./iterations/neb0_image02_iter37_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 07:55:06
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 0.302 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 1.66 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 0.335 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.66
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 0.540- 51 1.62 55 1.63 57 1.63 59 1.64
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 0.814 0.121 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 0.353 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 0.656 0.650- 92 1.63 97 1.64 82 1.65 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 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.572 0.510 0.695- 92 1.63 100 1.63 95 1.63 94 1.67
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 0.299 0.186 0.552- 3 1.64 7 1.66
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 0.435 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 0.151 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 0.230 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 0.384 0.688 0.567- 14 1.62 10 1.65
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 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.861 0.519- 12 1.64 14 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 0.920 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 0.201 0.556- 17 1.64 21 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 0.924 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 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 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 0.842 0.718 0.585- 28 1.64 24 1.65
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 0.887 0.979 0.594- 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 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.578 0.647- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 10 1.66 31 1.67
95 0.569 0.343 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.580- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.644 0.632- 114 0.97 10 1.63
100 0.625 0.539 0.760- 115 0.97 31 1.63
101 0.381 0.681 0.795- 117 0.97 116 0.99
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 0.225 0.558- 96 0.98
111 0.081 0.013 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.127 0.611 0.664- 99 0.97
115 0.723 0.534 0.766- 100 0.97
116 0.469 0.631 0.799- 101 0.99
117 0.365 0.684 0.754- 101 0.97
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
0.301966630 0.087427280 0.608445730
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345402990 0.345205850 0.536280210
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335123650 0.588505280 0.619620320
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346968550 0.837085180 0.539537380
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814228840 0.121455620 0.616710430
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838998140 0.352850360 0.535891290
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819516650 0.655825630 0.649817640
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842219110 0.855933690 0.544390050
0.965475860 0.386252430 0.651103920
0.542697560 0.214292620 0.647954180
0.571915410 0.510282240 0.694927320
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299406080 0.185825110 0.551852540
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360496440 0.434927260 0.595184690
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198996300 0.406992030 0.513287770
0.267386660 0.070075480 0.356091680
0.151107410 0.069662360 0.637359820
0.014060210 0.144516440 0.335923740
0.896319830 0.230142670 0.658555170
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.383813800 0.688301800 0.566719760
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376785460 0.944768370 0.591148130
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187844700 0.861363770 0.519406450
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920358090 0.535649120 0.679674140
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785612360 0.200739130 0.556121940
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924247790 0.427935310 0.585814730
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706413270 0.435342960 0.514300210
0.758857240 0.097326340 0.359627710
0.667671490 0.097849330 0.650369880
0.508313220 0.185781620 0.337721450
0.393103100 0.149895040 0.661581690
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.842360670 0.718331570 0.584837690
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887345680 0.978511660 0.593584010
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693654340 0.905887130 0.519082480
0.776272950 0.621851440 0.359577360
0.671661950 0.577872610 0.646697700
0.520238550 0.681272050 0.334016810
0.422668260 0.585933540 0.680347580
0.568740170 0.343146380 0.689807340
0.539912140 0.263247180 0.580462910
0.827581260 0.776645770 0.698183520
0.121697380 0.366284940 0.673684590
0.180638500 0.643963210 0.632288580
0.624792490 0.538938690 0.759899960
0.380619070 0.681258560 0.794736130
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
0.615762000 0.224882310 0.557878820
0.080971840 0.012503710 0.619434300
