-03
0.155E+01 -.250E+02 0.294E+02 -.521E+01 0.297E+02 -.243E+02 0.362E+01 -.439E+01 -.581E+01 0.617E-03 -.890E-03 -.909E-03
-.165E+02 0.144E+02 0.198E+02 0.237E+02 -.181E+02 -.160E+02 -.618E+01 0.340E+01 -.327E+01 -.113E-03 -.457E-03 -.108E-02
0.486E+01 -.332E+02 0.180E+02 0.179E+01 0.319E+02 -.163E+02 -.816E+01 0.228E+01 -.355E+01 -.431E-03 -.951E-03 0.109E-02
0.356E+02 -.984E+02 0.287E+02 -.353E+02 0.923E+02 -.307E+02 0.151E+01 0.641E+01 0.153E+01 0.124E-02 0.177E-02 -.315E-03
0.134E+02 0.772E+02 -.226E+02 -.100E+02 -.641E+02 0.303E+02 -.239E+01 -.155E+02 -.639E+01 0.617E-03 -.837E-04 -.249E-03
-.197E+02 -.820E+02 -.127E+02 0.186E+02 0.737E+02 0.185E+02 0.186E+01 0.977E+01 -.691E+01 -.623E-03 0.563E-03 0.860E-03
-.682E+02 0.117E+03 -.139E+02 0.646E+02 -.108E+03 0.101E+02 0.661E+01 -.141E+02 0.584E+01 -.250E-02 -.362E-03 -.682E-03
-.459E+02 0.495E+02 0.329E+02 0.436E+02 -.544E+02 -.338E+02 0.640E+00 0.405E+01 -.946E+00 -.323E-03 -.367E-03 -.239E-03
-.284E+02 -.241E+02 -.123E+02 0.249E+02 0.287E+02 0.131E+02 0.100E+01 -.310E+01 -.400E+00 -.822E-03 -.393E-03 0.126E-03
0.652E+02 0.490E+02 -.268E+00 -.587E+02 -.507E+02 0.841E+01 -.647E+01 -.229E+01 -.985E+01 0.128E-02 -.745E-03 0.120E-03
0.307E+02 -.381E+02 0.978E+00 -.271E+02 0.446E+02 -.344E+01 -.201E+01 -.557E+01 0.201E+01 -.169E-04 -.256E-03 0.182E-03
0.528E+02 0.120E+03 0.250E+02 -.539E+02 -.122E+03 -.247E+02 -.881E-01 -.296E+00 -.408E+00 0.895E-03 0.110E-04 0.342E-03
-.124E+02 -.309E+01 -.479E+00 0.115E+02 0.220E+01 -.529E+00 -.172E+01 -.124E+01 -.117E+01 0.217E-03 -.216E-03 0.141E-03
-.103E+02 -.155E+02 0.998E+00 0.103E+02 0.160E+02 -.103E+01 -.228E+01 0.819E+00 0.198E+01 0.300E-03 0.592E-04 0.102E-04
-.300E+01 -.117E+02 -.636E+01 0.264E+01 0.120E+02 0.737E+01 0.221E+01 0.169E+01 -.220E+01 -.191E-03 -.157E-03 -.176E-03
-.404E+02 0.435E+02 -.318E+02 0.429E+02 -.470E+02 0.358E+02 -.209E+01 0.332E+01 -.388E+01 0.209E-04 0.150E-03 -.893E-04
-.206E+02 -.670E+01 0.315E+02 0.212E+02 0.695E+01 -.330E+02 -.295E+01 -.212E+01 0.161E+01 -.101E-03 -.200E-03 0.174E-03
-.138E+02 -.115E+02 -.175E+02 0.181E+02 0.867E+01 0.241E+02 -.356E+01 0.210E+01 -.523E+01 0.178E-03 -.290E-03 0.175E-03
0.320E+02 0.462E+02 -.250E+02 -.326E+02 -.471E+02 0.256E+02 0.776E+00 0.147E+01 -.339E+01 0.230E-03 -.118E-03 0.119E-03
0.411E+02 -.571E+02 -.409E+02 -.441E+02 0.648E+02 0.442E+02 0.239E+01 -.474E+01 -.245E+01 -.959E-04 0.463E-03 0.343E-03
-.378E+02 -.633E+02 0.376E+02 0.388E+02 0.686E+02 -.389E+02 -.976E+00 -.460E+01 0.146E+01 0.179E-03 0.321E-03 -.315E-03
0.303E+02 0.307E+02 -.225E+02 -.333E+02 -.314E+02 0.236E+02 0.465E+01 0.264E+00 -.104E+01 0.751E-04 0.159E-04 -.660E-04
-.914E+01 0.348E+02 -.289E+02 0.962E+01 -.353E+02 0.306E+02 -.225E+01 0.141E+01 -.355E+01 0.482E-04 -.684E-04 0.161E-04
-.994E+01 -.349E+02 0.374E+01 0.114E+02 0.374E+02 -.563E+01 -.309E+01 -.239E+01 0.224E+01 0.999E-04 0.403E-04 -.815E-04
0.819E+02 -.135E+02 0.897E+02 -.922E+02 0.185E+02 -.104E+03 0.631E+01 -.326E+01 0.936E+01 -.350E-03 0.212E-04 -.395E-03
-----------------------------------------------------------------------------------------------
0.263E+02 -.102E+02 0.990E+02 -.512E-12 0.394E-12 0.995E-13 -.262E+02 0.103E+02 -.990E+02 -.362E-02 -.102E-01 -.219E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.29682 6.33002 1.53488 -0.041123 0.645661 1.301232
3.37158 3.48841 8.59549 -0.334686 0.060972 -1.435722
6.47769 3.70579 1.63268 0.805224 -0.063301 1.641413
6.62760 9.08758 6.86756 2.356939 -1.998195 5.886207
3.46278 8.65088 3.18216 2.049691 -1.575489 -1.534183
1.41943 3.21904 6.33057 1.526950 -0.183817 0.200734
8.26784 3.54891 4.00477 -1.277872 -0.171009 -1.150222
8.81520 6.79331 6.17561 -1.526313 0.979704 0.426565
8.22562 2.49964 9.81531 -0.930921 0.131017 -1.451154
8.43651 7.98876 0.90333 -4.124032 0.586249 -4.955475
1.58358 2.34839 0.34766 2.825039 -0.837462 1.995271
2.10131 7.34242 9.49592 1.357183 0.004336 -0.055082
2.48872 9.55350 8.22681 1.314100 -1.127492 1.024004
2.10907 0.16053 1.67099 1.866414 1.405182 -0.678921
7.57714 9.74418 2.06190 -0.526615 2.401612 1.880398
7.92204 0.27097 8.61867 -1.158185 1.568392 0.586877
9.59528 1.91090 7.63155 -1.823243 -1.566943 -1.314942
0.67842 7.98355 7.58795 -0.367473 8.154733 -6.049123
0.15321 1.76874 2.21448 0.893723 -3.802008 3.311042
9.73666 6.34726 8.58351 1.499097 -2.965830 2.440987
9.32628 3.96459 1.35485 -0.938301 -0.028484 1.590216
0.43725 6.15330 1.33831 0.590736 -0.426481 -0.804401
0.68463 3.63652 8.98404 -2.096383 2.274937 -3.345381
6.23697 9.07305 9.55185 0.458025 3.295989 8.114236
6.04116 1.29141 0.71985 3.333344 -3.688676 -6.712286
3.97335 8.69729 0.53235 -1.092691 2.087028 -3.445921
3.86361 1.06605 9.54165 -1.096505 -0.428904 2.620289
9.04292 9.27044 6.36791 1.112872 2.727653 3.877685
1.20655 9.51558 4.13408 0.831806 0.225192 -1.544928
1.28922 0.51366 6.15171 -4.518193 -6.164341 3.728421
8.06144 4.35645 7.74962 2.546907 -0.984341 0.772298
7.99582 5.99542 2.60526 0.690471 -1.842203 -1.114881
1.72081 4.02053 2.50124 -0.714862 0.281368 -1.980362
2.07303 5.69972 7.37926 -1.382299 -1.723471 1.734239
4.58261 7.66220 8.11388 -0.757947 2.107648 1.721347
3.96320 2.22356 1.91685 -1.375346 -0.600145 -1.815312
