iterations/neb0_image02_iter83_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 2025.07.02 04:35:05
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 0.300 0.088 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 0.344 0.536- 39 1.64 43 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 0.619- 39 1.62 99 1.63 51 1.64 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 0.539- 55 1.62 51 1.62 57 1.62 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 0.840 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 0.821 0.653 0.649- 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 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.857 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.967 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 0.573 0.511 0.691- 94 1.63 92 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 0.296 0.186 0.551- 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 0.361 0.435 0.594- 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 0.408 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.149 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 0.566- 14 1.62 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 0.375 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 0.535 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 0.927 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 0.392 0.152 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 0.847 0.719 0.584- 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 0.889 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 0.675 0.573 0.642- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.426 0.586 0.679- 31 1.63 10 1.66
95 0.574 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.257 0.579- 110 0.98 30 1.65
97 0.825 0.773 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.635- 114 0.97 10 1.63
100 0.620 0.552 0.756- 115 0.97 31 1.64
101 0.384 0.678 0.799- 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 0.223 0.556- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.854 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.138 0.609 0.669- 99 0.97
115 0.717 0.542 0.766- 100 0.97
116 0.474 0.636 0.802- 101 0.98
117 0.372 0.675 0.757- 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
0.300370080 0.087819870 0.607907680
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344931010 0.344362390 0.535911850
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335423680 0.588737760 0.618605200
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346909290 0.837215060 0.539317140
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815007750 0.122062700 0.616772660
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839688240 0.354172430 0.535973360
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821283240 0.653392450 0.648704230
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843082890 0.856541560 0.544334430
0.967032830 0.386133130 0.651016000
0.543417490 0.212851440 0.646754170
0.572708500 0.511121990 0.691165900
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.295944730 0.185898220 0.551119700
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360519970 0.435122250 0.594400680
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199239640 0.407948840 0.513086260
0.267386660 0.070075480 0.356091680
0.149494290 0.069797780 0.636894850
0.014060210 0.144516440 0.335923740
0.895942480 0.230858830 0.658925600
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385736960 0.688760150 0.566360630
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375374080 0.945214110 0.590749960
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187691530 0.857061350 0.519265250
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922006120 0.534993180 0.679919550
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786141420 0.202456540 0.556435180
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926900440 0.428206470 0.585599860
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706486700 0.435664150 0.514322480
0.758857240 0.097326340 0.359627710
0.667944270 0.095884330 0.649615840
0.508313220 0.185781620 0.337721450
0.392338390 0.151522700 0.660757910
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.847346550 0.718877050 0.584479390
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888744250 0.979473500 0.593263870
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693910360 0.905870140 0.519160370
0.776272950 0.621851440 0.359577360
0.675487600 0.572528520 0.642325310
0.520238550 0.681272050 0.334016810
0.425900480 0.585706670 0.678669940
0.573994640 0.342965110 0.687718110
0.537579100 0.256940130 0.578668380
0.825097300 0.772552070 0.697827040
0.123534190 0.365007250 0.673012660
0.182859630 0.646042660 0.634578560
0.620282040 0.551706150 0.756220820
0.383969190 0.678465120 0.798517700
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
0.616116280 0.223088740 0.556366970
0.079095610 0.012285200 0.619148530
0.767756460 0.853536920 0.694008930
0.151139490 0.268555750 0.675364690
