iterations/neb0_image02_iter56_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 14:58:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.345 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 0.334 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 0.348 0.837 0.540- 51 1.62 57 1.62 55 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 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 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 0.655 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 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.572 0.510 0.693- 92 1.63 100 1.64 95 1.64 94 1.65
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 0.361 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 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.567- 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 0.377 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 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.858 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 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 0.925 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 0.097 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 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.718 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 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.575 0.645- 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- 31 1.65 10 1.66
95 0.571 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.634- 114 0.97 10 1.63
100 0.622 0.545 0.758- 115 0.97 31 1.64
101 0.382 0.681 0.796- 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 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.150 0.269 0.676- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.720 0.537 0.766- 100 0.97
116 0.471 0.632 0.800- 101 0.99
117 0.370 0.680 0.755- 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
0.301384460 0.087271500 0.608211250
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345588330 0.344893360 0.536211560
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334415550 0.589002800 0.619137600
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347585710 0.836746540 0.539512060
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814533140 0.121760980 0.616699660
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839241470 0.353420250 0.535882720
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819796590 0.654919980 0.649504940
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842574780 0.856157650 0.544461160
0.966003930 0.386400540 0.651076610
0.543103990 0.213555360 0.647563920
0.571569260 0.510282670 0.693437870
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298518020 0.185734470 0.551616290
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360597710 0.435182740 0.594888160
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199141790 0.407228050 0.513263640
0.267386660 0.070075480 0.356091680
0.150287340 0.069822200 0.637050150
0.014060210 0.144516440 0.335923740
0.895942050 0.230565300 0.658784630
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386579420 0.688983830 0.567021580
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376564120 0.944780090 0.591015890
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188333140 0.858413150 0.519204260
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921812330 0.536118440 0.679725830
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785906870 0.201404530 0.556180720
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925122730 0.427954540 0.585738010
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706443720 0.435562210 0.514281900
0.758857240 0.097326340 0.359627710
0.667687410 0.096630760 0.649995210
0.508313220 0.185781620 0.337721450
0.393130040 0.150166720 0.661245560
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844682110 0.718421560 0.584888370
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887903730 0.978950220 0.593499560
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693842980 0.906029650 0.519122250
0.776272950 0.621851440 0.359577360
0.672975660 0.575059150 0.645114110
0.520238550 0.681272050 0.334016810
0.423168170 0.585530140 0.679592850
0.571339950 0.342699110 0.689216850
0.539449950 0.260824260 0.579850980
0.827253440 0.775525660 0.697955140
0.122227690 0.365719040 0.673401350
0.181228030 0.646587390 0.633540160
0.622097440 0.544618500 0.758472230
0.382364530 0.680663680 0.795721280
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
0.616289970 0.224211020 0.557293670
0.079942270 0.012363950 0.619334060
0.768091200 0.855291080 0.694602160
0.150404560 0.269403850 0.675659280
0.130808800 0.609232780 0.665860780
0.720017800 0.536565330 0.765760620
0.470995200 0.631717950 0.799644850
0.369610450 0.680081550 0.754731720
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
0.30138446 0.08727150 0.60821125
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34558833 0.34489336 0.53621156
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33441555 0.58900280 0.61913760