5.84515 7.68653 1.95540 -0.485408 1.694141 -1.482963
5.94033 2.23200 8.27466 1.168964 -0.676219 2.107462
7.76620 8.52763 4.66970 -1.556501 -2.848856 1.492349
7.41885 1.52127 6.11426 0.087285 -0.265233 2.961774
2.64987 8.33350 5.82861 -0.185667 0.764024 1.814595
2.29192 1.62896 4.07416 -0.409217 1.287291 -0.571281
7.31883 6.94691 8.61079 0.435563 1.687997 4.178367
6.27558 1.42608 3.48981 2.415194 -1.904909 -2.634204
3.67946 1.34870 6.61811 -0.436049 -0.126084 2.088454
1.56666 6.47458 3.94276 0.021926 0.334206 -0.592696
9.70524 8.21495 2.73842 3.177702 3.685565 4.897128
9.04480 0.76964 4.39998 1.756228 0.834720 -3.836976
1.97664 1.73460 5.65159 5.417876 5.455736 1.891553
2.30487 8.30100 4.27721 -0.674229 -3.144596 -2.210048
7.78804 1.96979 4.62923 -1.106910 1.510098 -3.421164
1.80006 5.63608 2.14491 0.913891 3.198038 2.695302
1.93537 4.04332 7.78157 -0.416120 -1.427935 0.497608
8.47451 5.97042 7.71054 -1.025670 1.057923 -2.513383
7.95455 4.33611 2.42299 0.085688 -2.669194 0.039682
5.56741 2.17018 1.82908 1.634298 4.562322 7.020740
6.16765 8.30207 8.25539 -0.634868 -4.754605 -5.005426
4.34206 2.06282 8.38294 -3.489630 1.258800 -4.437041
4.17691 7.84844 1.79886 -1.683651 -3.695541 4.631864
8.37213 9.37489 3.50969 3.140591 0.472654 -2.773413
8.49756 0.65768 7.12904 -0.031449 0.265188 -0.705857
1.63313 9.14866 6.86956 1.035650 -0.303495 0.505350
1.44211 0.65164 3.09230 -1.510210 1.012797 -1.863644
9.10001 3.19278 8.57002 1.857043 0.271871 -0.551697
9.15730 6.91911 1.78045 1.001821 -2.361029 1.333918
0.64038 3.09147 1.56023 0.799636 1.484864 -1.162818
1.12956 6.78787 8.32152 2.972479 -5.412429 2.014010
3.39609 8.36324 9.13518 -1.613654 -0.938874 -1.800561
2.95568 1.39823 0.79760 -2.516139 1.515959 0.417788
6.88365 8.76516 1.06483 0.043369 -4.034929 -1.705365
6.94782 1.47371 9.40991 1.601837 0.850153 -0.457677
8.52882 8.17037 5.80023 -1.226153 -2.391080 -0.104016
8.29016 7.76474 9.25746 -2.637248 -2.136994 -2.176407
7.28726 1.34643 2.66734 -2.261822 1.313150 1.945298
2.82855 0.94664 7.43508 1.847939 2.021662 -1.184957
2.00697 5.82138 4.70129 0.379590 -0.175494 0.153215
0.46590 8.88335 2.24938 -2.335510 -1.871171 0.104335
9.53965 0.46845 5.24867 0.754057 -0.745309 1.304915
7.04358 6.47371 9.71379 0.191301 0.602019 -2.844728
5.93746 2.33262 3.89128 -0.652936 2.964838 0.824958
3.81220 2.41702 6.35965 -0.026432 0.761357 0.186309
0.44045 6.44154 4.17272 1.624549 -0.392048 0.001486
0.16974 7.84514 3.68386 -1.766632 0.921314 -1.895455
9.91061 1.24290 3.85305 -1.654353 0.061330 0.349361
6.13788 9.32176 6.17544 -4.003553 1.666922 -4.991211
-----------------------------------------------------------------------------------
total drift: 0.024841 0.040874 0.023281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -576.4868048060 eV
energy without entropy= -576.4984771323 energy(sigma->0) = -576.49069558
d Force = 0.4357851E+02[-0.197E+02, 0.107E+03] d Energy = 0.3951294E+02 0.407E+01
d Force =-0.6507155E+03[-0.121E+04,-0.929E+02] d Ewald =-0.7440334E+03 0.933E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -39.512944 1 .order -43.578514 -106.875953 19.718925
(g-gl).g = 0.107E+03 g.g = 0.107E+03 gl.gl = 0.000E+00
g(Force) = 0.107E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.81521 (harmonic = 0.84424) maximal distance =0.55526045
next E = -578.334403 (d E = -41.36054)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.2203897E+00 (-0.8981893E+02)
number of electron 384.0000047 magnetization
augmentation part 23.6749132 magnetization
free energy = -0.576266414560E+03 energy without entropy= -0.576278360905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.2311386E+01 (-0.2887718E+01)
number of electron 384.0000048 magnetization
augmentation part 23.9055793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8084
0.8084
free energy = -0.578577800719E+03 energy without entropy= -0.578590216349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.2296417E+00 (-0.5492096E-01)
number of electron 384.0000048 magnetization
augmentation part 23.7851071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
0.9873 1.6674
free energy = -0.578348158999E+03 energy without entropy= -0.578361363278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.7904978E-01 (-0.5956962E-01)
number of electron 384.0000048 magnetization
augmentation part 23.6334973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
1.9218 0.8293 0.8293
free energy = -0.578269109222E+03 energy without entropy= -0.578284655434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.4047721E-03 (-0.1158561E-01)
number of electron 384.0000048 magnetization
augmentation part 23.6667162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.1946 0.8648 0.8408 0.8408
free energy = -0.578269513994E+03 energy without entropy= -0.578286141666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.1446927E-02 (-0.2241761E-02)
number of electron 384.0000048 magnetization
augmentation part 23.6714211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
2.3353 0.9339 0.9339 1.0025 1.0025
free energy = -0.578268067066E+03 energy without entropy= -0.578285974527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1524818E-02 (-0.6238207E-03)