0.138335430 0.609254340 0.668516770
0.716989900 0.542062900 0.765605600
0.474320890 0.636322400 0.802426460
0.371965970 0.674939710 0.757103530
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
0.30037008 0.08781987 0.60790768
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34493101 0.34436239 0.53591185
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33542368 0.58873776 0.61860520
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34690929 0.83721506 0.53931714
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81500775 0.12206270 0.61677266
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83968824 0.35417243 0.53597336
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82128324 0.65339245 0.64870423
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84308289 0.85654156 0.54433443
0.96703283 0.38613313 0.65101600
0.54341749 0.21285144 0.64675417
0.57270850 0.51112199 0.69116590
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29594473 0.18589822 0.55111970
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36051997 0.43512225 0.59440068
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19923964 0.40794884 0.51308626
0.26738666 0.07007548 0.35609168
0.14949429 0.06979778 0.63689485
0.01406021 0.14451644 0.33592374
0.89594248 0.23085883 0.65892560
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38573696 0.68876015 0.56636063
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37537408 0.94521411 0.59074996
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18769153 0.85706135 0.51926525
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92200612 0.53499318 0.67991955
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78614142 0.20245654 0.55643518
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92690044 0.42820647 0.58559986
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70648670 0.43566415 0.51432248
0.75885724 0.09732634 0.35962771
0.66794427 0.09588433 0.64961584
0.50831322 0.18578162 0.33772145
0.39233839 0.15152270 0.66075791
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84734655 0.71887705 0.58447939
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88874425 0.97947350 0.59326387
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69391036 0.90587014 0.51916037
0.77627295 0.62185144 0.35957736
0.67548760 0.57252852 0.64232531
0.52023855 0.68127205 0.33401681
0.42590048 0.58570667 0.67866994
0.57399464 0.34296511 0.68771811
0.53757910 0.25694013 0.57866838
0.82509730 0.77255207 0.69782704
0.12353419 0.36500725 0.67301266
0.18285963 0.64604266 0.63457856
0.62028204 0.55170615 0.75622082
0.38396919 0.67846512 0.79851770
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
0.61611628 0.22308874 0.55636697
0.07909561 0.01228520 0.61914853
0.76775646 0.85353692 0.69400893
0.15113949 0.26855575 0.67536469
0.13833543 0.60925434 0.66851677
0.71698990 0.54206290 0.76560560
0.47432089 0.63632240 0.80242646
0.37196597 0.67493971 0.75710353
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92690218 0.85574492 14.24186660
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36111814 3.35557732 12.55517133
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26847567 5.73684913 14.49248467
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38039513 8.15809145 12.63494937
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94169632 1.18941801 14.44955251
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18219091 3.45116949 12.55661237
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00284670 6.36686512 15.19763512
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21526947 8.34641505 12.75249284
9.42307735 3.76260478 15.25179452
5.29523392 2.07409254 15.15194973
5.58065489 4.98053623 16.19241353
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.88378015 1.81145174 12.91145597
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51302195 4.23997044 13.92542892
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94145481 3.97518404 12.02042071
2.60550118 0.68283790 8.34240193
1.45672020 0.68013190 14.92096874
0.13700719 1.40821444 7.86991389
8.73035023 2.24956231 15.43709810
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.75874437 6.71149930 13.26851560
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.65776516 9.21046876 13.83990102
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82892633 8.35148005 12.16518011
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98432268 5.21314474 15.92893764
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66041356 1.97280131 13.03598534
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.03201450 4.17258087 13.71924613
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88423248 4.24525089 12.04938248
7.39454778 0.94837900 8.42524291
6.50866271 0.93432759 15.21899202
4.95316668 1.81031556 7.91203006
3.82307082 1.47648568 15.48002487
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25681593 7.00496802 13.69299612
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.66020837 9.54430322 13.89879610