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34758571 0.83674654 0.53951206
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81453314 0.12176098 0.61669966
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83924147 0.35342025 0.53588272
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81979659 0.65491998 0.64950494
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84257478 0.85615765 0.54446116
0.96600393 0.38640054 0.65107661
0.54310399 0.21355536 0.64756392
0.57156926 0.51028267 0.69343787
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29851802 0.18573447 0.55161629
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36059771 0.43518274 0.59488816
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19914179 0.40722805 0.51326364
0.26738666 0.07007548 0.35609168
0.15028734 0.06982220 0.63705015
0.01406021 0.14451644 0.33592374
0.89594205 0.23056530 0.65878463
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38657942 0.68898383 0.56702158
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37656412 0.94478009 0.59101589
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18833314 0.85841315 0.51920426
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92181233 0.53611844 0.67972583
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78590687 0.20140453 0.55618072
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92512273 0.42795454 0.58573801
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70644372 0.43556221 0.51428190
0.75885724 0.09732634 0.35962771
0.66768741 0.09663076 0.64999521
0.50831322 0.18578162 0.33772145
0.39313004 0.15016672 0.66124556
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84468211 0.71842156 0.58488837
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88790373 0.97895022 0.59349956
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69384298 0.90602965 0.51912225
0.77627295 0.62185144 0.35957736
0.67297566 0.57505915 0.64511411
0.52023855 0.68127205 0.33401681
0.42316817 0.58553014 0.67959285
0.57133995 0.34269911 0.68921685
0.53944995 0.26082426 0.57985098
0.82725344 0.77552566 0.69795514
0.12222769 0.36571904 0.67340135
0.18122803 0.64658739 0.63354016
0.62209744 0.54461850 0.75847223
0.38236453 0.68066368 0.79572128
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
0.61628997 0.22421102 0.55729367
0.07994227 0.01236395 0.61933406
0.76809120 0.85529108 0.69460216
0.15040456 0.26940385 0.67565928
0.13080880 0.60923278 0.66586078
0.72001780 0.53656533 0.76576062
0.47099520 0.63171795 0.79964485
0.36961045 0.68008155 0.75473172
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93678662 0.85040142 14.24897854
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36752328 3.36075127 12.56219284
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25865213 5.73943176 14.50495757
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38698639 8.15352604 12.63951590
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93707157 1.18647795 14.44784229
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17783744 3.44384001 12.55448888
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98836031 6.38174986 15.21639389
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21031828 8.34267411 12.75546183
9.41305142 3.76521051 15.25321447
5.29217907 2.08095177 15.17092030
5.56955377 4.97235763 16.24564052
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90885511 1.80985611 12.92308992
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51377948 4.24055988 13.93684945
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94050133 3.96816043 12.02457631
2.60550118 0.68283790 8.34240193
1.46444793 0.68036986 14.92460706
0.13700719 1.40821444 7.86991389
8.73034604 2.24670206 15.43379550
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76695357 6.71367891 13.28400013
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66936129 9.20623953 13.84613115
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83517838 8.36465243 12.16375126
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98243432 5.22410964 15.92439923
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65812803 1.96255019 13.03002393
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01469192 4.17012598 13.72248266
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88381367 4.24425755 12.04843178
7.39454778 0.94837900 8.42524291
6.50615978 0.94160105 15.22787978
4.95316668 1.81031556 7.91203006
3.83078491 1.46327257 15.49144938
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23085278 7.00052958 13.70257757
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65201807 9.53920421 13.90431777
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76102803 8.82864284 12.16182995
7.56425203 6.05951942 8.42406333
6.55769018 5.60356038 15.11352693
5.06937091 6.63853286 7.82523894
4.12348606 5.70559305 15.92128382
5.56731930 3.33936979 16.14675181
5.25657294 2.54155505 13.58456321
8.06102224 7.55697020 16.35146967
1.19102572 3.56368336 15.77623134
1.76594392 6.30055444 14.84237614
6.06191653 5.30693694 17.76924469
3.72588234 6.63260471 18.64190352
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