number of electron 384.0000048 magnetization
augmentation part 23.6930864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.4259 0.9994 0.9994 1.2474 1.0787 0.8546
free energy = -0.578266542248E+03 energy without entropy= -0.578286067300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.3221780E-03 (-0.1860580E-03)
number of electron 384.0000048 magnetization
augmentation part 23.6979302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
2.3877 1.6770 1.0165 1.0165 0.9364 0.9538 0.9538
free energy = -0.578266220070E+03 energy without entropy= -0.578287509870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.6906384E-04 (-0.6609681E-04)
number of electron 384.0000048 magnetization
augmentation part 23.6946261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
2.4656 1.7962 1.1045 1.1045 0.9368 0.8436 0.9110 0.9110
free energy = -0.578266151006E+03 energy without entropy= -0.578288166494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.3031280E-04 (-0.1143698E-04)
number of electron 384.0000048 magnetization
augmentation part 23.6960715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
2.3021 2.3021 1.2568 1.2568 1.0563 1.0563 0.8708 0.9546 0.9546
free energy = -0.578266120693E+03 energy without entropy= -0.578288283740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.2561355E-04 (-0.6984453E-05)
number of electron 384.0000048 magnetization
augmentation part 23.6946138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
2.7956 2.0804 1.7653 1.0465 1.0465 0.9686 0.9686 0.8711 0.9564 0.9564
free energy = -0.578266095080E+03 energy without entropy= -0.578288465648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.1845969E-05 (-0.3113398E-05)
number of electron 384.0000048 magnetization
augmentation part 23.6946138 magnetization
free energy = -0.578266093234E+03 energy without entropy= -0.578288534953E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991 0.9892 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -72.6779 2 -72.9255 3 -72.6104 4 -73.5738 5 -73.1486
6 -73.0087 7 -72.6218 8 -72.5846 9 -73.2398 10 -73.2478
11 -72.5130 12 -73.0753 13 -73.3618 14 -73.4312 15 -73.5880
16 -73.3629 17 -72.9198 18 -73.2653 19 -72.7496 20 -73.0754
21 -72.7712 22 -72.8063 23 -72.8022 24 -73.7462 25 -74.1059
26 -74.0094 27 -73.7947 28 -73.2584 29 -73.2574 30 -73.6931
31 -73.2396 32 -73.2762 33 -73.0860 34 -73.2302 35 -73.0694
36 -73.4302 37 -73.5331 38 -73.6940 39 -72.9385 40 -72.9474
41 -73.2779 42 -73.5791 43 -50.3843 44 -50.3032 45 -50.2119
46 -50.4012 47 -49.8269 48 -50.1609 49 -87.5475 50 -87.0664
51 -86.7955 52 -87.2706 53 -88.1556 54 -86.9308 55 -88.1402
56 -87.4274 57 -87.0367 58 -87.6719 59 -88.1009 60 -86.6209
61 -88.2985 62 -88.1242 63 -88.2464 64 -88.0369 65 -86.7107
66 -87.3815 67 -87.1449 68 -88.2654 69 -88.2881 70 -88.6370
71 -88.5412 72 -31.4111 73 -33.6767 74 -35.0073 75 -35.0531
76 -34.0279 77 -34.1248 78 -35.4605 79 -34.1134 80 -36.0054
81 -35.5436 82 -34.1689 83 -34.0823 84 -35.2600 85 -38.4005
E-fermi : 2.7933 XC(G=0): -8.7613 alpha+bet : -9.4175
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.2345 2.00000
2 -19.0465 2.00000
3 -18.8044 2.00000
4 -18.7042 2.00000
5 -18.6619 2.00000
6 -18.4318 2.00000
7 -18.2229 2.00000
8 -18.1263 2.00000
9 -18.0685 2.00000
10 -18.0447 2.00000
11 -17.8633 2.00000
12 -17.7535 2.00000
13 -17.7134 2.00000
14 -17.5851 2.00000
15 -17.5548 2.00000
16 -17.4131 2.00000
17 -17.3540 2.00000
18 -17.2701 2.00000
19 -17.2554 2.00000
20 -17.2027 2.00000
21 -17.1493 2.00000
22 -17.0876 2.00000
23 -17.0668 2.00000
24 -17.0206 2.00000
25 -16.9746 2.00000
26 -16.8532 2.00000
27 -16.8227 2.00000
28 -16.7977 2.00000
29 -16.7079 2.00000
30 -16.6770 2.00000
31 -16.6201 2.00000
32 -16.5445 2.00000
33 -16.4861 2.00000
34 -16.4128 2.00000
35 -16.3521 2.00000
36 -16.2175 2.00000
37 -16.1988 2.00000
38 -16.1466 2.00000
39 -15.9851 2.00000
40 -15.9036 2.00000
41 -15.7613 2.00000
42 -15.7308 2.00000
43 -10.7360 2.00000
44 -10.1441 2.00000
45 -10.0169 2.00000
46 -9.8043 2.00000
47 -9.4195 2.00000
48 -8.8983 2.00000
49 -7.8288 2.00000
50 -7.7851 2.00000
51 -7.5982 2.00000
52 -7.4783 2.00000
53 -7.2965 2.00000
54 -7.1236 2.00000
55 -7.0007 2.00000
56 -6.9559 2.00000
57 -6.6034 2.00000
58 -6.5641 2.00000
59 -6.5212 2.00000
60 -6.2945 2.00000
61 -6.2064 2.00000
62 -6.1031 2.00000
63 -6.0100 2.00000
64 -5.7976 2.00000
65 -5.7335 2.00000
66 -5.6803 2.00000
67 -5.6017 2.00000
68 -5.5375 2.00000
69 -5.4565 2.00000
70 -5.3178 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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-15.334 18.718 0.040 0.050 -0.030 -0.050 -0.062 0.038
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total augmentation occupancy for first ion, spin component: 1
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0.088 0.103 2.189 -0.018 0.042 0.305 0.002 0.083
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 499.39806 499.39806 499.39806
Ewald -3930.58567 -3945.78126 -2577.60540 211.79807 -528.24962 -35.93481
Hartree 3510.41771 3405.43830 4564.66422 98.85958 -228.51618 -46.70188
E(xc) -1720.98673 -1721.34839 -1720.99925 0.28348 -0.96498 0.72057
