./iterations/neb0_image02_iter63_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
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 2025.07.01 17:38:48
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
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 = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 55 1.62 57 1.62 51 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.693- 92 1.63 94 1.63 95 1.64 100 1.64
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.551- 3 1.64 7 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.567- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.376 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.926 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.719 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.674 0.574 0.644- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.679- 31 1.63 10 1.67
95 0.572 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.123 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.634- 114 0.97 10 1.63
100 0.622 0.546 0.758- 115 0.97 31 1.64
101 0.383 0.680 0.796- 116 0.98 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.151 0.269 0.676- 98 0.98
114 0.133 0.609 0.667- 99 0.97
115 0.719 0.538 0.766- 100 0.97
116 0.471 0.633 0.800- 101 0.98
117 0.370 0.679 0.755- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301211670 0.087414930 0.608165490
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345128720 0.344650270 0.536125580
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334352000 0.589085280 0.618919120
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347315130 0.837175650 0.539441530
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814668000 0.121862700 0.616780300
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839364560 0.353612720 0.535934820
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819994870 0.654418320 0.649341050
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842796330 0.856119890 0.544460210
0.966183490 0.386308770 0.651094970
0.543467160 0.213434810 0.647383360
0.570863890 0.510786600 0.692718440
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297943090 0.185824930 0.551474000
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360112270 0.435700510 0.594648020
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199191050 0.407285800 0.513181250
0.267386660 0.070075480 0.356091680
0.150129710 0.069766450 0.636941350
0.014060210 0.144516440 0.335923740
0.895849970 0.230731910 0.658814230
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386375030 0.688841650 0.566784270
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376223230 0.944904050 0.590930110
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188284440 0.857484150 0.519187970
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922017480 0.535892000 0.679719490
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785993170 0.201672870 0.556238260
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925602090 0.427993250 0.585737460
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706463360 0.435665840 0.514322380
0.758857240 0.097326340 0.359627710
0.667892050 0.096244920 0.649843720
0.508313220 0.185781620 0.337721450
0.392834080 0.150550010 0.661119120
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.845279170 0.718609680 0.584765910
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888175820 0.979007630 0.593422650
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693910040 0.905960250 0.519157230
0.776272950 0.621851440 0.359577360
0.673810320 0.574314220 0.644421720
0.520238550 0.681272050 0.334016810
0.424077640 0.585387320 0.679389380
0.572283160 0.342676290 0.688908760
0.538966050 0.259779420 0.579551140
0.826784450 0.774786350 0.697903500
0.122591580 0.365593850 0.673296100
0.181070160 0.646904570 0.633666000
0.621706270 0.546399660 0.757923110
0.383209770 0.680138330 0.796488060
0.103209170 0.111891680 0.107252070
0.199782210 0.297647160 0.072531480
0.095997370 0.611930840 0.109547030
0.210096160 0.787957310 0.070850130
0.592413900 0.083762460 0.108029380
0.689157360 0.263895470 0.071572350
0.592684210 0.583464760 0.108301390
0.694646070 0.761629530 0.070895660
0.616344230 0.223862790 0.557071840
0.079627190 0.012298300 0.619300300
0.768069640 0.854931640 0.694505830
0.150511650 0.269203000 0.675583660
0.132771270 0.608986240 0.666521380
0.719337320 0.537862190 0.765994270
0.471355060 0.633036570 0.800323150
0.370141280 0.678866060 0.755084010
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 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. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.217E-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 = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 59
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 : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12820907 0.12787822 0.38580596
0.37387822 0.12177677 0.30694170
0.30121167 0.08741493 0.60816549