6.00532668 2.18478393 13.05609777
0.77898306 0.12047829 14.50956017
7.48452644 8.33422998 16.27291713
1.46559016 2.62515732 15.82912940
1.27464281 5.93655916 15.59957328
7.01608385 5.22846428 17.93999476
4.58952795 6.15566185 18.73382366
3.60160250 6.62693225 17.68161322
--------------------------------------------------------------------------------------------------------
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) : 0.4233648E+04 (-0.2386536E+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 = 46026.65681315
-Hartree energ DENC = -76131.40025448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95879439
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00911949
eigenvalues EBANDS = -1934.63633803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.64805092 eV
energy without entropy = 4233.63893143 energy(sigma->0) = 4233.64501109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664091E+04 (-0.4562821E+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 = 46026.65681315
-Hartree energ DENC = -76131.40025448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95879439
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02213587
eigenvalues EBANDS = -6598.74047605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.44307072 eV
energy without entropy = -430.46520659 energy(sigma->0) = -430.45044934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129042E+03 (-0.5106969E+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 = 46026.65681315
-Hartree energ DENC = -76131.40025448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95879439
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194326
eigenvalues EBANDS = -7111.63447512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.34726241 eV
energy without entropy = -943.35920566 energy(sigma->0) = -943.35124349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219781E+02 (-0.1215259E+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 = 46026.65681315
-Hartree energ DENC = -76131.40025448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95879439
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189095
eigenvalues EBANDS = -7123.83222810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54506769 eV
energy without entropy = -955.55695864 energy(sigma->0) = -955.54903134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4008309E+00 (-0.4002957E+00)
number of electron 559.9999785 magnetization
augmentation part 51.8852121 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01
rms(prec ) = 0.84359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -76131.40025448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95879439
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187946
eigenvalues EBANDS = -7124.23304750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.94589858 eV
energy without entropy = -955.95777804 energy(sigma->0) = -955.94985840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080223E+03 (-0.4706107E+02)
number of electron 559.9999824 magnetization
augmentation part 42.2452845 magnetization
Broyden mixing:
rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77434.89736950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90324166
PAW double counting = 45915.82165606 -45519.18662150
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.95005741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.92357072 eV
energy without entropy = -847.93516654 energy(sigma->0) = -847.92743599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4639184E+00 (-0.1441797E+01)
number of electron 559.9999825 magnetization
augmentation part 41.5660367 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77642.29485403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06354042
PAW double counting = 65587.98921027 -65191.02733659
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.57579233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.45965228 eV
energy without entropy = -847.47124812 energy(sigma->0) = -847.46351756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3353670E+00 (-0.9585316E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7785998 magnetization
Broyden mixing:
rms(total) = 0.59274E+00 rms(broyden)= 0.59273E+00
rms(prec ) = 0.61001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0866 1.0866 2.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77738.34382822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03037682
PAW double counting = 75636.20818138 -75239.30624383
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.09835137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12428524 eV
energy without entropy = -847.13588109 energy(sigma->0) = -847.12815052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4699115E-01 (-0.4082569E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7043488 magnetization
Broyden mixing:
rms(total) = 0.85469E-01 rms(broyden)= 0.85424E-01
rms(prec ) = 0.96052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
2.5213 1.0377 1.0377 1.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77861.45020347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93532842