Local -5067.45030 -4953.91440 -7439.85295 -302.22349 702.75185 85.37182
n-local -344.75902 -338.55351 -334.89417 2.32974 -4.87471 -6.01411
augment 167.35313 167.81118 166.06189 -0.20207 3.04622 0.52326
Kinetic 6826.38790 6845.76357 6808.67934 -10.97905 64.68896 10.71318
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -60.2249204 -41.1864460 -34.5482632 -0.1337321 7.8815340 8.6780247
in kB -93.3645058 -63.8498508 -53.5589172 -0.2073201 12.2184558 13.4532263
external PRESSURE = -70.2577579 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1033.49
direct lattice vectors reciprocal lattice vectors
10.110400000 0.000000000 0.000000000 0.098908055 0.000000000 0.000000000
0.000000000 10.110400000 0.000000000 0.000000000 0.098908055 0.000000000
0.000000000 0.000000000 10.110400000 0.000000000 0.000000000 0.098908055
length of vectors
10.110400000 10.110400000 10.110400000 0.098908055 0.098908055 0.098908055
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.106E+03 0.123E+02 -.739E+02 0.102E+03 -.972E+01 0.819E+02 0.446E+01 -.351E+00 -.620E+01 0.969E-03 0.600E-03 -.456E-03
-.944E+02 -.368E+02 0.688E+02 0.934E+02 0.374E+02 -.688E+02 0.680E+00 -.186E+01 0.475E+00 0.398E-04 0.276E-02 -.269E-03
0.139E+03 0.603E+02 0.886E+02 -.142E+03 -.548E+02 -.799E+02 0.220E+01 -.470E+01 -.111E+02 0.330E-02 0.106E-02 0.365E-03
0.100E+03 -.222E+02 -.731E+02 -.992E+02 0.235E+02 0.736E+02 -.991E+00 -.337E+01 -.323E+00 0.160E-02 -.908E-03 -.316E-03
0.229E+02 -.121E+03 -.132E+03 -.217E+02 0.115E+03 0.132E+03 -.118E-01 0.869E+01 0.463E+01 -.247E-02 -.159E-02 0.816E-03
0.393E+02 0.138E+03 0.101E+03 -.355E+02 -.144E+03 -.959E+02 -.445E+01 0.266E+01 -.791E+01 -.258E-02 0.522E-03 0.304E-04
-.223E+02 -.104E+03 0.114E+03 0.211E+02 0.102E+03 -.116E+03 -.958E+00 0.326E+01 -.128E+01 -.189E-02 -.319E-03 0.177E-02
-.323E+02 0.124E+03 -.112E+03 0.324E+02 -.121E+03 0.108E+03 -.150E+01 -.486E+01 0.717E+01 -.343E-02 0.125E-02 -.807E-03
0.411E+02 0.153E+01 0.198E+02 -.329E+02 -.415E+01 -.160E+02 -.627E+01 0.242E+01 -.559E+01 0.158E-02 0.102E-02 0.874E-03
0.611E+01 -.286E+02 0.239E+02 -.927E+01 0.329E+02 -.194E+02 0.284E+01 -.401E+01 -.523E+01 0.215E-02 -.804E-03 -.856E-04
-.314E+02 0.173E+02 0.128E+02 0.369E+02 -.204E+02 -.978E+01 -.474E+01 0.281E+01 -.273E+01 0.309E-03 -.210E-02 0.591E-03
-.565E+01 -.328E+02 0.166E+02 0.115E+02 0.319E+02 -.153E+02 -.650E+01 0.178E+01 -.252E+01 0.183E-02 -.712E-03 0.417E-03
0.406E+02 -.824E+02 0.320E+02 -.400E+02 0.774E+02 -.338E+02 0.867E+00 0.510E+01 0.126E+01 0.333E-02 -.307E-03 -.450E-03
0.126E+02 0.669E+02 -.304E+02 -.902E+01 -.550E+02 0.375E+02 -.275E+01 -.140E+02 -.604E+01 0.388E-02 0.788E-03 -.936E-03
-.201E+02 -.684E+02 -.182E+02 0.192E+02 0.621E+02 0.228E+02 0.143E+01 0.724E+01 -.541E+01 0.330E-02 -.569E-04 -.679E-03
-.707E+02 0.902E+02 -.519E+01 0.667E+02 -.839E+02 0.227E+01 0.636E+01 -.938E+01 0.411E+01 0.318E-02 0.122E-02 -.622E-03
-.389E+02 0.579E+02 0.371E+02 0.372E+02 -.621E+02 -.371E+02 0.599E+00 0.324E+01 -.149E+01 -.278E-02 -.672E-03 -.423E-03
-.242E+02 -.320E+02 -.110E+02 0.213E+02 0.358E+02 0.119E+02 0.120E+01 -.243E+01 -.650E+00 -.125E-02 -.136E-02 -.218E-03
0.557E+02 0.547E+02 -.104E+02 -.501E+02 -.559E+02 0.171E+02 -.551E+01 -.168E+01 -.772E+01 -.148E-02 0.868E-03 -.718E-03
0.252E+02 -.503E+02 0.384E+01 -.223E+02 0.554E+02 -.567E+01 -.187E+01 -.435E+01 0.141E+01 -.298E-03 -.144E-02 -.593E-03
0.540E+02 0.117E+03 0.217E+02 -.550E+02 -.118E+03 -.214E+02 -.309E-01 -.200E+00 -.156E+00 0.205E-02 0.810E-03 0.625E-03
-.145E+02 -.366E+01 0.294E+01 0.140E+02 0.308E+01 -.374E+01 -.199E+01 -.151E+01 -.133E+01 0.510E-03 0.802E-04 -.208E-03
-.107E+02 -.179E+02 0.178E+01 0.112E+02 0.183E+02 -.234E+01 -.252E+01 0.890E+00 0.217E+01 0.232E-04 -.228E-03 0.821E-04
-.144E+01 -.119E+02 -.521E+01 0.524E+00 0.119E+02 0.673E+01 0.235E+01 0.180E+01 -.237E+01 -.516E-03 -.911E-03 0.290E-03
-.409E+02 0.435E+02 -.314E+02 0.434E+02 -.470E+02 0.355E+02 -.214E+01 0.334E+01 -.390E+01 -.959E-04 0.280E-03 0.387E-03
-.204E+02 -.599E+01 0.345E+02 0.214E+02 0.652E+01 -.364E+02 -.310E+01 -.226E+01 0.182E+01 0.745E-03 0.771E-04 0.589E-04
-.980E+01 -.138E+02 -.172E+02 0.137E+02 0.112E+02 0.233E+02 -.333E+01 0.203E+01 -.526E+01 0.826E-03 -.193E-03 -.549E-04
0.343E+02 0.475E+02 -.250E+02 -.351E+02 -.488E+02 0.263E+02 0.995E+00 0.175E+01 -.362E+01 0.650E-04 0.630E-03 -.465E-03
0.416E+02 -.568E+02 -.410E+02 -.447E+02 0.641E+02 0.443E+02 0.247E+01 -.457E+01 -.247E+01 -.309E-03 -.313E-03 -.117E-03
-.374E+02 -.634E+02 0.376E+02 0.385E+02 0.689E+02 -.390E+02 -.107E+01 -.466E+01 0.152E+01 -.477E-03 -.106E-03 -.168E-03
0.308E+02 0.311E+02 -.218E+02 -.343E+02 -.318E+02 0.230E+02 0.481E+01 0.255E+00 -.107E+01 0.129E-02 0.146E-03 0.315E-03
-.826E+01 0.377E+02 -.279E+02 0.873E+01 -.385E+02 0.299E+02 -.233E+01 0.153E+01 -.374E+01 0.959E-03 0.299E-03 0.120E-03
-.102E+02 -.355E+02 0.223E+01 0.117E+02 0.382E+02 -.403E+01 -.315E+01 -.250E+01 0.238E+01 0.493E-03 -.447E-03 0.231E-03
0.836E+02 -.110E+02 0.840E+02 -.927E+02 0.147E+02 -.955E+02 0.625E+01 -.278E+01 0.826E+01 -.406E-04 -.147E-03 0.358E-03
-----------------------------------------------------------------------------------------------