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34512872 0.34465027 0.53612558
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33435200 0.58908528 0.61891912
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34731513 0.83717565 0.53944153
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81466800 0.12186270 0.61678030
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83936456 0.35361272 0.53593482
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81999487 0.65441832 0.64934105
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84279633 0.85611989 0.54446021
0.96618349 0.38630877 0.65109497
0.54346716 0.21343481 0.64738336
0.57086389 0.51078660 0.69271844
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29794309 0.18582493 0.55147400
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36011227 0.43570051 0.59464802
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19919105 0.40728580 0.51318125
0.26738666 0.07007548 0.35609168
0.15012971 0.06976645 0.63694135
0.01406021 0.14451644 0.33592374
0.89584997 0.23073191 0.65881423
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38637503 0.68884165 0.56678427
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37622323 0.94490405 0.59093011
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18828444 0.85748415 0.51918797
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92201748 0.53589200 0.67971949
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78599317 0.20167287 0.55623826
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92560209 0.42799325 0.58573746
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70646336 0.43566584 0.51432238
0.75885724 0.09732634 0.35962771
0.66789205 0.09624492 0.64984372
0.50831322 0.18578162 0.33772145
0.39283408 0.15055001 0.66111912
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84527917 0.71860968 0.58476591
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88817582 0.97900763 0.59342265
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69391004 0.90596025 0.51915723
0.77627295 0.62185144 0.35957736
0.67381032 0.57431422 0.64442172
0.52023855 0.68127205 0.33401681
0.42407764 0.58538732 0.67938938
0.57228316 0.34267629 0.68890876
0.53896605 0.25977942 0.57955114
0.82678445 0.77478635 0.69790350
0.12259158 0.36559385 0.67329610
0.18107016 0.64690457 0.63366600
0.62170627 0.54639966 0.75792311
0.38320977 0.68013833 0.79648806
0.10320917 0.11189168 0.10725207
0.19978221 0.29764716 0.07253148
0.09599737 0.61193084 0.10954703
0.21009616 0.78795731 0.07085013
0.59241390 0.08376246 0.10802938
0.68915736 0.26389547 0.07157235
0.59268421 0.58346476 0.10830139
0.69464607 0.76162953 0.07089566
0.61634423 0.22386279 0.55707184
0.07962719 0.01229830 0.61930030
0.76806964 0.85493164 0.69450583
0.15051165 0.26920300 0.67558366
0.13277127 0.60898624 0.66652138
0.71933732 0.53786219 0.76599427
0.47135506 0.63303657 0.80032315
0.37014128 0.67886606 0.75508401
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93510290 0.85179905 14.24790649
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36304469 3.35838252 12.56017853
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25803288 5.74023548 14.49983909
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38434977 8.15770743 12.63786354
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93838569 1.18746914 14.44973150
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17903687 3.44571550 12.55570946
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99029241 6.37686152 15.21255433
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21247713 8.34230617 12.75543957
9.41480111 3.76431627 15.25364461
5.29571792 2.07977709 15.16669020
5.56268042 4.97726808 16.22878594
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90325281 1.81073758 12.91975640
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50904919 4.24560519 13.93122353
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94098133 3.96872317 12.02264611
2.60550118 0.68283790 8.34240193
1.46291194 0.67982661 14.92205813
0.13700719 1.40821444 7.86991389
8.72944878 2.24832557 15.43448896
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76496193 6.71229347 13.27844051
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66603954 9.20744743 13.84412152
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83470383 8.35559995 12.16336962
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98443337 5.22190313 15.92425070
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65896897 1.96516498 13.03137196
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01936296 4.17050319 13.72246978
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88400505 4.24526736 12.04938014
7.39454778 0.94837900 8.42524291
6.50815386 0.93784130 15.22433072
4.95316668 1.81031556 7.91203006
3.82790098 1.46700747 15.48848719
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23667072 7.00236268 13.69970861
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65466941 9.53976363 13.90251595