0.767640740 0.855865660 0.694623180
0.150151820 0.269972950 0.675815690
0.127140280 0.610517280 0.664342170
0.723046420 0.534110950 0.766285530
0.468573570 0.630605990 0.798894670
0.365427020 0.684142590 0.753714440
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
0.30196663 0.08742728 0.60844573
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34540299 0.34520585 0.53628021
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33512365 0.58850528 0.61962032
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34696855 0.83708518 0.53953738
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81422884 0.12145562 0.61671043
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83899814 0.35285036 0.53589129
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81951665 0.65582563 0.64981764
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84221911 0.85593369 0.54439005
0.96547586 0.38625243 0.65110392
0.54269756 0.21429262 0.64795418
0.57191541 0.51028224 0.69492732
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29940608 0.18582511 0.55185254
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36049644 0.43492726 0.59518469
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19899630 0.40699203 0.51328777
0.26738666 0.07007548 0.35609168
0.15110741 0.06966236 0.63735982
0.01406021 0.14451644 0.33592374
0.89631983 0.23014267 0.65855517
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38381380 0.68830180 0.56671976
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37678546 0.94476837 0.59114813
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18784470 0.86136377 0.51940645
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92035809 0.53564912 0.67967414
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78561236 0.20073913 0.55612194
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92424779 0.42793531 0.58581473
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70641327 0.43534296 0.51430021
0.75885724 0.09732634 0.35962771
0.66767149 0.09784933 0.65036988
0.50831322 0.18578162 0.33772145
0.39310310 0.14989504 0.66158169
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84236067 0.71833157 0.58483769
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88734568 0.97851166 0.59358401
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69365434 0.90588713 0.51908248
0.77627295 0.62185144 0.35957736
0.67166195 0.57787261 0.64669770
0.52023855 0.68127205 0.33401681
0.42266826 0.58593354 0.68034758
0.56874017 0.34314638 0.68980734
0.53991214 0.26324718 0.58046291
0.82758126 0.77664577 0.69818352
0.12169738 0.36628494 0.67368459
0.18063850 0.64396321 0.63228858
0.62479249 0.53893869 0.75989996
0.38061907 0.68125856 0.79473613
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
0.61576200 0.22488231 0.55787882
0.08097184 0.01250371 0.61943430
0.76764074 0.85586566 0.69462318
0.15015182 0.26997295 0.67581569
0.12714028 0.61051728 0.66434217
0.72304642 0.53411095 0.76628553
0.46857357 0.63060599 0.79889467
0.36542702 0.68414259 0.75371444
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94245947 0.85191939 14.25447186
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36571726 3.36379627 12.56380115
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26555209 5.73458377 14.51626658
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38097258 8.15682586 12.64010909
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93410637 1.18350243 14.44809461
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17546636 3.43828682 12.55468966
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98563248 6.39057480 15.22371973
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20685252 8.34049177 12.75379589
9.40790573 3.76376728 15.25385428
5.28821869 2.08813586 15.18006318
5.57292677 4.97235344 16.28053488
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91750865 1.81073934 12.92862471
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51279267 4.23807040 13.94379646
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93908363 3.96586058 12.02514162
2.60550118 0.68283790 8.34240193
1.47243896 0.67881233 14.93186191
0.13700719 1.40821444 7.86991389
8.73402725 2.24258382 15.42841979
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.74000449 6.70703300 13.27692919
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67151809 9.20612532 13.84922922
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83041887 8.39340421 12.16848810
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96826374 5.21953643 15.92318826
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65525823 1.95606632 13.02864685
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00616623 4.16993860 13.72428003
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88351696 4.24212111 12.04886074
7.39454778 0.94837900 8.42524291
6.50600465 0.95347518 15.23665743
4.95316668 1.81031556 7.91203006
3.83052240 1.46062524 15.49932413
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.20823192 6.99965268 13.70139025
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64658026 9.53493074 13.90629624
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75918986 8.82725408 12.16089824