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76168460 8.82708852 12.16272302
7.56425203 6.05951942 8.42406333
6.58216733 5.57890111 15.04819182
5.06937091 6.63853286 7.82523894
4.15011057 5.70731322 15.89966218
5.59318745 3.34196178 16.11163981
5.23834278 2.50370685 13.55685763
8.04001212 7.52799459 16.34846859
1.20375668 3.55674745 15.76712523
1.78184275 6.29524641 14.86670344
6.04422669 5.37600127 17.71649938
3.74151866 6.61118124 18.70741715
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
6.00363419 2.17384807 13.03438734
0.77073293 0.11971092 14.50521363
7.48126463 8.31713688 16.25901913
1.47275156 2.61689317 15.82222784
1.34798470 5.93676925 15.66179696
6.98657902 5.28203436 17.93636300
4.62193453 6.20052909 18.79899033
3.62455544 6.57682851 17.73717923
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1349
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) : 0.4234936E+04 (-0.2386625E+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 = 46232.47587809
-Hartree energ DENC = -76335.67863001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04279746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01344751
eigenvalues EBANDS = -1934.97763638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.93577308 eV
energy without entropy = 4234.92232557 energy(sigma->0) = 4234.93129057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665247E+04 (-0.4563358E+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 = 46232.47587809
-Hartree energ DENC = -76335.67863001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04279746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01709078
eigenvalues EBANDS = -6600.22821937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.31116665 eV
energy without entropy = -430.32825743 energy(sigma->0) = -430.31686357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130669E+03 (-0.5108541E+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 = 46232.47587809
-Hartree energ DENC = -76335.67863001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04279746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01215552
eigenvalues EBANDS = -7113.29022763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37811017 eV
energy without entropy = -943.39026569 energy(sigma->0) = -943.38216201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221206E+02 (-0.1216637E+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 = 46232.47587809
-Hartree energ DENC = -76335.67863001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04279746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01207926
eigenvalues EBANDS = -7125.50220712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59016591 eV
energy without entropy = -955.60224517 energy(sigma->0) = -955.59419233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4007416E+00 (-0.4001882E+00)
number of electron 559.9999928 magnetization
augmentation part 51.8837684 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -76335.67863001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04279746
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01206123
eigenvalues EBANDS = -7125.90293065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99090748 eV
energy without entropy = -956.00296871 energy(sigma->0) = -955.99492789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080052E+03 (-0.4704311E+02)
number of electron 559.9999942 magnetization
augmentation part 42.2461920 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -77639.38785338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98361446
PAW double counting = 45932.05107502 -45535.41793878
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.41925819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98571598 eV
energy without entropy = -847.99731180 energy(sigma->0) = -847.98958125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4695471E+00 (-0.1439200E+01)
number of electron 559.9999942 magnetization
augmentation part 41.5661356 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.2796 1.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -77847.33398767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.16438732
PAW double counting = 65630.35664602 -65233.40180451
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.50605496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51616888 eV
energy without entropy = -847.52776472 energy(sigma->0) = -847.52003416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3370213E+00 (-0.9585568E-01)
number of electron 559.9999942 magnetization
augmentation part 41.7788529 magnetization
Broyden mixing:
rms(total) = 0.59235E+00 rms(broyden)= 0.59234E+00
rms(prec ) = 0.60961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0868 1.0868 2.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -77943.75825701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14127305
PAW double counting = 75701.58353390 -75304.68796020
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.66238226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17914758 eV