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76168148 8.82796658 12.16264945
7.56425203 6.05951942 8.42406333
6.56582338 5.59630154 15.09730584
5.06937091 6.63853286 7.82523894
4.13234823 5.70420137 15.91651699
5.57651024 3.33914743 16.13953398
5.25185766 2.53137380 13.57753865
8.05645225 7.54976613 16.35025987
1.19457158 3.56246346 15.77376558
1.76440558 6.30364514 14.84532427
6.05810484 5.32429313 17.75638009
3.73411863 6.62748553 18.65986739
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00585541 2.18139066 13.05090080
0.77591282 0.11983857 14.50876925
7.48431635 8.33072748 16.27066034
1.46663368 2.62320018 15.82735780
1.29376574 5.93415680 15.61504960
7.00945303 5.24110130 17.94546864
4.59303454 6.16851091 18.74971465
3.60677508 6.61508813 17.68986656
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233904E+04 (-0.2386554E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -76188.01156153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97494260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01000790
eigenvalues EBANDS = -1934.72544320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.90402005 eV
energy without entropy = 4233.89401215 energy(sigma->0) = 4233.90068409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664404E+04 (-0.4562861E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -76188.01156153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97494260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02342895
eigenvalues EBANDS = -6599.14250140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.49961710 eV
energy without entropy = -430.52304605 energy(sigma->0) = -430.50742675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128713E+03 (-0.5106634E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -76188.01156153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97494260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202678
eigenvalues EBANDS = -7112.00242717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37094504 eV
energy without entropy = -943.38297181 energy(sigma->0) = -943.37495396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219359E+02 (-0.1214844E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -76188.01156153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97494260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196600
eigenvalues EBANDS = -7124.19595988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56453853 eV
energy without entropy = -955.57650452 energy(sigma->0) = -955.56852719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4002619E+00 (-0.3997139E+00)
number of electron 559.9999838 magnetization
augmentation part 51.8849380 magnetization
Broyden mixing:
rms(total) = 0.81253E+01 rms(broyden)= 0.81197E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -76188.01156153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97494260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01195198
eigenvalues EBANDS = -7124.59620780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96480047 eV
energy without entropy = -955.97675244 energy(sigma->0) = -955.96878446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080158E+03 (-0.4705512E+02)
number of electron 559.9999868 magnetization
augmentation part 42.2456547 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77491.58910294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91861246
PAW double counting = 45920.93344449 -45524.29911813
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.23780506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.94904449 eV
energy without entropy = -847.96064031 energy(sigma->0) = -847.95290976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4664688E+00 (-0.1438376E+01)
number of electron 559.9999869 magnetization
augmentation part 41.5664485 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77699.07970206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08228785
PAW double counting = 65599.88917221 -65202.93051472
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.76874363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.48257565 eV
energy without entropy = -847.49417149 energy(sigma->0) = -847.48644093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3344706E+00 (-0.9576192E-01)
number of electron 559.9999868 magnetization
augmentation part 41.7787759 magnetization
Broyden mixing:
rms(total) = 0.59246E+00 rms(broyden)= 0.59244E+00
rms(prec ) = 0.60970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0867 1.0867 2.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77795.26945368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05530298
PAW double counting = 75658.69499639 -75261.79622901
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.15764644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14810505 eV
energy without entropy = -847.15970090 energy(sigma->0) = -847.15197033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4617013E-01 (-0.4071875E-01)