7.56425203 6.05951942 8.42406333
6.54488897 5.63097563 15.15062677
5.06937091 6.63853286 7.82523894
4.11861478 5.70952391 15.93896539
5.54198621 3.34372813 16.16058562
5.26107666 2.56516476 13.59889931
8.06421662 7.56788491 16.35682009
1.18585821 3.56919767 15.78286700
1.76019935 6.27498359 14.81305452
6.08817796 5.25159106 17.80269309
3.70887402 6.63840141 18.61882374
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
6.00018197 2.19132519 13.06980647
0.78901552 0.12184015 14.51190856
7.48013702 8.33982887 16.27340958
1.46312738 2.63070282 15.83279372
1.23889557 5.94907574 15.56399577
7.04559569 5.20454801 17.95229219
4.56593081 6.14482656 18.71624868
3.56083782 6.66650432 17.65778071
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1346
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) : 0.4233045E+04 (-0.2386509E+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 = 45912.40042710
-Hartree energ DENC = -76017.21787038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92484178
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00198769
eigenvalues EBANDS = -1935.12385855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.04544406 eV
energy without entropy = 4233.04345637 energy(sigma->0) = 4233.04478150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663530E+04 (-0.4562543E+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 = 45912.40042710
-Hartree energ DENC = -76017.21787038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92484178
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01928035
eigenvalues EBANDS = -6598.67070319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.48410793 eV
energy without entropy = -430.50338828 energy(sigma->0) = -430.49053471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128658E+03 (-0.5106635E+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 = 45912.40042710
-Hartree energ DENC = -76017.21787038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92484178
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174264
eigenvalues EBANDS = -7111.52899965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.34994210 eV
energy without entropy = -943.36168474 energy(sigma->0) = -943.35385631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220203E+02 (-0.1215669E+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 = 45912.40042710
-Hartree energ DENC = -76017.21787038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92484178
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171365
eigenvalues EBANDS = -7123.73099732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.55196876 eV
energy without entropy = -955.56368241 energy(sigma->0) = -955.55587331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4006992E+00 (-0.4001556E+00)
number of electron 559.9999638 magnetization
augmentation part 51.8916635 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -76017.21787038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92484178
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170871
eigenvalues EBANDS = -7124.13169158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.95266796 eV
energy without entropy = -955.96437666 energy(sigma->0) = -955.95657086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080934E+03 (-0.4709138E+02)
number of electron 559.9999700 magnetization
augmentation part 42.2505716 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77321.57787887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.89137815
PAW double counting = 45919.98092098 -45523.35753343
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.92539697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.85931624 eV
energy without entropy = -847.87091206 energy(sigma->0) = -847.86318151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4659550E+00 (-0.1442270E+01)
number of electron 559.9999702 magnetization
augmentation part 41.5693464 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77529.37710745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05274607
PAW double counting = 65595.71939235 -65198.77430786
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.14327833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.39336127 eV
energy without entropy = -847.40495712 energy(sigma->0) = -847.39722656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3364128E+00 (-0.9606490E-01)
number of electron 559.9999700 magnetization
augmentation part 41.7835601 magnetization
Broyden mixing:
rms(total) = 0.59302E+00 rms(broyden)= 0.59301E+00
rms(prec ) = 0.61031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0864 1.0864 2.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77625.70880475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01444872
PAW double counting = 75640.32760622 -75243.43923146
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5482.38016111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05694844 eV
energy without entropy = -847.06854429 energy(sigma->0) = -847.06081372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4660534E-01 (-0.4122880E-01)
number of electron 559.9999701 magnetization
augmentation part 41.7086330 magnetization
Broyden mixing:
rms(total) = 0.85760E-01 rms(broyden)= 0.85715E-01
rms(prec ) = 0.96321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.5214 1.0372 1.0372 1.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77749.25424099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92202057
PAW double counting = 83483.20139395 -83086.89319928
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5364.11551129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01034310 eV
energy without entropy = -847.02193895 energy(sigma->0) = -847.01420838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6945403E-02 (-0.7316420E-02)
number of electron 559.9999701 magnetization
augmentation part 41.6655232 magnetization
Broyden mixing:
rms(total) = 0.59697E-01 rms(broyden)= 0.59667E-01
rms(prec ) = 0.67877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
2.5530 1.6533 1.0265 1.0265 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77772.20447932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47610896
PAW double counting = 83050.43485778 -82654.09042390
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5341.76254596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01728850 eV
energy without entropy = -847.02888435 energy(sigma->0) = -847.02115378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1567185E-04 (-0.6704574E-03)
number of electron 559.9999701 magnetization
augmentation part 41.6788631 magnetization
Broyden mixing:
rms(total) = 0.34039E-01 rms(broyden)= 0.34036E-01
rms(prec ) = 0.42841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.5046 2.2377 1.0319 1.0319 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77782.60886150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57756706
PAW double counting = 82841.32753958 -82444.90273052
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5331.53998138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01727283 eV
energy without entropy = -847.02886868 energy(sigma->0) = -847.02113811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1410593E-02 (-0.6988664E-03)
number of electron 559.9999701 magnetization
augmentation part 41.6793047 magnetization
Broyden mixing:
rms(total) = 0.11840E-01 rms(broyden)= 0.11828E-01
rms(prec ) = 0.20970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
2.9520 2.5205 1.1471 1.1471 0.9058 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77799.35355294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71893368
PAW double counting = 82519.96197131 -82123.47087161
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5315.00435780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01868342 eV
energy without entropy = -847.03027927 energy(sigma->0) = -847.02254871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3452611E-02 (-0.4531964E-03)
number of electron 559.9999701 magnetization
augmentation part 41.6844336 magnetization
Broyden mixing:
rms(total) = 0.13504E-01 rms(broyden)= 0.13498E-01
rms(prec ) = 0.17618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
3.1363 2.5423 1.1423 1.1423 1.1497 1.1497 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77811.99628343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79006329
PAW double counting = 82418.04770113 -82021.50682626
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5302.48598470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02213603 eV
energy without entropy = -847.03373188 energy(sigma->0) = -847.02600132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4153370E-02 (-0.2999282E-03)
number of electron 559.9999701 magnetization
augmentation part 41.6842102 magnetization
Broyden mixing:
rms(total) = 0.94486E-02 rms(broyden)= 0.94399E-02
rms(prec ) = 0.12265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
3.4441 2.4635 2.1265 1.1530 1.1530 0.8983 1.0348 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77819.26859000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81444593
PAW double counting = 82466.60899196 -82070.06701903
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5295.24331220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02628940 eV
energy without entropy = -847.03788525 energy(sigma->0) = -847.03015469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4770576E-02 (-0.1211749E-03)
number of electron 559.9999701 magnetization
augmentation part 41.6815639 magnetization
Broyden mixing:
rms(total) = 0.36322E-02 rms(broyden)= 0.36258E-02
rms(prec ) = 0.54988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
4.7870 2.7557 2.4907 1.0950 1.0950 1.0746 1.0746 0.9137 0.9137 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77827.37031113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85054481
PAW double counting = 82562.55470527 -82166.02241826
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5287.17277461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03105998 eV
energy without entropy = -847.04265583 energy(sigma->0) = -847.03492526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2326719E-02 (-0.4027767E-04)
number of electron 559.9999701 magnetization
augmentation part 41.6806060 magnetization
Broyden mixing:
rms(total) = 0.37898E-02 rms(broyden)= 0.37886E-02