0.165E+02 -.545E+01 0.873E+02 -.398E-12 0.115E-12 0.611E-12 -.165E+02 0.550E+01 -.872E+02 0.401E-01 -.877E-02 -.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.30250 6.31315 1.50066 -0.181967 1.007611 1.759682
3.38001 3.50026 8.62186 -0.640993 -0.224882 -1.797885
6.46314 3.71942 1.60910 1.007288 -0.383459 1.802292
6.66535 9.10217 6.85040 1.108651 -1.792416 4.707899
3.46997 8.68746 3.17896 1.305923 -2.077961 -1.073281
1.38942 3.21994 6.31862 1.944652 -0.206294 0.566145
8.28296 3.55734 4.03296 -1.362441 -0.260603 -1.637837
8.83366 6.76933 6.16077 -1.667970 1.433654 0.779028
8.23618 2.51335 9.85852 -0.925899 -0.204684 -2.272961
8.43058 7.96928 0.82464 -3.324022 0.605731 -2.857838
1.57659 2.35992 0.30924 2.351914 -1.026536 2.593286
2.09810 7.32864 9.53756 1.062967 0.352417 -1.163651
2.50546 9.59939 8.23907 0.665548 -1.954250 0.453525
2.12111 0.12274 1.66546 1.209132 2.069838 -0.275334
7.55356 9.80398 2.07234 -0.120582 0.442706 1.123675
7.90346 0.23247 8.63167 -0.415379 2.222178 -0.006919
9.63288 1.91084 7.61486 -2.343599 -1.145100 -0.531311
0.62337 8.00475 7.56318 0.882256 5.134797 -3.639117
0.10955 1.74340 2.26415 1.892531 -2.081770 1.609960
9.78016 6.22140 8.62240 1.014698 -1.899071 1.383567
9.34137 4.00563 1.31464 -0.879590 -0.724140 2.189168
0.41587 6.10935 1.30597 0.704003 0.320180 0.100441
0.64391 3.75443 8.99865 -1.552060 1.177914 -3.478067
6.18911 9.13645 9.57716 0.751075 1.210003 5.502396
6.01081 1.21801 0.69228 2.673855 -1.346386 -4.309843
4.02439 8.75623 0.50620 -1.377476 0.429682 -1.833339
3.89535 1.00681 9.54954 -1.361568 0.943473 1.917707
9.12060 9.28534 6.36318 -0.257084 1.532042 3.074722
1.12441 9.49205 4.13487 2.351215 0.462408 -1.628197
1.21665 0.48676 6.11793 -2.467688 -3.997146 3.301014
8.02176 4.34808 7.73068 2.814253 -0.622938 0.990074
7.96564 6.01792 2.62758 1.260316 -2.043874 -1.454798
1.74887 4.00101 2.52751 -1.183569 0.747055 -2.258981
2.09606 5.71705 7.35387 -1.471119 -1.767402 1.887919
4.58019 7.63130 8.08860 -0.549080 2.450771 1.974761
3.94372 2.24480 1.95218 -0.418095 -0.968119 -2.317984
5.85873 7.65699 1.98143 -0.711637 2.001771 -1.781530
5.96036 2.25203 8.23789 0.114665 -1.031241 2.496124
7.72199 8.52917 4.68328 -0.186163 -1.960385 0.651726
7.38345 1.52875 6.12801 0.984216 -0.323759 1.883247
2.67843 8.31571 5.83744 -0.805667 1.052964 1.033888
2.32431 1.65252 4.05617 -1.198880 0.309426 0.010371
7.35233 6.97465 8.66931 0.600206 1.477418 2.989894
6.29985 1.41836 3.47390 1.864894 -1.524856 -2.180346
3.66551 1.34663 6.63013 -0.341120 -0.113227 1.639577
1.55698 6.47534 3.94424 0.209694 0.324407 -0.591061
9.74010 8.23739 2.76723 1.807836 2.472027 3.252128
9.07254 0.76562 4.38412 1.108778 0.837859 -2.983044
1.99453 1.72558 5.66911 4.052425 3.833443 1.413238
2.27651 8.28334 4.26629 0.016834 -2.014598 -1.525140
7.78895 1.94922 4.60530 -1.077684 1.476183 -2.050830
1.79593 5.65083 2.16973 0.647116 2.204285 1.742404
1.92340 4.05754 7.78469 -0.328142 -1.278295 0.433950
8.47570 5.97303 7.72638 -0.731645 0.762294 -2.312725
7.96223 4.33343 2.41823 -0.031343 -2.013491 0.188916
5.58510 2.15892 1.84269 1.214253 3.243614 4.663377
6.17610 8.29515 8.25712 -0.578794 -3.117580 -3.181709
4.32516 2.05066 8.36031 -2.220125 1.016435 -2.902154
4.17728 7.85145 1.79721 -1.492280 -2.741650 3.204709
8.39654 9.38531 3.50572 1.931532 -0.195931 -1.766944
8.50740 0.65889 7.13679 -0.317588 0.212476 -0.731201
1.63893 9.15168 6.87467 0.776503 -0.333888 0.299484
1.41807 0.64971 3.08851 -0.668193 0.879922 -1.209517
9.10286 3.20523 8.57007 1.454211 0.151362 -0.498335
9.15713 6.94135 1.78955 0.831483 -2.116407 1.056246
0.63871 3.08222 1.56919 0.565969 0.924914 -0.859239
1.13094 6.77743 8.31672 2.376848 -3.098124 1.178578
3.39095 8.36657 9.13230 -1.127892 -0.931151 -1.458606
2.94933 1.39228 0.79988 -1.741538 1.367021 0.248033
6.89154 8.75683 1.06483 0.008748 -2.882224 -1.082131
6.95645 1.47334 9.40880 1.066108 0.761550 -0.419816
8.53873 8.17297 5.79627 -1.063720 -1.598045 0.201681
8.27864 7.75730 9.27367 -2.449523 -2.089728 -2.134015
7.27735 1.33613 2.67667 -1.947317 1.301304 1.617179
2.83602 0.94293 7.42262 1.435188 1.782453 -0.849204
2.00411 5.82379 4.69890 0.366082 -0.183324 0.163901
0.47136 8.89105 2.26160 -2.081175 -1.719994 -0.027443
9.54448 0.46766 5.25676 0.539880 -0.583869 0.882913
7.04625 6.47796 9.71444 0.184137 0.513665 -2.366654
5.93945 2.31846 3.88584 -0.576675 2.738062 0.772198
3.81158 2.40653 6.36276 -0.005982 0.849822 0.088995
0.44088 6.44866 4.16900 1.374306 -0.471386 0.070944
0.19065 7.85175 3.69472 -1.857062 0.809837 -1.817463
9.92113 1.23413 3.83351 -1.612323 0.211231 0.586924
6.11924 9.32571 6.16374 -2.879541 0.991974 -3.221439
-----------------------------------------------------------------------------------
total drift: 0.024441 0.035042 0.036799
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -578.2660932338 eV
energy without entropy= -578.2885349526 energy(sigma->0) = -578.27357381
d Force = 0.1771648E+01[-0.101E+00, 0.364E+01] d Energy = 0.1779288E+01-0.764E-02
d Force = 0.2113630E+03[ 0.199E+03, 0.223E+03] d Ewald = 0.2117893E+03-0.426E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.3635428E+02 (-0.9050825E+03)