number of electron 559.9999868 magnetization
augmentation part 41.7046555 magnetization
Broyden mixing:
rms(total) = 0.85518E-01 rms(broyden)= 0.85473E-01
rms(prec ) = 0.96050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.5215 1.0376 1.0376 1.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77918.34243626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95618219
PAW double counting = 83493.61146227 -83097.28515464
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.36691320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10193492 eV
energy without entropy = -847.11353077 energy(sigma->0) = -847.10580021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6902626E-02 (-0.7193740E-02)
number of electron 559.9999868 magnetization
augmentation part 41.6611736 magnetization
Broyden mixing:
rms(total) = 0.59178E-01 rms(broyden)= 0.59148E-01
rms(prec ) = 0.67362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
2.5547 1.6661 1.0272 1.0272 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77941.22913805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51199275
PAW double counting = 83060.07819889 -82663.71641848
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.07839737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10883755 eV
energy without entropy = -847.12043340 energy(sigma->0) = -847.11270283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1097341E-03 (-0.6657484E-03)
number of electron 559.9999868 magnetization
augmentation part 41.6748204 magnetization
Broyden mixing:
rms(total) = 0.33455E-01 rms(broyden)= 0.33451E-01
rms(prec ) = 0.42262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.5038 2.2497 1.0326 1.0326 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77951.71642241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61465325
PAW double counting = 82847.48661862 -82451.04328417
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.77543729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10894728 eV
energy without entropy = -847.12054313 energy(sigma->0) = -847.11281257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1628159E-02 (-0.6933678E-03)
number of electron 559.9999868 magnetization
augmentation part 41.6751274 magnetization
Broyden mixing:
rms(total) = 0.11768E-01 rms(broyden)= 0.11756E-01
rms(prec ) = 0.20814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.9539 2.5210 1.1472 1.1472 0.9008 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77968.29771720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75447792
PAW double counting = 82527.72458944 -82131.21599886
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.40085146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11057544 eV
energy without entropy = -847.12217129 energy(sigma->0) = -847.11444073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3617555E-02 (-0.4379123E-03)
number of electron 559.9999868 magnetization
augmentation part 41.6803675 magnetization
Broyden mixing:
rms(total) = 0.13442E-01 rms(broyden)= 0.13436E-01
rms(prec ) = 0.17543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
3.1253 2.5414 1.1443 1.1443 1.1475 1.1475 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77980.66949824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82340434
PAW double counting = 82428.93219225 -82032.37459533
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.15062074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11419300 eV
energy without entropy = -847.12578885 energy(sigma->0) = -847.11805828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4242162E-02 (-0.2875429E-03)
number of electron 559.9999868 magnetization
augmentation part 41.6799351 magnetization
Broyden mixing:
rms(total) = 0.93136E-02 rms(broyden)= 0.93052E-02
rms(prec ) = 0.12148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
3.4925 2.4631 2.1527 1.1345 1.1345 0.8985 1.0368 1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77987.86950811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84807225
PAW double counting = 82479.68978934 -82083.13158270
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.98013066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11843516 eV
energy without entropy = -847.13003101 energy(sigma->0) = -847.12230044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4804338E-02 (-0.1163007E-03)
number of electron 559.9999868 magnetization
augmentation part 41.6776845 magnetization
Broyden mixing:
rms(total) = 0.34276E-02 rms(broyden)= 0.34214E-02
rms(prec ) = 0.53161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
4.8059 2.7673 2.4887 1.0835 1.0835 1.0802 1.0802 0.9133 0.9133 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -77996.00410248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88245304
PAW double counting = 82572.91299499 -82176.36287285
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.87663692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12323950 eV