energy without entropy = -847.19074343 energy(sigma->0) = -847.18301286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4657572E-01 (-0.4076151E-01)
number of electron 559.9999942 magnetization
augmentation part 41.7046465 magnetization
Broyden mixing:
rms(total) = 0.85557E-01 rms(broyden)= 0.85512E-01
rms(prec ) = 0.96135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.5216 1.0376 1.0376 1.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78067.04071507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04464396
PAW double counting = 83543.53869107 -83147.21586860
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.66396816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13257186 eV
energy without entropy = -847.14416771 energy(sigma->0) = -847.13643714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6524679E-02 (-0.7154696E-02)
number of electron 559.9999941 magnetization
augmentation part 41.6611757 magnetization
Broyden mixing:
rms(total) = 0.59178E-01 rms(broyden)= 0.59148E-01
rms(prec ) = 0.67406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
2.5546 1.6634 1.0268 1.0268 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78090.00742960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60068622
PAW double counting = 83109.38128256 -82713.02256395
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.29571670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13909654 eV
energy without entropy = -847.15069239 energy(sigma->0) = -847.14296182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5113603E-04 (-0.6617654E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6748140 magnetization
Broyden mixing:
rms(total) = 0.33456E-01 rms(broyden)= 0.33453E-01
rms(prec ) = 0.42315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.5016 2.2559 1.0329 1.0329 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78100.53517355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70302113
PAW double counting = 82897.09116308 -82500.65068225
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.95201874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13904540 eV
energy without entropy = -847.15064125 energy(sigma->0) = -847.14291068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1562220E-02 (-0.7021631E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6751132 magnetization
Broyden mixing:
rms(total) = 0.11788E-01 rms(broyden)= 0.11776E-01
rms(prec ) = 0.20846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.9530 2.5218 1.1472 1.1472 0.9016 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78117.29630203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84379673
PAW double counting = 82575.03771571 -82178.53127685
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.39918611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14060762 eV
energy without entropy = -847.15220347 energy(sigma->0) = -847.14447290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3634429E-02 (-0.4385299E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6804147 magnetization
Broyden mixing:
rms(total) = 0.13496E-01 rms(broyden)= 0.13490E-01
rms(prec ) = 0.17608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
3.1292 2.5415 1.1453 1.1453 1.1471 1.1471 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78129.68120617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91254267
PAW double counting = 82477.55346749 -82080.99819341
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.13549756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14424205 eV
energy without entropy = -847.15583790 energy(sigma->0) = -847.14810733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4237776E-02 (-0.2882624E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6798160 magnetization
Broyden mixing:
rms(total) = 0.93590E-02 rms(broyden)= 0.93506E-02
rms(prec ) = 0.12202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
3.5118 2.4485 2.2019 1.1355 1.1355 0.9049 1.0314 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78136.93642460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93829379
PAW double counting = 82528.04739469 -82131.49176661
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.91062203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14847983 eV
energy without entropy = -847.16007568 energy(sigma->0) = -847.15234511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4903624E-02 (-0.1211326E-03)
number of electron 559.9999941 magnetization
augmentation part 41.6776927 magnetization
Broyden mixing:
rms(total) = 0.35215E-02 rms(broyden)= 0.35153E-02
rms(prec ) = 0.53390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
4.8238 2.7706 2.4881 1.0816 1.0816 1.0834 1.0834 0.9144 0.9144 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78145.28156603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97219628
PAW double counting = 82624.63242198 -82228.08476039
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.59632022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15338345 eV