PAW double counting = 83474.05049356 -83077.72191592
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.27657668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07729410 eV
energy without entropy = -847.08888994 energy(sigma->0) = -847.08115938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6983697E-02 (-0.7304664E-02)
number of electron 559.9999824 magnetization
augmentation part 41.6608368 magnetization
Broyden mixing:
rms(total) = 0.59419E-01 rms(broyden)= 0.59389E-01
rms(prec ) = 0.67628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.5535 1.6579 1.0271 1.0271 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77884.28505047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48955237
PAW double counting = 83039.22681265 -82642.86203948
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.03913285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08427779 eV
energy without entropy = -847.09587364 energy(sigma->0) = -847.08814308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7852332E-04 (-0.6660665E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6744161 magnetization
Broyden mixing:
rms(total) = 0.33870E-01 rms(broyden)= 0.33867E-01
rms(prec ) = 0.42696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.5025 2.2450 1.0330 1.0330 1.0112 1.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77894.62271462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59049252
PAW double counting = 82830.29900521 -82433.85341381
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.88330560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08435632 eV
energy without entropy = -847.09595216 energy(sigma->0) = -847.08822160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1560679E-02 (-0.7031527E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6747582 magnetization
Broyden mixing:
rms(total) = 0.11857E-01 rms(broyden)= 0.11845E-01
rms(prec ) = 0.20946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.9492 2.5213 1.1465 1.1465 0.9021 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77911.29829887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73180696
PAW double counting = 82508.40240522 -82111.89075662
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.41665367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08591700 eV
energy without entropy = -847.09751284 energy(sigma->0) = -847.08978228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3566400E-02 (-0.4454129E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6799889 magnetization
Broyden mixing:
rms(total) = 0.13521E-01 rms(broyden)= 0.13516E-01
rms(prec ) = 0.17645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
3.1307 2.5421 1.1408 1.1408 1.1479 1.1479 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77923.69167096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80088134
PAW double counting = 82408.93301052 -82012.37195978
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.14532451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08948339 eV
energy without entropy = -847.10107924 energy(sigma->0) = -847.09334868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4242100E-02 (-0.2959280E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6797008 magnetization
Broyden mixing:
rms(total) = 0.94112E-02 rms(broyden)= 0.94026E-02
rms(prec ) = 0.12245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
3.4583 2.4607 2.1396 1.1359 1.1359 0.9014 1.0324 1.0169 1.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77930.91502336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82538373
PAW double counting = 82458.12881923 -82061.56666545
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.95181964
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09372549 eV
energy without entropy = -847.10532134 energy(sigma->0) = -847.09759078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4776529E-02 (-0.1162840E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6772825 magnetization
Broyden mixing:
rms(total) = 0.34536E-02 rms(broyden)= 0.34473E-02
rms(prec ) = 0.53879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
4.7974 2.7594 2.4931 1.0901 1.0901 1.0759 1.0759 0.9054 0.9054 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77938.91968237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85988672
PAW double counting = 82552.86382473 -82156.31063922
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.97747188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09850202 eV
energy without entropy = -847.11009787 energy(sigma->0) = -847.10236731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2396311E-02 (-0.4215601E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6761557 magnetization
Broyden mixing:
rms(total) = 0.37150E-02 rms(broyden)= 0.37137E-02
rms(prec ) = 0.43896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
5.3303 2.8280 2.4707 1.0351 1.0351 1.2178 1.0210 1.0210 1.1149 0.9449
0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77943.21996587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86442757