energy without entropy = -847.13483535 energy(sigma->0) = -847.12710478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2334700E-02 (-0.4147674E-04)
number of electron 559.9999868 magnetization
augmentation part 41.6765073 magnetization
Broyden mixing:
rms(total) = 0.36286E-02 rms(broyden)= 0.36273E-02
rms(prec ) = 0.43029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
5.3328 2.8270 2.4685 1.0324 1.0324 1.2249 1.0201 1.0201 1.1047 0.9594
0.8580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -78000.16149770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88661388
PAW double counting = 82592.75274002 -82196.20675585
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.72159927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12557420 eV
energy without entropy = -847.13717005 energy(sigma->0) = -847.12943948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1081031E-02 (-0.1947454E-04)
number of electron 559.9999868 magnetization
augmentation part 41.6766300 magnetization
Broyden mixing:
rms(total) = 0.24619E-02 rms(broyden)= 0.24603E-02
rms(prec ) = 0.29339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
5.6534 2.8210 2.4551 1.3640 1.2825 1.2825 0.9979 0.9979 1.0533 1.0533
0.8659 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -78001.27750064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88149013
PAW double counting = 82576.64796120 -82180.10267327
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.60085736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12665523 eV
energy without entropy = -847.13825108 energy(sigma->0) = -847.13052051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7207096E-03 (-0.2935740E-05)
number of electron 559.9999868 magnetization
augmentation part 41.6769189 magnetization
Broyden mixing:
rms(total) = 0.13053E-02 rms(broyden)= 0.13050E-02
rms(prec ) = 0.16776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.8332 3.2065 2.5014 2.4940 0.9717 0.9717 1.1778 1.1778 0.8690 1.0285
1.0285 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -78001.96207932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87816278
PAW double counting = 82566.13501242 -82169.59019143
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.91320510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12737594 eV
energy without entropy = -847.13897179 energy(sigma->0) = -847.13124122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5318129E-03 (-0.3773205E-05)
number of electron 559.9999868 magnetization
augmentation part 41.6772353 magnetization
Broyden mixing:
rms(total) = 0.68010E-03 rms(broyden)= 0.67937E-03
rms(prec ) = 0.83841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
7.0791 3.4275 2.6287 2.4818 0.9909 0.9909 1.2333 1.2333 1.0252 1.0252
0.8726 0.8726 1.0932 1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -78002.65333603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87578110
PAW double counting = 82560.15805183 -82163.61399248
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.21933689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12790775 eV
energy without entropy = -847.13950360 energy(sigma->0) = -847.13177303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.1066076E-03 (-0.2955168E-05)
number of electron 559.9999868 magnetization
augmentation part 41.6769464 magnetization
Broyden mixing:
rms(total) = 0.64359E-03 rms(broyden)= 0.64254E-03
rms(prec ) = 0.71941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
7.3413 3.5746 2.8230 2.4782 1.2561 1.2561 0.9854 0.9854 1.1913 0.9049
0.9049 1.0673 0.9964 0.8066 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -78002.81675444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87864833
PAW double counting = 82561.24066596 -82164.69650347
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.05899546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12801436 eV
energy without entropy = -847.13961021 energy(sigma->0) = -847.13187964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3536565E-04 (-0.3590954E-06)
number of electron 559.9999868 magnetization
augmentation part 41.6771026 magnetization
Broyden mixing:
rms(total) = 0.57258E-03 rms(broyden)= 0.57254E-03
rms(prec ) = 0.61899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
7.3830 3.7744 2.8255 2.4513 1.7242 1.2270 1.2270 1.0542 1.0542 0.8608
0.8924 0.8924 0.9682 0.9682 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -78002.87189442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87831994
PAW double counting = 82560.62401220 -82164.07871619
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.00469597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12804972 eV
energy without entropy = -847.13964557 energy(sigma->0) = -847.13191501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1893587E-04 (-0.2016709E-06)
number of electron 559.9999868 magnetization
augmentation part 41.6771400 magnetization
Broyden mixing:
rms(total) = 0.26463E-03 rms(broyden)= 0.26454E-03
rms(prec ) = 0.29879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