energy without entropy = -847.16497930 energy(sigma->0) = -847.15724873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2256059E-02 (-0.4045895E-04)
number of electron 559.9999941 magnetization
augmentation part 41.6764232 magnetization
Broyden mixing:
rms(total) = 0.36475E-02 rms(broyden)= 0.36461E-02
rms(prec ) = 0.43194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
5.3197 2.8197 2.4713 1.0230 1.0230 1.0208 1.0208 1.1791 1.1246 0.9654
0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78149.32645539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97644295
PAW double counting = 82641.61815652 -82245.07474096
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.55368756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15563951 eV
energy without entropy = -847.16723536 energy(sigma->0) = -847.15950479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1054612E-02 (-0.1887057E-04)
number of electron 559.9999941 magnetization
augmentation part 41.6765547 magnetization
Broyden mixing:
rms(total) = 0.24703E-02 rms(broyden)= 0.24688E-02
rms(prec ) = 0.29490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
5.6460 2.8168 2.4546 1.3313 1.3313 1.3025 1.0546 1.0546 0.8730 0.8730
0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78150.40666316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97157623
PAW double counting = 82625.98925449 -82229.44643313
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.46907348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15669412 eV
energy without entropy = -847.16828997 energy(sigma->0) = -847.16055940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7529008E-03 (-0.2904641E-05)
number of electron 559.9999941 magnetization
augmentation part 41.6768431 magnetization
Broyden mixing:
rms(total) = 0.13007E-02 rms(broyden)= 0.13004E-02
rms(prec ) = 0.16771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
6.8303 3.2197 2.4945 2.4945 0.9676 0.9676 1.1788 1.1788 0.8679 1.0316
1.0316 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78151.10755816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96788857
PAW double counting = 82614.96235665 -82218.42005246
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.76472655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15744702 eV
energy without entropy = -847.16904287 energy(sigma->0) = -847.16131230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5378865E-03 (-0.3720035E-05)
number of electron 559.9999941 magnetization
augmentation part 41.6771555 magnetization
Broyden mixing:
rms(total) = 0.70854E-03 rms(broyden)= 0.70790E-03
rms(prec ) = 0.86559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
7.0562 3.4107 2.6205 2.4825 1.2581 1.2581 0.9890 0.9890 1.0290 1.0290
0.8752 0.8752 1.0916 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78151.80598206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96544269
PAW double counting = 82608.97339408 -82212.43188837
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.06359619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15798491 eV
energy without entropy = -847.16958076 energy(sigma->0) = -847.16185019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1080830E-03 (-0.3208599E-05)
number of electron 559.9999941 magnetization
augmentation part 41.6768620 magnetization
Broyden mixing:
rms(total) = 0.67806E-03 rms(broyden)= 0.67692E-03
rms(prec ) = 0.75345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
7.3205 3.5418 2.8175 2.4779 1.2598 1.2598 0.9850 0.9850 1.1294 1.1294
0.8992 0.8992 0.9658 0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78151.97006996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96852885
PAW double counting = 82610.12532984 -82213.58365156
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.90287510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15809299 eV
energy without entropy = -847.16968884 energy(sigma->0) = -847.16195827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3343653E-04 (-0.3646318E-06)
number of electron 559.9999941 magnetization
augmentation part 41.6770378 magnetization
Broyden mixing:
rms(total) = 0.58656E-03 rms(broyden)= 0.58651E-03
rms(prec ) = 0.63377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
7.3436 3.7292 2.8212 2.4516 1.6417 1.2558 1.2558 1.0550 1.0550 0.8607
0.8974 0.8974 0.9611 0.9611 0.9792 0.9792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78152.02289722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96799383
PAW double counting = 82609.39686003 -82212.85405686
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.85067114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15812643 eV
energy without entropy = -847.16972228 energy(sigma->0) = -847.16199171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1924398E-04 (-0.2046107E-06)
number of electron 559.9999941 magnetization
augmentation part 41.6770629 magnetization
Broyden mixing:
rms(total) = 0.26758E-03 rms(broyden)= 0.26746E-03
rms(prec ) = 0.30297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