PAW double counting = 82573.00937392 -82176.46000117
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.68031278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10089833 eV
energy without entropy = -847.11249418 energy(sigma->0) = -847.10476362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1082184E-02 (-0.2101834E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6762743 magnetization
Broyden mixing:
rms(total) = 0.25166E-02 rms(broyden)= 0.25148E-02
rms(prec ) = 0.29890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
5.6339 2.8191 2.4618 1.2716 1.2716 1.0050 1.0050 1.3025 1.0549 1.0549
0.8515 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77944.33699150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85899241
PAW double counting = 82556.91547875 -82160.36673541
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.55830475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10198052 eV
energy without entropy = -847.11357637 energy(sigma->0) = -847.10584580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.7070133E-03 (-0.3075928E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6765878 magnetization
Broyden mixing:
rms(total) = 0.13309E-02 rms(broyden)= 0.13307E-02
rms(prec ) = 0.17134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8585
6.8010 3.1923 2.4986 2.4986 0.9713 0.9713 1.1787 1.1787 0.8713 1.0262
1.0262 0.9732 0.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77945.00832859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85574313
PAW double counting = 82546.71249384 -82150.16414936
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.88402655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10268753 eV
energy without entropy = -847.11428338 energy(sigma->0) = -847.10655281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5651321E-03 (-0.3873527E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6768767 magnetization
Broyden mixing:
rms(total) = 0.70123E-03 rms(broyden)= 0.70054E-03
rms(prec ) = 0.85968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8564
7.0647 3.4128 2.6106 2.4833 0.9907 0.9907 1.2311 1.2311 1.0257 1.0257
0.8676 0.8676 1.0940 1.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77945.72884791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85326501
PAW double counting = 82539.87413126 -82143.32659865
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.16078238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10325266 eV
energy without entropy = -847.11484851 energy(sigma->0) = -847.10711795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1065130E-03 (-0.3036126E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6766190 magnetization
Broyden mixing:
rms(total) = 0.63315E-03 rms(broyden)= 0.63204E-03
rms(prec ) = 0.71218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
7.3108 3.5552 2.8114 2.4797 1.2554 1.2554 0.9872 0.9872 1.1738 1.0832
0.9186 0.9186 0.9670 0.8084 0.7520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77945.89354550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85594958
PAW double counting = 82541.31308052 -82144.76542533
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.99899844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10335918 eV
energy without entropy = -847.11495503 energy(sigma->0) = -847.10722446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3704373E-04 (-0.3411032E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6767580 magnetization
Broyden mixing:
rms(total) = 0.56661E-03 rms(broyden)= 0.56657E-03
rms(prec ) = 0.61485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
7.3788 3.7450 2.8169 2.4515 1.6667 1.2274 1.2274 1.0542 1.0542 0.8608
0.8831 0.8831 0.9674 0.9674 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77945.94984089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85577673
PAW double counting = 82540.56449052 -82144.01574877
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.94365380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10339622 eV
energy without entropy = -847.11499207 energy(sigma->0) = -847.10726150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2014373E-04 (-0.1972844E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6767994 magnetization
Broyden mixing:
rms(total) = 0.26423E-03 rms(broyden)= 0.26413E-03
rms(prec ) = 0.30012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
7.8094 4.6949 2.9440 2.4970 2.2472 0.9954 0.9954 1.2112 1.2112 0.9854
0.9854 1.0169 1.0169 1.0621 1.0079 0.8547 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77945.99787414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85628308
PAW double counting = 82542.81909877 -82146.26980571
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.89669837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10341636 eV
energy without entropy = -847.11501221 energy(sigma->0) = -847.10728165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8838768E-05 (-0.1599516E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6767994 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46026.65681315