7.8005 4.7049 2.9459 2.4947 2.2561 0.9966 0.9966 1.2245 1.2245 0.9862
0.9862 1.0162 1.0162 1.0591 1.0112 0.8613 0.8613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -78002.91661842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87888019
PAW double counting = 82562.91417682 -82166.36835720
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.96107477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12806866 eV
energy without entropy = -847.13966451 energy(sigma->0) = -847.13193394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7991897E-05 (-0.1599007E-06)
number of electron 559.9999868 magnetization
augmentation part 41.6771400 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.59615788
-Hartree energ DENC = -78002.98214189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87962293
PAW double counting = 82563.42856646 -82166.88252563
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.89652324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12807665 eV
energy without entropy = -847.13967250 energy(sigma->0) = -847.13194194
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3327 2 -90.3098 3 -90.2608 4 -89.9507 5 -90.0836
6 -90.2232 7 -90.4431 8 -90.1835 9 -90.2468 10 -90.2694
11 -89.9219 12 -90.4676 13 -90.2099 14 -90.3858 15 -90.4718
16 -90.2917 17 -91.2209 18 -89.9659 19 -90.4164 20 -90.1949
21 -90.4970 22 -90.2541 23 -90.1773 24 -90.6767 25 -89.9436
26 -90.6062 27 -90.1881 28 -91.2010 29 -90.8155 30 -90.6971
31 -90.5409 32 -75.4348 33 -76.3614 34 -76.1576 35 -76.0304
36 -76.4494 37 -76.1420 38 -76.1474 39 -75.9846 40 -76.0609
41 -76.2525 42 -76.0692 43 -75.7376 44 -76.2108 45 -76.3410
46 -76.2134 47 -76.7937 48 -75.4638 49 -75.9839 50 -76.1061
51 -76.2095 52 -76.4144 53 -76.1971 54 -76.1651 55 -76.2406
56 -76.0478 57 -76.3637 58 -76.0484 59 -76.3789 60 -76.1251
61 -76.0756 62 -76.5357 63 -75.4652 64 -76.5319 65 -76.1397
66 -76.9649 67 -76.5035 68 -76.4472 69 -76.1216 70 -76.6328
71 -76.0716 72 -76.3907 73 -76.0564 74 -76.5720 75 -76.2864
76 -76.8257 77 -76.3023 78 -76.4114 79 -75.4914 80 -76.1246
81 -76.0918 82 -76.5483 83 -76.4841 84 -76.2607 85 -76.1663
86 -76.9696 87 -76.0463 88 -76.5503 89 -76.0380 90 -76.5000
91 -76.1879 92 -76.3243 93 -76.1973 94 -76.3889 95 -76.6238
96 -76.5915 97 -76.3261 98 -76.4146 99 -76.0748 100 -76.4345
101 -74.5551 102 -38.9225 103 -40.6572 104 -38.9578 105 -40.6067
106 -38.9382 107 -40.7078 108 -38.9665 109 -40.6848 110 -40.4981
111 -40.3365 112 -40.5838 113 -40.2931 114 -40.1463 115 -40.6661
116 -38.4850 117 -38.5616
E-fermi : -1.0970 XC(G=0): -6.1453 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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255 -3.1919 2.00000
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259 -3.1002 2.00000
260 -3.0935 2.00000
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262 -3.0611 2.00000
263 -3.0376 2.00000
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265 -3.0036 2.00000
266 -2.9771 2.00000
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270 -2.8499 2.00000
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272 -2.7612 2.00000
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275 -2.6622 2.00000
276 -2.5577 2.00000
277 -2.5007 2.00000
278 -2.4774 2.00000
279 -2.4226 2.00000
280 -1.2654 1.99994
281 2.5350 -0.00000
282 3.1362 -0.00000
283 3.6241 -0.00000
284 4.0298 -0.00000
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286 4.4709 0.00000
287 4.5025 0.00000
288 4.5589 0.00000
289 4.6183 0.00000
290 4.8300 0.00000
291 4.8414 0.00000
292 5.1266 0.00000
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294 5.1849 0.00000
295 5.2350 0.00000
296 5.2810 0.00000
297 5.3480 0.00000
298 5.3856 0.00000
299 5.4551 0.00000
300 5.4839 0.00000
301 5.5960 0.00000
302 5.6307 0.00000
303 5.7119 0.00000
304 5.7211 0.00000
305 5.8513 0.00000
306 5.9066 0.00000
307 5.9907 0.00000
308 6.0114 0.00000
309 6.0812 0.00000
310 6.1297 0.00000
311 6.1906 0.00000
312 6.2171 0.00000
313 6.2440 0.00000
314 6.2612 0.00000
315 6.3233 0.00000
316 6.3459 0.00000
317 6.3555 0.00000
318 6.4057 0.00000
319 6.4464 0.00000
320 6.5077 0.00000
321 6.5424 0.00000
322 6.5557 0.00000
323 6.5737 0.00000
324 6.5945 0.00000
325 6.6268 0.00000
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327 6.6664 0.00000
328 6.7350 0.00000
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332 6.8370 0.00000
333 6.8440 0.00000
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335 6.8898 0.00000
336 6.9279 0.00000
337 6.9765 0.00000
338 7.0203 0.00000
339 7.0322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.198 0.019 0.074 -0.081 -0.009 -0.033
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0.198 -0.116 5.977 0.058 -0.119 -1.968 -0.014 0.046
0.019 -0.013 0.058 6.440 0.023 -0.014 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57738.73579 57667.23390-69322.56207 -92.99642 449.17721 -182.65474
Hartree 67663.44056 67356.47934-57016.81813 -6.28027 474.43179 -121.77795