7.8415 4.7041 2.9426 2.4909 2.2305 1.2457 1.2457 0.9996 0.9996 0.9719
0.9719 1.0054 1.0054 1.0579 0.9994 0.8679 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78152.06629249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96860340
PAW double counting = 82611.57654321 -82215.03325095
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.80839378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15814567 eV
energy without entropy = -847.16974152 energy(sigma->0) = -847.16201095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8410083E-05 (-0.1500460E-06)
number of electron 559.9999941 magnetization
augmentation part 41.6770629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46232.47587809
-Hartree energ DENC = -78152.13485887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96925329
PAW double counting = 82612.12423239 -82215.58067215
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.74075368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15815408 eV
energy without entropy = -847.16974993 energy(sigma->0) = -847.16201936
--------------------------------------------------------------------------------------------------------
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 -90.3344 2 -90.3118 3 -90.2643 4 -89.9520 5 -90.0755
6 -90.2246 7 -90.4313 8 -90.1803 9 -90.2473 10 -90.2422
11 -89.9233 12 -90.4636 13 -90.2113 14 -90.3848 15 -90.4752
16 -90.2935 17 -91.2159 18 -89.9676 19 -90.4211 20 -90.1962
21 -90.4972 22 -90.2560 23 -90.1776 24 -90.6670 25 -89.9454
26 -90.6143 27 -90.1895 28 -91.1943 29 -90.7944 30 -90.7046
31 -90.4942 32 -75.4362 33 -76.3638 34 -76.1592 35 -76.0221
36 -76.4505 37 -76.1433 38 -76.1484 39 -75.9884 40 -76.0624
41 -76.2534 42 -76.0705 43 -75.7230 44 -76.2129 45 -76.3317
46 -76.2151 47 -76.7780 48 -75.4652 49 -75.9741 50 -76.1070
51 -76.2236 52 -76.4156 53 -76.1956 54 -76.1668 55 -76.2392
56 -76.0493 57 -76.3685 58 -76.0498 59 -76.3870 60 -76.1240
61 -76.0744 62 -76.5077 63 -75.4672 64 -76.5384 65 -76.1413
66 -76.9619 67 -76.5053 68 -76.4493 69 -76.1224 70 -76.6294
71 -76.0729 72 -76.3877 73 -76.0579 74 -76.5766 75 -76.2890
76 -76.8215 77 -76.3049 78 -76.4150 79 -75.4932 80 -76.1263
81 -76.0927 82 -76.5464 83 -76.4862 84 -76.2645 85 -76.1678
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91 -76.1887 92 -76.3042 93 -76.1986 94 -76.3619 95 -76.6203
96 -76.6038 97 -76.3196 98 -76.3983 99 -76.0646 100 -76.4247
101 -74.5627 102 -38.9239 103 -40.6583 104 -38.9590 105 -40.6079
106 -38.9401 107 -40.7098 108 -38.9684 109 -40.6873 110 -40.5053
111 -40.3218 112 -40.5794 113 -40.2816 114 -40.1567 115 -40.6553
116 -38.5069 117 -38.5723
E-fermi : -1.1001 XC(G=0): -6.1445 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.2684 1.99989
281 2.5476 -0.00000
282 3.1356 -0.00000
283 3.6293 -0.00000
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299 5.4570 0.00000
300 5.4883 0.00000
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303 5.7185 0.00000
304 5.7313 0.00000
305 5.8550 0.00000
306 5.9091 0.00000
307 5.9976 0.00000
308 6.0155 0.00000
309 6.0811 0.00000
310 6.1361 0.00000
311 6.1892 0.00000
312 6.2158 0.00000
313 6.2408 0.00000
314 6.2703 0.00000
315 6.3278 0.00000
316 6.3472 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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 -0.006 -0.001 -0.003
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-0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
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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 0.046 -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 57908.70447 57799.02406-69475.44116 -88.63790 465.43928 -190.25460
Hartree 67828.36520 67493.29883-57169.40968 -3.18347 484.42034 -129.22051
E(xc) -2611.11846 -2609.66993 -2611.22390 0.59656 -0.12161 -0.38540
Local ************************118741.94697 97.33530 -968.78099 289.30082
n-local -799.65052 -794.74361 -780.91398 -10.95756 -4.11168 0.16049
augment 335.25349 332.09938 329.64503 0.89923 1.56586 1.87951
Kinetic 10531.34326 10479.97225 10441.35142 11.35256 23.48085 26.56828
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8578033 -24.0030237 -40.4481052 7.4047202 1.8920462 -1.9514087
in kB -12.1416919 -17.2879771 -29.1324095 5.3331878 1.3627305 -1.4054858
external PRESSURE = -19.5206928 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.113E+02 0.741E+02 -.439E+01 -.104E+02 -.740E+02 -.463E+00 -.773E+00 -.216E-01 -.316E-04 -.117E-03 -.237E-03
0.234E+01 0.786E+01 0.232E+03 -.250E+01 -.766E+01 -.232E+03 0.800E-01 -.258E+00 -.298E+00 -.693E-05 -.451E-04 0.195E-03
0.448E+02 0.568E+02 -.459E+03 -.447E+02 -.579E+02 0.459E+03 -.452E-01 0.117E+01 0.314E+00 0.355E-04 -.278E-03 0.397E-03
0.246E+01 -.906E+01 0.509E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.787E-04 -.813E-04 0.179E-03
0.182E+02 0.112E+00 -.767E+02 -.154E+02 0.134E+01 0.773E+02 -.289E+01 -.887E+00 -.118E+01 -.101E-03 -.700E-04 -.476E-03