-Hartree energ DENC = -77946.06629995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85712243
PAW double counting = 82543.42591889 -82146.87637368
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.82937288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10342520 eV
energy without entropy = -847.11502105 energy(sigma->0) = -847.10729049
--------------------------------------------------------------------------------------------------------
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 -90.3298 2 -90.3102 3 -90.2471 4 -89.9520 5 -90.0846
6 -90.2245 7 -90.4385 8 -90.1863 9 -90.2489 10 -90.2347
11 -89.9231 12 -90.4622 13 -90.2112 14 -90.3858 15 -90.4734
16 -90.2923 17 -91.2175 18 -89.9671 19 -90.4209 20 -90.1963
21 -90.5017 22 -90.2576 23 -90.1794 24 -90.6967 25 -89.9448
26 -90.6077 27 -90.1894 28 -91.2254 29 -90.8238 30 -90.6794
31 -90.5525 32 -75.4359 33 -76.3529 34 -76.1585 35 -76.0125
36 -76.4506 37 -76.1406 38 -76.1491 39 -75.9579 40 -76.0622
41 -76.2653 42 -76.0705 43 -75.7241 44 -76.2098 45 -76.3351
46 -76.2125 47 -76.7803 48 -75.4651 49 -75.9870 50 -76.1077
51 -76.2140 52 -76.4156 53 -76.2008 54 -76.1660 55 -76.2131
56 -76.0490 57 -76.3605 58 -76.0496 59 -76.3605 60 -76.1276
61 -76.0780 62 -76.5586 63 -75.4664 64 -76.5329 65 -76.1407
66 -76.9704 67 -76.5046 68 -76.4502 69 -76.1233 70 -76.6389
71 -76.0728 72 -76.3954 73 -76.0577 74 -76.5807 75 -76.2877
76 -76.8067 77 -76.3033 78 -76.4063 79 -75.4927 80 -76.1301
81 -76.0935 82 -76.5659 83 -76.4853 84 -76.2635 85 -76.1674
86 -76.9809 87 -76.0476 88 -76.5578 89 -76.0393 90 -76.5175
91 -76.1908 92 -76.3434 93 -76.2000 94 -76.3003 95 -76.6311
96 -76.5833 97 -76.3415 98 -76.4108 99 -76.0561 100 -76.5082
101 -74.5434 102 -38.9237 103 -40.6585 104 -38.9590 105 -40.6079
106 -38.9394 107 -40.7090 108 -38.9677 109 -40.6859 110 -40.5027
111 -40.3378 112 -40.6015 113 -40.2888 114 -40.1530 115 -40.7447
116 -38.3445 117 -38.6625
E-fermi : -1.0856 XC(G=0): -6.1455 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.3050 2.00000
251 -3.2726 2.00000
252 -3.2496 2.00000
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254 -3.2054 2.00000
255 -3.1938 2.00000
256 -3.1747 2.00000
257 -3.1487 2.00000
258 -3.1264 2.00000
259 -3.0982 2.00000
260 -3.0954 2.00000
261 -3.0856 2.00000
262 -3.0625 2.00000
263 -3.0376 2.00000
264 -3.0119 2.00000
265 -3.0004 2.00000
266 -2.9765 2.00000
267 -2.9704 2.00000
268 -2.9446 2.00000
269 -2.8795 2.00000
270 -2.8512 2.00000
271 -2.8150 2.00000
272 -2.7499 2.00000
273 -2.7207 2.00000
274 -2.6982 2.00000
275 -2.6630 2.00000
276 -2.5590 2.00000
277 -2.5019 2.00000
278 -2.4682 2.00000
279 -2.4238 2.00000
280 -1.2540 1.99997
281 2.5305 -0.00000
282 3.1347 -0.00000
283 3.6191 -0.00000
284 4.0278 -0.00000
285 4.3451 0.00000
286 4.4698 0.00000
287 4.5015 0.00000
288 4.5589 0.00000
289 4.6106 0.00000
290 4.8352 0.00000
291 4.8365 0.00000
292 5.1241 0.00000
293 5.1524 0.00000
294 5.1845 0.00000
295 5.2335 0.00000
296 5.2817 0.00000
297 5.3441 0.00000
298 5.3858 0.00000
299 5.4576 0.00000
300 5.4892 0.00000
301 5.6002 0.00000
302 5.6301 0.00000
303 5.7130 0.00000
304 5.7217 0.00000
305 5.8487 0.00000
306 5.9029 0.00000
307 5.9826 0.00000
308 6.0109 0.00000
309 6.0819 0.00000
310 6.1250 0.00000
311 6.1901 0.00000
312 6.2164 0.00000
313 6.2397 0.00000
314 6.2556 0.00000
315 6.3217 0.00000
316 6.3454 0.00000
317 6.3562 0.00000
318 6.4061 0.00000
319 6.4463 0.00000
320 6.5086 0.00000
321 6.5418 0.00000
322 6.5542 0.00000
323 6.5755 0.00000
324 6.5957 0.00000
325 6.6254 0.00000
326 6.6531 0.00000
327 6.6695 0.00000
328 6.7354 0.00000
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330 6.7968 0.00000
331 6.8151 0.00000
332 6.8395 0.00000
333 6.8427 0.00000
334 6.8764 0.00000
335 6.8883 0.00000
336 6.9252 0.00000
337 6.9797 0.00000
338 7.0220 0.00000
339 7.0359 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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2 -21.9686 2.00000
3 -21.8197 2.00000
4 -21.7455 2.00000
5 -21.7080 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -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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0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -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 57669.63648 57610.20354-69253.37163 -92.89289 444.55746 -181.40236
Hartree 67600.51009 67300.45863-56954.78269 -7.50087 472.33502 -118.27535
E(xc) -2610.96123 -2609.51268 -2611.12990 0.56473 -0.12566 -0.41568
Local ************************118304.22836 105.59964 -936.37987 267.62741
n-local -800.24880 -794.92610 -780.91073 -10.77020 -4.55835 0.29467
augment 335.30468 332.05365 329.76872 0.93741 1.65780 1.97269
Kinetic 10530.20457 10478.21448 10442.30138 12.29967 25.14288 27.97462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6093982 -24.3707202 -40.2993000 8.2374876 2.6292825 -2.2239947
in kB -13.4032634 -17.5528074 -29.0252338 5.9329816 1.8937187 -1.6018136
external PRESSURE = -19.9937682 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
-----------------------------------------------------------------------------------------------