E(xc) -2611.01179 -2609.55026 -2611.13221 0.57902 -0.12885 -0.40533
Local ************************118434.84573 104.19278 -943.02381 273.25671
n-local -799.84149 -794.78198 -781.23808 -10.90121 -4.37843 0.31731
augment 335.27168 332.04719 329.78974 0.94518 1.63624 1.92206
Kinetic 10530.29118 10478.38206 10442.42934 12.22398 24.76783 27.19340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7131194 -24.0947512 -41.0884982 7.7630597 2.4819710 -2.1485348
in kB -12.7577261 -17.3540430 -29.5936472 5.5912788 1.7876189 -1.5474642
external PRESSURE = -19.9018054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.482E+01 0.112E+02 0.736E+02 -.432E+01 -.104E+02 -.736E+02 -.463E+00 -.772E+00 -.195E-01 -.350E-04 -.117E-03 -.230E-03
0.236E+01 0.783E+01 0.232E+03 -.252E+01 -.763E+01 -.231E+03 0.797E-01 -.258E+00 -.299E+00 -.101E-04 -.470E-04 0.183E-03
0.455E+02 0.562E+02 -.458E+03 -.454E+02 -.574E+02 0.458E+03 -.152E+00 0.115E+01 0.211E+00 0.407E-04 -.271E-03 0.422E-03
0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.475E-04 -.209E-04 0.115E-03
0.179E+02 -.282E+00 -.772E+02 -.151E+02 0.165E+01 0.777E+02 -.286E+01 -.828E+00 -.115E+01 -.962E-04 -.585E-04 -.437E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.238E-04 0.606E-04 -.218E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.217E-05 -.435E-04 -.318E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.548E-05 -.533E-04 -.425E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.237E-04 -.191E-04 -.583E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.717E-05 0.683E-04 -.131E-03
-.349E+02 0.363E+02 -.266E+02 0.407E+02 -.390E+02 0.223E+02 -.588E+01 0.270E+01 0.434E+01 0.260E-05 -.524E-04 0.755E-05
0.448E+02 0.547E+02 -.977E+02 -.506E+02 -.593E+02 0.945E+02 0.581E+01 0.465E+01 0.323E+01 -.168E-04 -.108E-03 0.622E-04
0.455E+02 -.774E+02 -.147E+03 -.503E+02 0.841E+02 0.146E+03 0.482E+01 -.677E+01 0.412E+00 -.896E-04 -.230E-04 0.144E-03
-.248E+02 0.751E+02 -.164E+03 0.272E+02 -.828E+02 0.164E+03 -.244E+01 0.776E+01 -.563E+00 0.451E-04 -.405E-04 0.267E-03
0.330E+02 0.163E+01 -.201E+03 -.371E+02 -.458E+01 0.207E+03 0.416E+01 0.298E+01 -.648E+01 -.255E-05 0.454E-04 0.350E-03
-.895E+02 0.672E+01 -.163E+03 0.975E+02 -.729E+01 0.165E+03 -.803E+01 0.608E+00 -.186E+01 -.349E-04 0.702E-04 0.146E-03
-.542E+02 0.219E+02 -.130E+03 0.613E+02 -.256E+02 0.131E+03 -.716E+01 0.380E+01 -.951E+00 -.158E-03 0.811E-04 0.130E-03
0.317E+02 -.245E+02 -.600E+02 -.330E+02 0.245E+02 0.522E+02 0.125E+01 0.743E-02 0.802E+01 -.718E-04 0.734E-04 0.291E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.227E+02 0.991E+02 0.824E-12 -.401E-12 0.274E-11 0.137E+03 0.228E+02 -.991E+02 -.581E-03 0.829E-03 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.033620 0.098764 0.034217
3.64319 1.18663 7.19093 -0.075882 -0.051998 -0.090940
2.93510 0.85180 14.24791 -0.023058 0.023853 -0.031516
0.98016 3.85214 3.50165 -0.002291 -0.024002 -0.039271
0.91191 3.70066 10.83196 -0.052330 0.542003 -0.595212
3.42637 3.59238 5.35134 -0.005653 0.016473 -0.092719
3.36304 3.35838 12.56018 0.060714 0.032842 -0.023353
1.25716 6.12920 8.94385 -0.105515 -0.199371 0.233941
3.70061 6.06168 7.17946 -0.044108 -0.001317 0.035458
3.25803 5.74024 14.49984 -0.004635 0.065473 0.044798
1.10768 8.70983 3.42919 -0.001999 -0.006972 -0.050318
0.86185 8.51466 10.85531 0.459771 -0.339893 -0.014221
3.50580 8.47334 5.34819 -0.025685 -0.029518 -0.095972
3.38435 8.15771 12.63786 0.050624 -0.089714 -0.000323
6.08976 1.66641 9.05526 0.030038 -0.048663 -0.237010
8.47391 0.94253 7.21552 0.068316 -0.039591 -0.126578
7.93839 1.18747 14.44973 0.061272 -0.034917 -0.068333
5.81565 3.57445 3.47499 0.049891 -0.007451 -0.024125
5.84833 4.11701 10.79491 -0.264301 0.867373 -0.191047
8.25403 3.36542 5.37144 0.012106 0.065622 -0.099621
8.17904 3.44572 12.55571 0.015454 0.015862 -0.001629
6.16166 6.59339 9.01815 -0.055137 -0.088652 0.095630
8.53625 5.87040 7.14229 0.066910 0.022273 0.014063
7.99029 6.37686 15.21255 0.064511 0.028652 -0.039773
5.88685 8.45173 3.45303 0.041254 0.001467 -0.012045
5.75108 8.99104 10.84739 0.422547 -0.657002 0.615544
8.35242 8.26439 5.29994 0.009373 0.010622 -0.122839
8.21248 8.34231 12.75544 -0.010146 0.068401 -0.041333
9.41480 3.76432 15.25364 0.033054 -0.007492 -0.007549
5.29572 2.07978 15.16669 -0.066111 -0.040679 -0.030002
5.56268 4.97727 16.22879 0.197157 -0.031750 0.040786
0.69799 0.14651 2.41642 -0.012413 -0.017182 0.024409
0.79461 0.27824 10.26788 -0.086525 -0.043300 0.041956
2.93808 2.34424 6.28344 0.006445 0.003314 0.041756
2.90325 1.81074 12.91976 -0.041943 -0.037025 0.012261
1.50512 2.61629 2.51596 0.002584 0.039117 0.014751
1.52236 2.69321 9.71735 -0.028088 -0.175173 -0.065348
4.07524 4.76882 6.27120 0.022029 -0.069030 -0.004103
3.50905 4.24561 13.93122 0.019353 -0.089573 -0.026025
4.53334 3.00847 4.30796 0.030963 -0.021723 0.015832
4.37021 3.65170 11.25589 -0.487198 -0.669586 1.173047
2.17067 4.24195 4.54961 -0.035922 0.019750 0.024088
1.94098 3.96872 12.02265 -0.031334 0.022830 -0.016277