rms(prec ) = 0.44616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
5.3193 2.8333 2.4702 1.0425 1.0425 1.2291 1.0264 1.0264 1.1167 0.9328
0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77831.63529603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85421507
PAW double counting = 82581.34070831 -82184.81155963
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.91064836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03338670 eV
energy without entropy = -847.04498255 energy(sigma->0) = -847.03725198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1062275E-02 (-0.2417914E-04)
number of electron 559.9999701 magnetization
augmentation part 41.6808317 magnetization
Broyden mixing:
rms(total) = 0.26391E-02 rms(broyden)= 0.26370E-02
rms(prec ) = 0.31049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
5.6292 2.8312 2.4616 1.2555 1.2555 1.0043 1.0043 1.2990 1.0558 1.0558
0.8486 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77832.74998685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84833714
PAW double counting = 82565.97827475 -82169.44971868
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.79054928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03444897 eV
energy without entropy = -847.04604482 energy(sigma->0) = -847.03831426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6931206E-03 (-0.3293668E-05)
number of electron 559.9999701 magnetization
augmentation part 41.6810864 magnetization
Broyden mixing:
rms(total) = 0.13820E-02 rms(broyden)= 0.13817E-02
rms(prec ) = 0.17624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
6.7745 3.1980 2.5018 2.5018 0.9648 0.9648 1.1782 1.1782 1.0364 1.0364
0.8709 0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77833.43465102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84581132
PAW double counting = 82556.05042859 -82159.52257933
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.10334559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03514210 eV
energy without entropy = -847.04673794 energy(sigma->0) = -847.03900738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5792545E-03 (-0.3999989E-05)
number of electron 559.9999701 magnetization
augmentation part 41.6813493 magnetization
Broyden mixing:
rms(total) = 0.72150E-03 rms(broyden)= 0.72079E-03
rms(prec ) = 0.87636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8528
7.0796 3.3951 2.5941 2.4916 0.9848 0.9848 1.2187 1.2187 1.0261 1.0261
0.8678 0.8678 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77834.17069495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84332606
PAW double counting = 82548.35435456 -82151.82732844
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.36457253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03572135 eV
energy without entropy = -847.04731720 energy(sigma->0) = -847.03958663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1020245E-03 (-0.3105785E-05)
number of electron 559.9999701 magnetization
augmentation part 41.6811488 magnetization
Broyden mixing:
rms(total) = 0.65079E-03 rms(broyden)= 0.64964E-03
rms(prec ) = 0.73210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8091
7.3048 3.5278 2.8003 2.4811 1.2384 1.2384 0.9812 0.9812 1.1602 1.0978
0.9316 0.9316 0.9350 0.8532 0.6740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77834.32564070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84564066
PAW double counting = 82550.04262969 -82153.51530640
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.21234057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03582337 eV
energy without entropy = -847.04741922 energy(sigma->0) = -847.03968866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3872507E-04 (-0.3110874E-06)
number of electron 559.9999701 magnetization
augmentation part 41.6812714 magnetization
Broyden mixing:
rms(total) = 0.56853E-03 rms(broyden)= 0.56849E-03
rms(prec ) = 0.61889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
7.3908 3.7320 2.8036 2.4475 1.6599 0.9668 0.9668 1.2062 1.2062 0.9942
0.9942 1.0529 1.0529 0.8644 0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77834.37895737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84559524
PAW double counting = 82549.28055236 -82152.75219209
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.16005419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03586210 eV
energy without entropy = -847.04745795 energy(sigma->0) = -847.03972738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2241694E-04 (-0.2162692E-06)
number of electron 559.9999701 magnetization
augmentation part 41.6813107 magnetization
Broyden mixing:
rms(total) = 0.25098E-03 rms(broyden)= 0.25086E-03
rms(prec ) = 0.28855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
7.8048 4.6767 2.9361 2.4952 2.2431 0.9850 0.9850 1.2021 1.2021 0.9783
0.9783 1.0173 1.0173 1.0339 1.0339 0.8524 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77834.42771182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84610654
PAW double counting = 82551.70775477 -82155.17879848
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.11242947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03588452 eV