0.477E+01 0.112E+02 0.735E+02 -.428E+01 -.103E+02 -.734E+02 -.458E+00 -.765E+00 -.246E-01 -.341E-04 -.116E-03 -.243E-03
0.237E+01 0.782E+01 0.231E+03 -.253E+01 -.762E+01 -.231E+03 0.819E-01 -.257E+00 -.300E+00 -.106E-04 -.455E-04 0.185E-03
0.460E+02 0.563E+02 -.458E+03 -.459E+02 -.574E+02 0.457E+03 -.165E+00 0.111E+01 0.324E+00 0.401E-04 -.272E-03 0.403E-03
0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.500E-04 -.389E-04 0.128E-03
0.175E+02 -.423E+00 -.775E+02 -.147E+02 0.178E+01 0.780E+02 -.283E+01 -.817E+00 -.111E+01 -.956E-04 -.510E-04 -.451E-03
0.816E+01 0.280E+00 0.375E+03 -.798E+01 -.965E-01 -.376E+03 -.184E+00 -.167E+00 0.295E+00 -.464E-04 -.512E-04 0.391E-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 0.114E-04 -.250E-04 -.270E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.198E-05 -.605E-04 -.266E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.160E-04 -.467E-05 -.580E-06
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.484E-05 0.657E-04 -.120E-03
-.346E+02 0.367E+02 -.265E+02 0.405E+02 -.395E+02 0.221E+02 -.585E+01 0.276E+01 0.437E+01 -.418E-05 -.473E-04 0.103E-04
0.449E+02 0.547E+02 -.974E+02 -.508E+02 -.594E+02 0.941E+02 0.581E+01 0.466E+01 0.325E+01 -.217E-04 -.114E-03 0.570E-04
0.458E+02 -.771E+02 -.147E+03 -.507E+02 0.838E+02 0.146E+03 0.486E+01 -.675E+01 0.406E+00 -.101E-03 -.145E-04 0.143E-03
-.250E+02 0.750E+02 -.164E+03 0.274E+02 -.828E+02 0.164E+03 -.246E+01 0.775E+01 -.558E+00 0.491E-04 -.471E-04 0.269E-03
0.344E+02 0.122E+01 -.199E+03 -.387E+02 -.418E+01 0.206E+03 0.436E+01 0.295E+01 -.642E+01 -.118E-04 0.411E-04 0.362E-03
-.901E+02 0.640E+01 -.162E+03 0.982E+02 -.692E+01 0.164E+03 -.810E+01 0.577E+00 -.171E+01 -.465E-04 0.737E-04 0.147E-03
-.521E+02 0.220E+02 -.131E+03 0.583E+02 -.254E+02 0.132E+03 -.678E+01 0.371E+01 -.929E+00 -.165E-03 0.858E-04 0.134E-03
0.315E+02 -.253E+02 -.591E+02 -.329E+02 0.254E+02 0.505E+02 0.127E+01 -.476E-01 0.833E+01 -.714E-04 0.752E-04 0.305E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.223E+02 0.102E+03 0.981E-12 0.103E-12 0.190E-11 0.134E+03 0.224E+02 -.102E+03 -.637E-03 0.853E-03 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.031068 0.092586 0.042706
3.64319 1.18663 7.19093 -0.078121 -0.052785 -0.089179
2.93679 0.85040 14.24898 -0.002143 0.000022 -0.000189
0.98016 3.85214 3.50165 -0.002521 -0.024105 -0.039355
0.91191 3.70066 10.83196 -0.013493 0.540717 -0.558351
3.42637 3.59238 5.35134 -0.006206 0.015575 -0.092811
3.36752 3.36075 12.56219 -0.065191 -0.033786 0.007542
1.25716 6.12920 8.94385 -0.105965 -0.200860 0.232107
3.70061 6.06168 7.17946 -0.044722 -0.001272 0.033842
3.25865 5.73943 14.50496 0.057610 -0.061934 0.013368
1.10768 8.70983 3.42919 -0.002177 -0.006852 -0.050434
0.86185 8.51466 10.85531 0.483872 -0.310942 -0.000476
3.50580 8.47334 5.34819 -0.025795 -0.028689 -0.096052
3.38699 8.15353 12.63952 -0.046021 0.087726 -0.009365
6.08976 1.66641 9.05526 0.028749 -0.051262 -0.238421
8.47391 0.94253 7.21552 0.070801 -0.038899 -0.125749
7.93707 1.18648 14.44784 0.004718 0.014159 0.049630
5.81565 3.57445 3.47499 0.049666 -0.007595 -0.024250
5.84833 4.11701 10.79491 -0.267152 0.865729 -0.217303
8.25403 3.36542 5.37144 0.011917 0.064854 -0.099881
8.17784 3.44384 12.55449 0.017588 0.004248 0.014638
6.16166 6.59339 9.01815 -0.055050 -0.086089 0.092079
8.53625 5.87040 7.14229 0.066954 0.021866 0.012412
7.98836 6.38175 15.21639 -0.008892 -0.035770 -0.015934
5.88685 8.45173 3.45303 0.041054 0.001513 -0.012261
5.75108 8.99104 10.84739 0.392729 -0.651478 0.590181
8.35242 8.26439 5.29994 0.009303 0.011352 -0.122972
8.21032 8.34267 12.75546 0.029746 0.015588 -0.013412
9.41305 3.76521 15.25321 0.013076 -0.047768 -0.007571
5.29218 2.08095 15.17092 0.043847 -0.003689 -0.046596
5.56955 4.97236 16.24564 -0.454233 0.175982 -0.281005
0.69799 0.14651 2.41642 -0.012608 -0.017228 0.024475
0.79461 0.27824 10.26788 -0.096133 -0.035107 0.024813
2.93808 2.34424 6.28344 0.006502 0.003983 0.041180
2.90886 1.80986 12.92309 -0.027602 0.039471 -0.039229
1.50512 2.61629 2.51596 0.002398 0.039149 0.014780
1.52236 2.69321 9.71735 -0.029028 -0.170899 -0.065334
4.07524 4.76882 6.27120 0.021943 -0.068494 -0.003545
3.51378 4.24056 13.93685 -0.033674 0.058740 -0.026769
4.53334 3.00847 4.30796 0.030812 -0.021616 0.015828
4.37021 3.65170 11.25589 -0.467002 -0.660195 1.160484
2.17067 4.24195 4.54961 -0.036055 0.019886 0.024164
1.94050 3.96816 12.02458 0.024481 -0.003095 -0.006513
2.60550 0.68284 8.34240 0.018729 -0.005040 -0.006708
1.46445 0.68037 14.92461 0.011387 -0.003766 0.002557
0.13701 1.40821 7.86991 -0.030919 0.023652 -0.011608
8.73035 2.24670 15.43380 -0.010632 0.006551 -0.014057
0.49536 5.06854 2.56549 -0.006040 -0.018739 0.027590
0.69133 5.13438 10.09884 -0.291410 0.164642 -0.476373
3.00486 7.23003 6.27931 -0.012231 0.048462 -0.003660
3.76695 6.71368 13.28400 -0.058897 -0.052756 -0.030915
1.61609 7.42942 2.49391 0.004080 0.005647 0.026682
1.40408 7.58213 9.65039 -0.056924 0.124467 -0.021475
4.11017 9.66701 6.28089 0.020528 -0.021088 0.030274
3.66936 9.20624 13.84613 -0.025164 -0.004771 -0.027198