2.60550 0.68284 8.34240 0.016995 -0.005491 -0.004142
1.46291 0.67983 14.92206 -0.005403 -0.006677 0.010961
0.13701 1.40821 7.86991 -0.028682 0.022780 -0.008535
8.72945 2.24833 15.43449 0.002598 -0.009171 0.010526
0.49536 5.06854 2.56549 -0.005855 -0.018728 0.027557
0.69133 5.13438 10.09884 -0.291657 0.164640 -0.478357
3.00486 7.23003 6.27931 -0.012099 0.049043 -0.004171
3.76496 6.71229 13.27844 -0.063769 0.048189 -0.027593
1.61609 7.42942 2.49391 0.004262 0.005709 0.026665
1.40408 7.58213 9.65039 -0.057526 0.128657 -0.028414
4.11017 9.66701 6.28089 0.020435 -0.020625 0.030755
3.66604 9.20745 13.84412 -0.005022 0.019655 0.008752
4.64460 7.88531 4.34328 0.011384 0.003949 0.037722
4.28641 8.47814 11.32577 0.176703 -0.064141 -0.004981
2.27596 9.10900 4.49739 -0.010703 0.024836 0.039718
1.83470 8.35560 12.16337 -0.063230 0.038527 -0.004900
2.70045 5.62431 8.39224 0.068504 0.016746 -0.068503
0.28041 6.25708 7.65577 -0.018005 0.059376 -0.082428
8.98443 5.22190 15.92425 -0.014950 -0.047566 0.030214
5.43753 9.62382 2.44379 0.011294 -0.012455 0.017593
5.60880 0.78033 10.33861 0.068579 -0.059725 0.258245
7.96584 1.89758 6.00423 -0.024778 0.020484 0.047161
7.65897 1.96516 13.03137 -0.000092 -0.008335 0.028874
6.33914 2.30596 2.53196 -0.011425 0.025395 0.010614
6.42018 3.16217 9.60558 0.086577 -0.052486 0.207238
8.56655 4.33340 6.63840 -0.012047 -0.088243 -0.028842
9.01936 4.17050 13.72247 0.017203 -0.004581 -0.015202
9.50238 3.20729 4.35038 0.048116 -0.033634 0.007798
9.22310 3.17975 11.40751 1.103397 -0.317472 -1.743172
6.98005 3.94776 4.55312 -0.040368 0.011459 0.019337
6.88401 4.24527 12.04938 0.006977 -0.007959 -0.001438
7.39455 0.94838 8.42524 -0.093873 0.025856 0.088993
6.50815 0.93784 15.22433 -0.017127 -0.008219 0.021747
4.95317 1.81032 7.91203 0.080535 0.016450 0.098099
3.82790 1.46701 15.48849 0.048808 0.051105 0.010201
5.40081 4.76328 2.47208 -0.006815 -0.004207 -0.004235
5.72889 5.64051 10.25825 -0.197406 0.060870 -0.332933
8.05086 6.77733 5.88571 -0.033700 0.039416 0.010226
8.23667 7.00236 13.69971 0.018278 -0.048610 0.007995
6.37924 7.16884 2.51406 0.011274 0.019049 0.018548
6.31915 8.09314 9.62248 -0.009859 0.131944 -0.037953
8.66875 9.20291 6.59193 0.012079 -0.018245 0.028112
8.65467 9.53976 13.90252 0.002668 0.031551 0.012261
9.59971 8.13111 4.27945 0.059575 -0.027852 0.025575
9.12757 8.07245 11.38136 -0.610172 0.500786 1.539614
7.08244 8.86113 4.48485 -0.048998 0.038070 0.005932
6.76168 8.82797 12.16265 -0.010968 -0.011121 -0.020309
7.56425 6.05952 8.42406 -0.026280 -0.005848 0.003185
6.56582 5.59630 15.09731 -0.081454 -0.038512 -0.066398
5.06937 6.63853 7.82524 0.014916 0.022532 -0.039158
4.13235 5.70420 15.91652 -0.117094 0.047851 -0.077139
5.57651 3.33915 16.13953 0.019354 0.060415 -0.049403
5.25186 2.53137 13.57754 -0.025907 -0.025719 -0.048396
8.05645 7.54977 16.35026 -0.040325 -0.013734 0.015237
1.19457 3.56246 15.77377 -0.003031 -0.012211 -0.002558
1.76441 6.30365 14.84532 0.087744 -0.094435 0.028193
6.05810 5.32429 17.75638 -0.087391 0.087697 -0.074446
3.73412 6.62749 18.65987 -0.085391 0.061393 0.001771
1.00570 1.09031 2.51267 0.003540 -0.016392 -0.014436
1.94674 2.90037 1.69924 0.007785 -0.015657 -0.006518
0.93543 5.96285 2.56643 0.010766 0.011690 -0.012833
2.04724 7.67811 1.65985 0.000626 -0.016853 0.000387
5.77267 0.81621 2.53088 0.003072 -0.015653 -0.028853
6.71537 2.57148 1.67677 0.000363 -0.012427 0.001956
5.77530 5.68547 2.53725 0.013588 0.018708 -0.012260
6.76885 7.42156 1.66092 0.003886 -0.019639 0.002789
6.00586 2.18139 13.05090 -0.009936 -0.008844 -0.023396
0.77591 0.11984 14.50877 0.006237 -0.000317 -0.001307
7.48432 8.33073 16.27066 -0.008241 -0.035050 -0.024490
1.46663 2.62320 15.82736 0.007872 0.008352 0.000561
1.29377 5.93416 15.61505 0.075809 0.030193 0.043153
7.00945 5.24110 17.94547 -0.107853 0.046212 0.009739
4.59303 6.16851 18.74971 -0.060249 0.092731 0.065695
3.60678 6.61509 17.68987 -0.081828 0.041401 0.202943
-----------------------------------------------------------------------------------
total drift: 0.043385 0.088388 0.022527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1280766526 eV
energy without entropy= -847.1396725013 energy(sigma->0) = -847.13194194
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.488 2.075
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.624 0.959 0.476 2.059
30 0.628 0.977 0.494 2.100
31 0.625 0.970 0.491 2.086
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.971 0.006 4.215
95 1.233 2.991 0.005 4.229
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.243 2.960 0.010 4.213
100 1.239 2.965 0.010 4.214
101 1.250 2.934 0.015 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.154 0.006 0.000 0.161
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1045.737
User time (sec): 851.670
System time (sec): 194.067
Elapsed time (sec): 1047.673
Maximum memory used (kb): 942564.
Average memory used (kb): N/A
Minor page faults: 303098
Major page faults: 0
Voluntary context switches: 23341