energy without entropy = -847.04748037 energy(sigma->0) = -847.03974980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9517520E-05 (-0.1561324E-06)
number of electron 559.9999701 magnetization
augmentation part 41.6813107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.40042710
-Hartree energ DENC = -77834.49456026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84702112
PAW double counting = 82552.34102509 -82155.81180615
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.04676777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03589403 eV
energy without entropy = -847.04748988 energy(sigma->0) = -847.03975932
--------------------------------------------------------------------------------------------------------
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 -90.3156 2 -90.3030 3 -90.2258 4 -89.9503 5 -90.0800
6 -90.2208 7 -90.4283 8 -90.1881 9 -90.2450 10 -90.2045
11 -89.9216 12 -90.4514 13 -90.2078 14 -90.3798 15 -90.4629
16 -90.2850 17 -91.2128 18 -89.9653 19 -90.4073 20 -90.1926
21 -90.4938 22 -90.2497 23 -90.1759 24 -90.7163 25 -89.9432
26 -90.5910 27 -90.1860 28 -91.2228 29 -90.8253 30 -90.6634
31 -90.5858 32 -75.4352 33 -76.3264 34 -76.1531 35 -76.0046
36 -76.4499 37 -76.1307 38 -76.1451 39 -75.9134 40 -76.0594
41 -76.2502 42 -76.0679 43 -75.7305 44 -76.2002 45 -76.3282
46 -76.2021 47 -76.7818 48 -75.4644 49 -75.9862 50 -76.1043
51 -76.1647 52 -76.4153 53 -76.2143 54 -76.1608 55 -76.1948
56 -76.0465 57 -76.3378 58 -76.0470 59 -76.3555 60 -76.1252
61 -76.0770 62 -76.5907 63 -75.4655 64 -76.5195 65 -76.1353
66 -76.9630 67 -76.5037 68 -76.4388 69 -76.1193 70 -76.6283
71 -76.0701 72 -76.3860 73 -76.0549 74 -76.5653 75 -76.2789
76 -76.8097 77 -76.2947 78 -76.4009 79 -75.4918 80 -76.1210
81 -76.0900 82 -76.5833 83 -76.4846 84 -76.2526 85 -76.1622
86 -76.9730 87 -76.0452 88 -76.5609 89 -76.0366 90 -76.5131
91 -76.1852 92 -76.3373 93 -76.1941 94 -76.2868 95 -76.6197
96 -76.5678 97 -76.3621 98 -76.3916 99 -76.0205 100 -76.5456
101 -74.5836 102 -38.9230 103 -40.6584 104 -38.9585 105 -40.6083
106 -38.9385 107 -40.7084 108 -38.9669 109 -40.6858 110 -40.5009
111 -40.3465 112 -40.6158 113 -40.2653 114 -40.1687 115 -40.8131
116 -38.3775 117 -38.6461
E-fermi : -1.1216 XC(G=0): -6.1464 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2015 2.00000
255 -3.1880 2.00000
256 -3.1689 2.00000
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258 -3.1117 2.00000
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260 -3.0835 2.00000
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263 -3.0311 2.00000
264 -3.0074 2.00000
265 -2.9898 2.00000
266 -2.9712 2.00000
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270 -2.8452 2.00000
271 -2.8092 2.00000
272 -2.7398 2.00000
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275 -2.6590 2.00000
276 -2.5577 2.00000
277 -2.5000 2.00000
278 -2.4670 2.00000
279 -2.4222 2.00000
280 -1.2900 2.00002
281 2.5225 -0.00000
282 3.1352 -0.00000
283 3.6174 -0.00000
284 4.0119 -0.00000
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286 4.4689 0.00000
287 4.5003 0.00000
288 4.5526 0.00000
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290 4.8163 0.00000
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292 5.0962 0.00000
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297 5.3439 0.00000
298 5.3858 0.00000
299 5.4573 0.00000
300 5.4857 0.00000
301 5.6016 0.00000
302 5.6253 0.00000
303 5.7135 0.00000
304 5.7257 0.00000
305 5.8520 0.00000
306 5.9027 0.00000
307 5.9641 0.00000
308 6.0075 0.00000
309 6.0776 0.00000
310 6.1090 0.00000
311 6.1950 0.00000
312 6.2197 0.00000
313 6.2366 0.00000
314 6.2490 0.00000
315 6.3306 0.00000
316 6.3500 0.00000
317 6.3601 0.00000
318 6.4148 0.00000
319 6.4495 0.00000
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322 6.5549 0.00000
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336 6.9218 0.00000
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338 7.0189 0.00000
339 7.0453 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -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
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0.075 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ 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 57534.42256 57489.44068-69111.65143 -88.37937 435.05192 -169.43621
Hartree 67474.69401 67184.66380-56824.74446 -5.21016 467.23269 -111.05685
E(xc) -2610.95353 -2609.51388 -2611.12134 0.55884 -0.13733 -0.42549
Local ************************118032.72484 98.80256 -921.88490 248.42554
n-local -800.72648 -795.10660 -780.67199 -10.63299 -4.71289 0.67650
augment 335.37434 332.15507 329.76203 0.92829 1.70658 1.95507
Kinetic 10530.31048 10478.88098 10441.36777 12.47860 25.98079 27.60779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5531710 -24.1957791 -40.7373970 8.5457835 3.2368538 -2.2536442
in kB -13.3627662 -17.4268075 -29.3407695 6.1550291 2.3313168 -1.6231684
external PRESSURE = -20.0434478 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
-----------------------------------------------------------------------------------------------
0.472E+01 0.111E+02 0.734E+02 -.425E+01 -.102E+02 -.733E+02 -.448E+00 -.747E+00 -.372E-01 -.315E-04 -.106E-03 -.263E-03