0.815E+01 0.291E+00 0.376E+03 -.797E+01 -.104E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.579E-04 -.479E-04 0.412E-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 0.138E-04 0.527E-04 -.195E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.231E-04 0.697E-05 -.146E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 -.141E-05 -.668E-04 -.108E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.836E-05 0.169E-04 0.120E-04
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.555E-06 0.608E-04 -.101E-03
-.360E+02 0.352E+02 -.265E+02 0.419E+02 -.378E+02 0.221E+02 -.598E+01 0.256E+01 0.432E+01 -.130E-04 -.477E-04 0.102E-04
0.444E+02 0.549E+02 -.980E+02 -.502E+02 -.595E+02 0.948E+02 0.578E+01 0.464E+01 0.324E+01 -.223E-04 -.114E-03 0.552E-04
0.445E+02 -.784E+02 -.146E+03 -.492E+02 0.852E+02 0.145E+03 0.472E+01 -.684E+01 0.493E+00 -.106E-03 -.374E-05 0.135E-03
-.245E+02 0.750E+02 -.165E+03 0.269E+02 -.827E+02 0.165E+03 -.242E+01 0.777E+01 -.575E+00 0.517E-04 -.480E-04 0.273E-03
0.318E+02 0.117E+01 -.205E+03 -.356E+02 -.406E+01 0.211E+03 0.387E+01 0.290E+01 -.672E+01 -.135E-07 0.370E-04 0.380E-03
-.886E+02 0.739E+01 -.166E+03 0.966E+02 -.804E+01 0.168E+03 -.800E+01 0.688E+00 -.212E+01 -.367E-04 0.672E-04 0.148E-03
-.573E+02 0.185E+02 -.129E+03 0.647E+02 -.219E+02 0.130E+03 -.742E+01 0.344E+01 -.944E+00 -.166E-03 0.734E-04 0.120E-03
0.312E+02 -.214E+02 -.586E+02 -.325E+02 0.212E+02 0.507E+02 0.116E+01 0.201E+00 0.804E+01 -.811E-04 0.687E-04 0.283E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.233E+02 0.986E+02 0.483E-12 0.583E-12 0.995E-12 0.141E+03 0.234E+02 -.986E+02 -.517E-03 0.715E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.033221 0.099879 0.034469
3.64319 1.18663 7.19093 -0.076890 -0.052034 -0.092016
2.92690 0.85574 14.24187 -0.015880 0.014156 -0.007638
0.98016 3.85214 3.50165 -0.002327 -0.023914 -0.039103
0.91191 3.70066 10.83196 -0.056661 0.562104 -0.601963
3.42637 3.59238 5.35134 -0.005955 0.017306 -0.092292
3.36112 3.35558 12.55517 0.031212 0.006527 -0.021122
1.25716 6.12920 8.94385 -0.109755 -0.206586 0.242713
3.70061 6.06168 7.17946 -0.046511 -0.002001 0.037484
3.26848 5.73685 14.49248 -0.019904 0.056960 0.043466
1.10768 8.70983 3.42919 -0.002085 -0.007096 -0.050090
0.86185 8.51466 10.85531 0.412718 -0.349242 -0.051544
3.50580 8.47334 5.34819 -0.026366 -0.030214 -0.095553
3.38040 8.15809 12.63495 0.047493 -0.045609 0.000705
6.08976 1.66641 9.05526 0.032200 -0.044807 -0.241153
8.47391 0.94253 7.21552 0.068969 -0.039639 -0.127416
7.94170 1.18942 14.44955 0.044016 -0.010005 -0.034450
5.81565 3.57445 3.47499 0.049662 -0.007344 -0.023391
5.84833 4.11701 10.79491 -0.265819 0.867909 -0.191208
8.25403 3.36542 5.37144 0.012369 0.066412 -0.098900
8.18219 3.45117 12.55661 0.009818 -0.003036 0.021340
6.16166 6.59339 9.01815 -0.054838 -0.091745 0.094221
8.53625 5.87040 7.14229 0.069608 0.022638 0.015703
8.00285 6.36687 15.19764 0.008544 0.000000 -0.004835
5.88685 8.45173 3.45303 0.040921 0.001654 -0.011077
5.75108 8.99104 10.84739 0.411418 -0.661626 0.611626
8.35242 8.26439 5.29994 0.009506 0.009893 -0.122269
8.21527 8.34642 12.75249 0.009515 0.046018 -0.012863
9.42308 3.76260 15.25179 0.015825 -0.019880 0.005054
5.29523 2.07409 15.15195 -0.032147 0.011071 0.001969
5.58065 4.98054 16.19241 0.136543 -0.019344 0.073723
0.69799 0.14651 2.41642 -0.012663 -0.017133 0.024625
0.79461 0.27824 10.26788 -0.081448 -0.044525 0.044375
2.93808 2.34424 6.28344 0.006504 0.002892 0.042245
2.88378 1.81145 12.91146 -0.025581 -0.041975 0.031835
1.50512 2.61629 2.51596 0.002370 0.039134 0.015035
1.52236 2.69321 9.71735 -0.025798 -0.178910 -0.062481
4.07524 4.76882 6.27120 0.022225 -0.069422 -0.004449
3.51302 4.23997 13.92543 0.050125 -0.040330 0.008483
4.53334 3.00847 4.30796 0.030991 -0.021765 0.015832
4.37021 3.65170 11.25589 -0.460442 -0.664285 1.106756
2.17067 4.24195 4.54961 -0.036038 0.019655 0.024222
1.94145 3.97518 12.02042 -0.019488 0.018639 -0.020879
2.60550 0.68284 8.34240 0.017336 -0.005604 -0.003669
1.45672 0.68013 14.92097 0.013282 -0.016514 0.004896
0.13701 1.40821 7.86991 -0.028808 0.022602 -0.007905
8.73035 2.24956 15.43710 0.012605 -0.008557 -0.016167
0.49536 5.06854 2.56549 -0.006145 -0.018654 0.027810
0.69133 5.13438 10.09884 -0.302226 0.174852 -0.499202
3.00486 7.23003 6.27931 -0.011904 0.049788 -0.004624
3.75874 6.71150 13.26852 -0.033154 0.003354 -0.017028
1.61609 7.42942 2.49391 0.004050 0.005865 0.026938
1.40408 7.58213 9.65039 -0.054062 0.133629 -0.029647
4.11017 9.66701 6.28089 0.020460 -0.020173 0.031291
3.65777 9.21047 13.83990 0.013855 0.010497 0.018259
4.64460 7.88531 4.34328 0.011585 0.004201 0.037655
4.28641 8.47814 11.32577 0.162570 -0.050594 -0.017504
2.27596 9.10900 4.49739 -0.010767 0.025013 0.039903
1.82893 8.35148 12.16518 -0.018430 0.053265 -0.005884
2.70045 5.62431 8.39224 0.070892 0.017312 -0.070895
0.28041 6.25708 7.65577 -0.019722 0.060636 -0.085306
8.98432 5.21314 15.92894 -0.005889 -0.038246 -0.003364
5.43753 9.62382 2.44379 0.011230 -0.012410 0.017499
5.60880 0.78033 10.33861 0.070329 -0.060795 0.262921
7.96584 1.89758 6.00423 -0.025083 0.020168 0.047727
7.66041 1.97280 13.03599 -0.008328 -0.012682 0.013652
6.33914 2.30596 2.53196 -0.011533 0.025333 0.010561