number of electron 383.9999847 magnetization
augmentation part 24.9966717 magnetization
free energy = -0.541911813549E+03 energy without entropy= -0.541935962567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.4274329E+02 (-0.4791136E+02)
number of electron 383.9999853 magnetization
augmentation part 25.9285931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
0.8053
free energy = -0.584655107101E+03 energy without entropy= -0.584681144655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.5529164E+01 (-0.1481237E+01)
number of electron 383.9999859 magnetization
augmentation part 25.0171297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
1.1414 1.1414
free energy = -0.579125942995E+03 energy without entropy= -0.579150462626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.1837912E+01 (-0.6474276E+00)
number of electron 383.9999861 magnetization
augmentation part 24.5079689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
0.8527 1.3845 1.3845
free energy = -0.577288031115E+03 energy without entropy= -0.577329420405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.8129402E-01 (-0.1270137E+00)
number of electron 383.9999861 magnetization
augmentation part 24.6109859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.7906 1.1803 0.8548 0.8548
free energy = -0.577206737095E+03 energy without entropy= -0.577246471754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.7146849E-01 (-0.2953889E-01)
number of electron 383.9999861 magnetization
augmentation part 24.5492415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.2308 1.0707 1.0707 0.9736 0.9736
free energy = -0.577135268607E+03 energy without entropy= -0.577174122502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.1537893E-01 (-0.5046408E-02)
number of electron 383.9999861 magnetization
augmentation part 24.5412099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.4870 1.4009 1.4009 0.9370 0.9370 0.8020
free energy = -0.577119889673E+03 energy without entropy= -0.577157109839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.3606877E-02 (-0.4738005E-02)
number of electron 383.9999861 magnetization
augmentation part 24.5384342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.6300 1.4992 1.4992 0.9004 0.9004 0.7982 0.4482
free energy = -0.577116282797E+03 energy without entropy= -0.577151422812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.3132151E-02 (-0.2408680E-02)
number of electron 383.9999861 magnetization
augmentation part 24.5329252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.5465 1.6420 1.6420 0.9181 0.9181 0.8777 0.8777 0.4153
free energy = -0.577113150646E+03 energy without entropy= -0.577145654380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.1526220E-02 (-0.5621530E-03)
number of electron 383.9999861 magnetization
augmentation part 24.5346988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
3.0389 2.0359 1.4399 1.0222 1.0222 0.9255 0.9255 0.8424 0.3997
free energy = -0.577111624426E+03 energy without entropy= -0.577142031844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.7281034E-03 (-0.2824713E-03)
number of electron 383.9999861 magnetization
augmentation part 24.5368618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
3.0940 2.1724 1.4628 1.4628 0.9829 0.9829 0.9238 0.9238 0.8618 0.4016
free energy = -0.577110896323E+03 energy without entropy= -0.577139366736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.1811871E-03 (-0.1809493E-03)
number of electron 383.9999861 magnetization
augmentation part 24.5417051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
3.3755 2.4685 1.6143 1.6143 1.0129 1.0129 0.8801 0.8801 0.8729 0.8229
0.4025
free energy = -0.577110715136E+03 energy without entropy= -0.577138415295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.1377522E-03 (-0.4225391E-04)
number of electron 383.9999861 magnetization
augmentation part 24.5394042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
3.6669 2.4654 1.7502 1.4904 1.0669 1.0669 0.9342 0.9342 0.9001 0.8632
0.8632 0.4019
free energy = -0.577110577384E+03 energy without entropy= -0.577137984617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.4551261E-04 (-0.1185276E-04)
number of electron 383.9999861 magnetization
augmentation part 24.5386469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
3.9063 2.5059 1.9117 1.5183 1.0760 1.0760 1.0848 1.0848 0.9341 0.9341
0.8810 0.8810 0.4020
free energy = -0.577110531871E+03 energy without entropy= -0.577137826190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) : 0.2330447E-04 (-0.1922147E-05)
number of electron 383.9999861 magnetization
augmentation part 24.5383253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
4.5366 2.5532 2.1369 2.1369 1.2197 1.2197 1.0362 1.0362 0.9141 0.9141
0.9249 0.8734 0.8734 0.4020
free energy = -0.577110508567E+03 energy without entropy= -0.577137761707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) : 0.9936390E-05 (-0.9529954E-06)
number of electron 383.9999861 magnetization
augmentation part 24.5383253 magnetization