0.236E+01 0.781E+01 0.231E+03 -.252E+01 -.761E+01 -.231E+03 0.830E-01 -.257E+00 -.306E+00 -.117E-04 -.428E-04 0.182E-03
0.456E+02 0.563E+02 -.457E+03 -.455E+02 -.575E+02 0.456E+03 -.157E+00 0.107E+01 0.132E+00 0.489E-04 -.260E-03 0.404E-03
0.243E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.357E-04 -.300E-04 0.146E-03
0.176E+02 -.598E+00 -.775E+02 -.148E+02 0.192E+01 0.780E+02 -.285E+01 -.800E+00 -.113E+01 -.880E-04 -.340E-04 -.467E-03
0.816E+01 0.271E+00 0.375E+03 -.798E+01 -.898E-01 -.375E+03 -.184E+00 -.166E+00 0.293E+00 -.476E-04 -.519E-04 0.405E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.933E-05 -.364E-04 -.242E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.538E-05 -.605E-04 -.269E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.188E-04 -.163E-04 0.572E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.806E-05 0.702E-04 -.117E-03
-.342E+02 0.378E+02 -.268E+02 0.400E+02 -.407E+02 0.223E+02 -.580E+01 0.289E+01 0.439E+01 0.249E-05 -.481E-04 0.280E-05
0.455E+02 0.547E+02 -.967E+02 -.514E+02 -.594E+02 0.934E+02 0.582E+01 0.466E+01 0.331E+01 -.208E-04 -.116E-03 0.512E-04
0.464E+02 -.765E+02 -.146E+03 -.513E+02 0.832E+02 0.146E+03 0.491E+01 -.669E+01 0.446E+00 -.100E-03 -.236E-04 0.145E-03
-.250E+02 0.750E+02 -.163E+03 0.275E+02 -.827E+02 0.164E+03 -.248E+01 0.773E+01 -.533E+00 0.499E-04 -.361E-04 0.271E-03
0.364E+02 -.192E+01 -.198E+03 -.410E+02 -.818E+00 0.205E+03 0.466E+01 0.266E+01 -.643E+01 -.164E-04 0.434E-04 0.363E-03
-.910E+02 0.402E+01 -.160E+03 0.993E+02 -.428E+01 0.162E+03 -.821E+01 0.337E+00 -.155E+01 -.665E-04 0.722E-04 0.148E-03
-.511E+02 0.230E+02 -.131E+03 0.570E+02 -.263E+02 0.132E+03 -.663E+01 0.378E+01 -.101E+01 -.171E-03 0.892E-04 0.140E-03
0.329E+02 -.286E+02 -.601E+02 -.343E+02 0.289E+02 0.519E+02 0.147E+01 -.349E+00 0.816E+01 -.663E-04 0.731E-04 0.322E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.253E+02 0.103E+03 0.966E-12 -.213E-13 0.831E-12 0.136E+03 0.254E+02 -.103E+03 -.735E-03 0.111E-02 0.238E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.021798 0.079417 0.058321
3.64319 1.18663 7.19093 -0.078196 -0.052647 -0.082481
2.94246 0.85192 14.25447 -0.015039 -0.043081 -0.054586
0.98016 3.85214 3.50165 -0.002785 -0.024513 -0.035802
0.91191 3.70066 10.83196 -0.041211 0.522926 -0.575478
3.42637 3.59238 5.35134 -0.006300 0.013801 -0.089203
3.36572 3.36380 12.56380 0.006374 -0.010028 0.077416
1.25716 6.12920 8.94385 -0.105231 -0.220960 0.223709
3.70061 6.06168 7.17946 -0.040545 -0.000819 0.034360
3.26555 5.73458 14.51627 -0.051067 -0.063775 -0.120407
1.10768 8.70983 3.42919 -0.002368 -0.006483 -0.046831
0.86185 8.51466 10.85531 0.454281 -0.214757 -0.008329
3.50580 8.47334 5.34819 -0.024927 -0.026847 -0.092668
3.38097 8.15683 12.64011 0.008860 0.057077 0.000058
6.08976 1.66641 9.05526 0.027059 -0.051311 -0.231419
8.47391 0.94253 7.21552 0.073565 -0.036602 -0.118904
7.93411 1.18350 14.44809 0.014563 0.014216 0.033885
5.81565 3.57445 3.47499 0.049625 -0.007952 -0.020804
5.84833 4.11701 10.79491 -0.269548 0.857555 -0.207068
8.25403 3.36542 5.37144 0.011535 0.062637 -0.096477
8.17547 3.43829 12.55469 0.034087 0.015475 -0.010862
6.16166 6.59339 9.01815 -0.056660 -0.082358 0.098359
8.53625 5.87040 7.14229 0.061714 0.020768 0.013684
7.98563 6.39057 15.22372 -0.116313 -0.067882 -0.032161
5.88685 8.45173 3.45303 0.041069 0.001714 -0.008794
5.75108 8.99104 10.84739 0.350112 -0.652157 0.571587
8.35242 8.26439 5.29994 0.009058 0.012638 -0.119360
8.20685 8.34049 12.75380 0.021271 0.059310 -0.012816
9.40791 3.76377 15.25385 0.079506 -0.070148 -0.044761
5.28822 2.08814 15.18006 0.022358 0.002914 -0.054610
5.57293 4.97235 16.28053 -0.692242 0.237763 -0.563895
0.69799 0.14651 2.41642 -0.012662 -0.017033 0.023182
0.79461 0.27824 10.26788 -0.113452 -0.015309 -0.023122
2.93808 2.34424 6.28344 0.006347 0.005929 0.038494
2.91751 1.81074 12.92862 -0.029405 0.049816 -0.056239
1.50512 2.61629 2.51596 0.002511 0.038767 0.013559
1.52236 2.69321 9.71735 -0.028919 -0.163563 -0.065796
4.07524 4.76882 6.27120 0.021241 -0.068388 -0.004292
3.51279 4.23807 13.94380 -0.007706 0.017623 -0.072232
4.53334 3.00847 4.30796 0.031554 -0.021328 0.014103
4.37021 3.65170 11.25589 -0.499465 -0.662947 1.200202
2.17067 4.24195 4.54961 -0.037046 0.020296 0.022478
1.93908 3.96586 12.02514 0.027841 0.010271 0.014488
2.60550 0.68284 8.34240 0.021990 -0.004776 -0.011524
1.47244 0.67881 14.93186 -0.034780 0.009351 0.015880
0.13701 1.40821 7.86991 -0.034245 0.025722 -0.018990
8.73403 2.24258 15.42842 -0.013818 0.004635 0.025627
0.49536 5.06854 2.56549 -0.006073 -0.018190 0.026263
0.69133 5.13438 10.09884 -0.286751 0.168384 -0.472976
3.00486 7.23003 6.27931 -0.013128 0.048287 -0.004124
3.74000 6.70703 13.27693 0.086150 0.024961 -0.011528
1.61609 7.42942 2.49391 0.004263 0.005097 0.025300
1.40408 7.58213 9.65039 -0.044252 0.129014 0.025084
4.11017 9.66701 6.28089 0.020315 -0.023221 0.027492
3.67152 9.20613 13.84923 0.002824 -0.038062 -0.039829
4.64460 7.88531 4.34328 0.011619 0.003498 0.036209
4.28641 8.47814 11.32577 0.102637 -0.116891 0.080437
2.27596 9.10900 4.49739 -0.011967 0.024362 0.037898
1.83042 8.39340 12.16849 0.072091 -0.108263 0.015141
2.70045 5.62431 8.39224 0.064636 0.019134 -0.065874