6.42018 3.16217 9.60558 0.086440 -0.053444 0.208538
8.56655 4.33340 6.63840 -0.012669 -0.088850 -0.029284
9.03201 4.17258 13.71925 0.002120 -0.005288 0.003815
9.50238 3.20729 4.35038 0.047839 -0.033714 0.007944
9.22310 3.17975 11.40751 1.116554 -0.323933 -1.775489
6.98005 3.94776 4.55312 -0.040789 0.011405 0.019170
6.88423 4.24525 12.04938 0.004392 0.004201 0.006125
7.39455 0.94838 8.42524 -0.095178 0.025631 0.090446
6.50866 0.93433 15.21899 -0.008883 -0.009530 0.012793
4.95317 1.81032 7.91203 0.080975 0.016027 0.099702
3.82307 1.47649 15.48002 0.020833 0.013857 0.002666
5.40081 4.76328 2.47208 -0.006817 -0.003982 -0.004302
5.72889 5.64051 10.25825 -0.197383 0.059770 -0.332027
8.05086 6.77733 5.88571 -0.034280 0.039938 0.009784
8.25682 7.00497 13.69300 0.019138 -0.035830 0.021444
6.37924 7.16884 2.51406 0.011215 0.018964 0.018292
6.31915 8.09314 9.62248 -0.010845 0.135392 -0.034375
8.66875 9.20291 6.59193 0.011712 -0.017769 0.028486
8.66021 9.54430 13.89880 -0.025304 0.016249 0.005651
9.59971 8.13111 4.27945 0.059355 -0.027661 0.025674
9.12757 8.07245 11.38136 -0.583391 0.527678 1.448596
7.08244 8.86113 4.48485 -0.049393 0.038220 0.005829
6.76168 8.82709 12.16272 -0.003560 -0.002486 -0.005447
7.56425 6.05952 8.42406 -0.027913 -0.005211 0.003868
6.58217 5.57890 15.04819 -0.072274 -0.016021 -0.006808
5.06937 6.63853 7.82524 0.015761 0.023299 -0.038374
4.15011 5.70731 15.89966 -0.154523 0.077072 -0.099545
5.59319 3.34196 16.11164 0.012498 0.044674 -0.008910
5.23834 2.50371 13.55686 -0.018274 -0.018375 -0.041519
8.04001 7.52799 16.34847 -0.014315 0.012587 0.002526
1.20376 3.55675 15.76713 -0.010238 0.001186 0.004468
1.78184 6.29525 14.86670 0.001528 -0.058871 -0.004666
6.04423 5.37600 17.71650 0.022797 -0.027145 -0.066025
3.74152 6.61118 18.70742 -0.139385 0.083995 -0.030234
1.00570 1.09031 2.51267 0.003420 -0.016261 -0.014255
1.94674 2.90037 1.69924 0.007640 -0.015548 -0.006491
0.93543 5.96285 2.56643 0.010665 0.011692 -0.012676
2.04724 7.67811 1.65985 0.000492 -0.016913 0.000394
5.77267 0.81621 2.53088 0.002884 -0.015597 -0.028593
6.71537 2.57148 1.67677 0.000201 -0.012387 0.002317
5.77530 5.68547 2.53725 0.013316 0.018587 -0.011928
6.76885 7.42156 1.66092 0.003734 -0.019519 0.003372
6.00363 2.17385 13.03439 0.007497 -0.013029 -0.030248
0.77073 0.11971 14.50521 0.015020 0.012717 0.008600
7.48126 8.31714 16.25902 -0.018022 -0.027778 -0.029967
1.47275 2.61689 15.82223 0.005695 0.001310 0.007018
1.34798 5.93677 15.66180 0.039305 0.013949 0.041791
6.98658 5.28203 17.93636 -0.034647 0.031110 0.017981
4.62193 6.20053 18.79899 0.014296 0.022537 0.084221
3.62456 6.57683 17.73718 -0.130556 0.070430 0.152544
-----------------------------------------------------------------------------------
total drift: 0.061920 0.083224 -0.001378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1581540809 eV
energy without entropy= -847.1697499311 energy(sigma->0) = -847.16201936
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.118
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 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.969 0.491 2.083
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 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
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 0.904 0.443 1.950
29 0.624 0.959 0.476 2.059
30 0.628 0.977 0.493 2.098
31 0.626 0.974 0.494 2.093
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 1.237 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 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.233 2.979 0.005 4.218
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 2.960 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 2.988 0.006 4.228
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 2.991 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 1.233 2.992 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.949 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 2.994 0.007 4.243
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 1.237 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 2.968 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 2.978 0.005 4.212
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 2.963 0.006 4.207
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 1.241 2.982 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.973 0.006 4.218
95 1.233 2.990 0.005 4.229
96 1.243 2.987 0.010 4.241
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.965 0.010 4.216
101 1.250 2.934 0.015 4.200
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 0.153
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 0.157
115 0.151 0.006 0.000 0.157
116 0.155 0.006 0.000 0.161
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.14 239.35 16.13 363.62
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1041.500
User time (sec): 860.640
System time (sec): 180.861
Elapsed time (sec): 1042.720
Maximum memory used (kb): 940948.
Average memory used (kb): N/A
Minor page faults: 282916
Major page faults: 0
Voluntary context switches: 22165