free energy = -0.577110498630E+03 energy without entropy= -0.577137682606E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.6991 0.9892 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -74.0712 2 -74.0442 3 -73.8571 4 -74.0795 5 -74.0037
6 -74.5794 7 -73.9275 8 -74.1146 9 -72.3979 10 -72.0524
11 -73.0946 12 -73.5629 13 -71.8791 14 -72.6503 15 -72.1347
16 -71.4492 17 -71.9069 18 -71.5649 19 -72.3268 20 -72.8742
21 -73.5085 22 -73.9564 23 -73.8440 24 -71.2776 25 -71.5207
26 -71.6593 27 -72.2822 28 -72.0335 29 -72.8263 30 -71.7906
31 -73.5365 32 -74.0737 33 -74.0478 34 -74.5237 35 -73.3169
36 -73.1009 37 -72.7648 38 -72.6112 39 -72.9137 40 -72.6608
41 -72.5418 42 -73.6427 43 -50.1335 44 -51.3638 45 -51.0491
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 499.39806 499.39806 499.39806
Ewald -3426.46117 -3680.21940 -2578.20514 184.58251 -555.46899 -203.26513
Hartree 3872.81551 3660.87804 4707.70144 99.19501 -219.94202 -125.01317
E(xc) -1741.20632 -1740.78698 -1740.31980 0.39244 -0.54886 0.79374
Local -5914.01692 -5473.67389 -7604.09546 -268.17827 713.70277 315.27405
n-local -322.09019 -331.28444 -334.81493 -2.81618 -11.41762 -8.86537
augment 170.66246 171.72508 171.65429 -0.02210 3.24267 0.84902
Kinetic 6907.16358 6923.67234 6910.13866 -9.05385 65.77462 6.82823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 46.2650190 29.7088167 31.4571132 4.0995623 -4.6574312 -13.3986312
in kB 71.7229780 46.0564991 48.7668197 6.3554025 -7.2202464 -20.7714111
external PRESSURE = 55.5154323 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1033.49
direct lattice vectors reciprocal lattice vectors
10.110400000 0.000000000 0.000000000 0.098908055 0.000000000 0.000000000
0.000000000 10.110400000 0.000000000 0.000000000 0.098908055 0.000000000
0.000000000 0.000000000 10.110400000 0.000000000 0.000000000 0.098908055
length of vectors
10.110400000 10.110400000 10.110400000 0.098908055 0.098908055 0.098908055
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.406E+02 -.460E+02 -.414E+02 -.411E+02 0.468E+02 0.421E+02 0.144E+01 -.195E+01 -.155E+01 -.100E-02 -.468E-03 0.748E-03
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-.179E+02 -.396E+02 0.148E+01 0.281E+02 0.468E+02 -.730E+01 -.592E+01 -.409E+01 0.303E+01 0.737E-03 -.125E-03 0.508E-03
0.534E+02 -.513E+01 0.596E+02 -.521E+02 0.476E+01 -.576E+02 0.131E+01 -.918E+00 0.243E+01 -.960E-03 0.516E-03 0.474E-03
-----------------------------------------------------------------------------------------------
0.317E+01 0.317E+02 0.403E+02 -.426E-13 0.470E-12 0.639E-13 -.323E+01 -.317E+02 -.403E+02 0.436E-01 0.237E-01 -.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.28392 6.39002 1.64339 -1.433943 -2.995906 0.485639
3.33520 3.46870 8.49134 -0.524517 1.493528 -0.683414
6.53587 3.67731 1.73486 0.050829 1.195493 0.903536
6.64959 8.99289 7.09970 -0.162706 8.488466 -14.570627
3.51783 8.52573 3.13479 -0.025172 0.286964 2.791423
1.53325 3.20874 6.36622 -0.127371 2.083645 0.236638
8.19272 3.53021 3.90663 -0.588740 0.438034 0.669992
8.72327 6.87866 6.22341 0.002987 -3.208997 0.347688
8.17434 2.47941 9.67592 3.779654 4.760053 0.602531
8.28672 8.03214 0.83208 4.986152 -6.276280 -0.571573
1.69831 2.29169 0.49819 -5.693821 6.475084 -2.161054
2.15321 7.36956 9.40929 -1.257171 -3.404693 2.080774
2.50655 9.42682 8.23830 2.637523 1.532694 1.051129
2.15584 0.28625 1.66252 1.433538 -1.412092 0.327072
7.58998 9.71798 2.10594 -1.756565 1.093161 0.840474
7.91727 0.40432 8.60819 -1.235648 -1.029639 -0.248228
9.45700 1.85775 7.61992 1.650589 1.451520 -1.063544
0.76246 8.20553 7.43825 -7.434834 -11.580521 5.026657
0.27528 1.69184 2.25044 0.256010 0.653068 1.217076
9.74978 6.35745 8.61738 1.703022 -1.778967 0.024193
9.27361 3.89885 1.48800 0.868832 -0.586225 -0.368850
0.48667 6.20254 1.36827 1.616939 -1.033334 -1.409884
0.64436 3.59904 8.81103 0.105007 1.645102 -0.269596
6.30928 9.07969 9.78770 -2.021589 0.019280 -4.836706
6.18913 1.28626 0.54117 -2.651612 1.227253 7.048977
3.86943 8.67116 0.46763 -0.397502 -1.236172 1.773402
3.77554 1.15620 9.62458 0.246444 0.864473 -2.630616
8.97022 9.32996 6.51446 -0.514897 -1.783658 -0.240482
1.38002 9.55546 4.05781 0.051436 -1.168637 -1.077379
1.23131 0.34899 6.33149 -0.836163 7.921382 -2.514310
8.22322 4.33405 7.81042 0.945793 1.528758 -1.101449
8.07797 5.88286 2.52021 -0.862250 -1.629042 0.275197
1.64388 4.07050 2.37574 1.385012 2.383030 -0.163686
1.98667 5.60406 7.48682 1.062267 -2.970258 -0.889249
4.55900 7.80022 8.22540 1.402492 -1.377207 -2.019799
3.95901 2.16198 1.78153 2.888660 2.049304 2.024524
5.80146 7.80264 1.85227 -2.979992 -2.096516 2.067934
5.92999 2.16843 8.41937 -4.057239 1.845709 -2.730612
7.79211 8.43535 4.68935 -0.708865 -0.441821 -1.253807
7.49226 1.50037 6.19100 -2.826841 2.861351 -3.817292
2.59011 8.39632 5.86973 3.313636 -2.684120 -4.811253
2.21089 1.62492 4.08871 0.839495 3.265664 2.187653
7.32052 6.99387 8.70394 1.834230 -0.623667 -1.820914
6.34324 1.36128 3.40095 -2.664197 1.893885 3.042689
3.67451 1.34506 6.68489 1.612237 1.690466 -1.585257
1.58397 6.48906 3.91414 0.890976 -0.931508 0.967430
9.76197 8.31224 2.86699 -3.867737 -0.077940 -5.629840
9.07462 0.81171 4.27378 -4.033126 -3.216785 4.242349
2.15092 1.91975 5.70355 -0.336283 -7.281171 0.189971