0.28041 6.25708 7.65577 -0.013741 0.062596 -0.077266
8.96826 5.21954 15.92319 0.048823 0.039031 0.061456
5.43753 9.62382 2.44379 0.010877 -0.012322 0.016410
5.60880 0.78033 10.33861 0.071473 -0.057423 0.253350
7.96584 1.89758 6.00423 -0.025947 0.022403 0.044056
7.65526 1.95607 13.02865 0.006491 0.048261 -0.029906
6.33914 2.30596 2.53196 -0.011639 0.025072 0.009622
6.42018 3.16217 9.60558 0.083758 -0.052403 0.202011
8.56655 4.33340 6.63840 -0.011572 -0.086603 -0.028928
9.00617 4.16994 13.72428 0.028349 -0.015851 -0.009633
9.50238 3.20729 4.35038 0.048841 -0.032994 0.006075
9.22310 3.17975 11.40751 1.080373 -0.324997 -1.709069
6.98005 3.94776 4.55312 -0.041373 0.011945 0.017903
6.88352 4.24212 12.04886 0.000364 0.002116 -0.003905
7.39455 0.94838 8.42524 -0.093621 0.025466 0.086771
6.50600 0.95348 15.23666 0.035123 -0.071658 -0.031781
4.95317 1.81032 7.91203 0.079671 0.016986 0.095077
3.83052 1.46063 15.49932 -0.009293 0.024536 0.012521
5.40081 4.76328 2.47208 -0.007249 -0.003644 -0.005256
5.72889 5.64051 10.25825 -0.194459 0.059500 -0.329008
8.05086 6.77733 5.88571 -0.033398 0.038960 0.009953
8.20823 6.99965 13.70139 0.090970 -0.023860 0.010636
6.37924 7.16884 2.51406 0.011046 0.018572 0.017425
6.31915 8.09314 9.62248 -0.005179 0.126453 -0.045014
8.66875 9.20291 6.59193 0.011344 -0.021399 0.025191
8.64658 9.53493 13.90630 0.017914 -0.032965 -0.017655
9.59971 8.13111 4.27945 0.060179 -0.028110 0.023999
9.12757 8.07245 11.38136 -0.666939 0.453848 1.599957
7.08244 8.86113 4.48485 -0.050080 0.037726 0.004251
6.75919 8.82725 12.16090 -0.000750 0.002118 -0.004101
7.56425 6.05952 8.42406 -0.024159 -0.006491 0.001993
6.54489 5.63098 15.15063 0.089213 -0.050575 -0.154156
5.06937 6.63853 7.82524 0.013047 0.021126 -0.040323
4.11861 5.70952 15.93897 0.498383 -0.208510 0.155106
5.54199 3.34373 16.16059 0.138786 -0.026692 -0.021364
5.26108 2.56516 13.59890 -0.004930 -0.091207 -0.074464
8.06422 7.56788 16.35682 0.010966 -0.030991 -0.004599
1.18586 3.56920 15.78287 -0.020881 -0.043891 -0.011068
1.76020 6.27498 14.81305 -0.070654 0.147661 -0.002828
6.08818 5.25159 17.80269 -0.252886 0.295960 0.182525
3.70887 6.63840 18.61882 0.480824 -0.210285 0.513308
1.00570 1.09031 2.51267 0.003229 -0.016511 -0.014011
1.94674 2.90037 1.69924 0.007493 -0.015738 -0.005884
0.93543 5.96285 2.56643 0.010376 0.011456 -0.012387
2.04724 7.67811 1.65985 0.000288 -0.016706 0.001188
5.77267 0.81621 2.53088 0.002834 -0.015669 -0.028477
6.71537 2.57148 1.67677 0.000145 -0.012443 0.002356
5.77530 5.68547 2.53725 0.013370 0.018556 -0.011887
6.76885 7.42156 1.66092 0.003712 -0.019636 0.003289
6.00018 2.19133 13.06981 0.013359 -0.028909 -0.053465
0.78902 0.12184 14.51191 -0.037085 -0.022043 -0.013128
7.48014 8.33983 16.27341 0.001846 -0.016160 -0.009251
1.46313 2.63070 15.83279 -0.003536 0.028539 -0.002782
1.23890 5.94908 15.56400 0.100128 -0.084839 0.200700
7.04560 5.20455 17.95229 0.062684 0.075890 0.092853
4.56593 6.14483 18.71625 -0.706219 0.474275 -0.150250
3.56084 6.66650 17.65778 0.062559 -0.080598 -0.027114
-----------------------------------------------------------------------------------
total drift: 0.075568 0.092787 0.016668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0358940336 eV
energy without entropy= -847.0474898827 energy(sigma->0) = -847.03975932
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.505 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.470 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.966 0.491 2.078
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.620 0.976 0.508 2.104
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.470 2.034
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.959 0.476 2.059
30 0.629 0.981 0.498 2.108
31 0.624 0.966 0.488 2.078
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 2.978 0.006 4.220
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 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
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 0.005 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 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
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 2.992 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 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 2.976 0.005 4.210
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 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.237 2.962 0.006 4.204
95 1.233 2.996 0.005 4.234
96 1.245 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.957 0.011 4.214
99 1.241 2.969 0.010 4.220
100 1.239 2.971 0.010 4.220
101 1.248 2.931 0.015 4.194
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 0.153 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 0.147 0.006 0.000 0.154
111 0.148 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 0.151 0.006 0.000 0.158
115 0.151 0.006 0.000 0.158
116 0.150 0.005 0.000 0.155
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.12 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1019.368
User time (sec): 827.063
System time (sec): 192.305
Elapsed time (sec): 1019.690
Maximum memory used (kb): 943200.
Average memory used (kb): N/A
Minor page faults: 289570
Major page faults: 0
Voluntary context switches: 21670