2.32783 8.22121 4.21489 -0.945593 0.468349 2.181168
7.73726 2.05446 4.55267 0.579377 -3.278024 1.326762
1.83334 5.72696 2.20646 -0.048650 0.820394 1.606792
1.92948 3.97281 7.79928 -0.878548 -0.673956 0.581362
8.43959 6.00380 7.59071 0.329438 0.511981 3.441636
7.94708 4.24466 2.43549 0.561565 -0.954452 -0.722565
5.60999 2.32968 2.03509 -0.357727 -3.645929 -4.546789
6.13415 8.16264 8.10621 -4.219486 -5.507482 13.316408
4.25212 2.11956 8.26580 1.908814 -2.710780 2.580774
4.10728 7.71871 1.94905 3.366322 2.900292 -6.324309
8.44278 9.35765 3.43070 0.230447 0.860280 0.730587
8.47511 0.66661 7.08902 1.138651 -1.552527 2.802533
1.66467 9.13079 6.87948 6.458138 5.023315 -0.541645
1.42987 0.69403 3.03907 -1.095805 0.505987 -1.490181
9.16535 3.19007 8.54682 -0.775951 -2.773515 -1.046370
9.19606 6.80338 1.82241 -1.720038 6.671208 -0.342975
0.66797 3.14167 1.51331 -1.754456 -3.592161 0.575740
1.23892 6.65210 8.38003 -5.537205 5.039029 -2.423114
3.34770 8.31737 9.06966 0.508617 3.911504 2.585151
2.87974 1.46640 0.80734 5.152398 -4.010740 0.164543
6.87789 8.63777 1.01455 -0.200053 1.978858 2.650074
6.99061 1.50939 9.39128 1.299905 -2.191588 -1.982362
8.47165 8.09409 5.81270 0.150800 5.658231 0.690925
8.18535 7.67347 9.14563 -1.597108 -0.827231 -1.208370
7.20453 1.41494 2.73517 1.058050 0.724258 -0.920289
2.88939 1.03235 7.40536 -0.722365 0.403960 0.417495
2.02622 5.81098 4.71078 0.083270 0.508153 -0.688914
0.36493 8.79743 2.23856 0.339343 0.122896 -0.909398
9.56096 0.44195 5.28337 -1.013830 0.529166 -2.092197
7.05005 6.49425 9.60332 -0.671492 -0.989877 0.523616
5.90912 2.47091 3.93140 0.986274 -1.124162 -0.770119
3.81241 2.46471 6.36136 0.157599 -0.494331 0.619749
0.50396 6.41407 4.17892 0.639801 0.003190 -0.004827
0.06712 7.87760 3.59092 3.180658 -2.426214 5.682067
9.82748 1.25957 3.89560 4.273262 3.073623 -2.789500
6.01867 9.36475 6.03493 2.570596 -1.283920 4.371014
-----------------------------------------------------------------------------------
total drift: -0.009936 0.031558 0.003615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -577.1104986302 eV
energy without entropy= -577.1376826062 energy(sigma->0) = -577.11955996
d Force =-0.1117141E+01[-0.381E+02, 0.359E+02] d Energy =-0.1155595E+01 0.385E-01
d Force =-0.7649207E+03[-0.972E+03,-0.558E+03] d Ewald =-0.7690857E+03 0.417E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 1.155595 1 .order 1.117141 -35.896835 38.131117
(g-gl).g = 0.365E+02 g.g = 0.371E+02 gl.gl = 0.107E+03
g(Force) = 0.371E+02 g(Stress)= 0.000E+00 ortho = 0.544E+00
gamma = 0.34193
trial = 0.96304
opt step = 0.46699 (harmonic = 0.46699) maximal distance =0.12394584
next E = -586.969446 (d E = -8.70335)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.3428648E+01 (-0.2446976E+03)
number of electron 383.9999969 magnetization
augmentation part 24.0350847 magnetization
free energy = -0.580539156411E+03 energy without entropy= -0.580562999567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.7871890E+01 (-0.1071231E+02)
number of electron 383.9999972 magnetization
augmentation part 24.6647197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
0.7957
free energy = -0.588411046047E+03 energy without entropy= -0.588431917104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1172627E+01 (-0.3274759E+00)
number of electron 383.9999974 magnetization
augmentation part 24.3266873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
0.9312 1.6979
free energy = -0.587238418799E+03 energy without entropy= -0.587263412028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.4672806E+00 (-0.2888619E+00)
number of electron 383.9999972 magnetization
augmentation part 23.9988482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
1.9305 0.8415 0.8415
free energy = -0.586771138175E+03 energy without entropy= -0.586797044169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1929629E-01 (-0.5707388E-01)
number of electron 383.9999973 magnetization
augmentation part 24.0788443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
2.2356 0.7977 0.7977 0.7086
free energy = -0.586751841884E+03 energy without entropy= -0.586776624660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.9982883E-02 (-0.1283567E-01)
number of electron 383.9999973 magnetization
augmentation part 24.0973262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.4011 1.0179 1.0179 0.8771 0.8771
free energy = -0.586741859001E+03 energy without entropy= -0.586767268367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.6844227E-02 (-0.3336794E-02)
number of electron 383.9999973 magnetization
augmentation part 24.1380322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.5453 1.1729 1.1729 0.9309 0.9309 0.7863
free energy = -0.586735014774E+03 energy without entropy= -0.586759177381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.8144516E-03 (-0.1070128E-02)
number of electron 383.9999973 magnetization
augmentation part 24.1390588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
2.5847 1.5206 1.0809 0.9297 0.9297 0.7655 0.7655
free energy = -0.586734200322E+03 energy without entropy= -0.586759537829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------