4.64460 7.88531 4.34328 0.011108 0.003759 0.037796
4.28641 8.47814 11.32577 0.176981 -0.087455 0.008427
2.27596 9.10900 4.49739 -0.010897 0.024670 0.039723
1.83518 8.36465 12.16375 0.022305 -0.021516 0.027348
2.70045 5.62431 8.39224 0.068275 0.016844 -0.067694
0.28041 6.25708 7.65577 -0.017901 0.059535 -0.081679
8.98243 5.22411 15.92440 -0.012815 -0.053646 0.015479
5.43753 9.62382 2.44379 0.011081 -0.012494 0.017676
5.60880 0.78033 10.33861 0.069220 -0.059692 0.257455
7.96584 1.89758 6.00423 -0.025373 0.020764 0.046851
7.65813 1.96255 13.03002 0.003001 0.018785 -0.008763
6.33914 2.30596 2.53196 -0.011657 0.025437 0.010670
6.42018 3.16217 9.60558 0.083921 -0.051778 0.206963
8.56655 4.33340 6.63840 -0.012307 -0.087618 -0.028296
9.01469 4.17013 13.72248 0.025098 0.005071 0.005880
9.50238 3.20729 4.35038 0.047859 -0.033535 0.007853
9.22310 3.17975 11.40751 1.104511 -0.321282 -1.746739
6.98005 3.94776 4.55312 -0.040543 0.011576 0.019445
6.88381 4.24426 12.04843 0.007363 0.000836 0.008817
7.39455 0.94838 8.42524 -0.094807 0.026093 0.089550
6.50616 0.94160 15.22788 0.055176 -0.026245 -0.020055
4.95317 1.81032 7.91203 0.081182 0.017029 0.098371
3.83078 1.46327 15.49145 -0.069996 0.013762 0.005330
5.40081 4.76328 2.47208 -0.007045 -0.004201 -0.004141
5.72889 5.64051 10.25825 -0.199056 0.059856 -0.329824
8.05086 6.77733 5.88571 -0.033953 0.038943 0.010814
8.23085 7.00053 13.70258 0.021557 0.029363 -0.074855
6.37924 7.16884 2.51406 0.011033 0.019015 0.018621
6.31915 8.09314 9.62248 -0.007592 0.130478 -0.038046
8.66875 9.20291 6.59193 0.011531 -0.018873 0.027836
8.65202 9.53920 13.90432 0.013922 -0.026590 -0.021692
9.59971 8.13111 4.27945 0.059264 -0.028017 0.025676
9.12757 8.07245 11.38136 -0.642939 0.490488 1.578694
7.08244 8.86113 4.48485 -0.049187 0.037942 0.005987
6.76103 8.82864 12.16183 -0.000094 -0.015576 -0.000950
7.56425 6.05952 8.42406 -0.027301 -0.005979 0.004539
6.55769 5.60356 15.11353 0.112000 0.024671 -0.122168
5.06937 6.63853 7.82524 0.015377 0.022185 -0.037985
4.12349 5.70559 15.92128 0.343831 -0.143022 0.117456
5.56732 3.33937 16.14675 0.060054 -0.021356 -0.036200
5.25657 2.54156 13.58456 -0.040613 -0.033285 -0.073841
8.06102 7.55697 16.35147 -0.030436 -0.049402 0.013815
1.19103 3.56368 15.77623 0.015332 -0.002753 -0.001108
1.76594 6.30055 14.84238 0.006313 -0.012575 -0.051283
6.06192 5.30694 17.76924 -0.065666 0.143659 0.071248
3.72588 6.63260 18.64190 0.491224 -0.210910 0.570586
1.00570 1.09031 2.51267 0.003315 -0.016448 -0.014447
1.94674 2.90037 1.69924 0.007552 -0.015704 -0.006526
0.93543 5.96285 2.56643 0.010544 0.011690 -0.012852
2.04724 7.67811 1.65985 0.000383 -0.016833 0.000383
5.77267 0.81621 2.53088 0.002857 -0.015694 -0.028872
6.71537 2.57148 1.67677 0.000172 -0.012459 0.001920
5.77530 5.68547 2.53725 0.013403 0.018732 -0.012292
6.76885 7.42156 1.66092 0.003697 -0.019656 0.002707
6.00533 2.18478 13.05610 0.000911 -0.022279 -0.026580
0.77898 0.12048 14.50956 -0.005286 -0.006786 -0.001481
7.48453 8.33423 16.27292 -0.022958 -0.006649 -0.020711
1.46559 2.62516 15.82913 0.001532 0.006678 -0.003362
1.27464 5.93656 15.59957 0.083464 -0.008219 0.105705
7.01608 5.22846 17.93999 -0.039953 0.061055 0.082321
4.58953 6.15566 18.73382 -0.566907 0.382390 0.018360
3.60160 6.62693 17.68161 -0.142619 0.027227 -0.294245
-----------------------------------------------------------------------------------
total drift: 0.068285 0.090780 0.023027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1034252029 eV
energy without entropy= -847.1150210519 energy(sigma->0) = -847.10729049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.489 2.076
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.511 2.112
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
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 0.945 0.470 2.034
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.958 0.476 2.058
30 0.629 0.980 0.496 2.105
31 0.625 0.969 0.490 2.084
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 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
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 4.201
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 2.987 0.006 4.227
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 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.990 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 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 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 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.966 0.006 4.209
95 1.233 2.993 0.005 4.232
96 1.244 2.987 0.010 4.241
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.964 0.010 4.216
100 1.240 2.967 0.010 4.218
101 1.250 2.933 0.015 4.198
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 0.147 0.006 0.000 0.153
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 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.151 0.005 0.000 0.157
117 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
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): 1064.059
User time (sec): 877.379
System time (sec): 186.681
Elapsed time (sec): 1065.295
Maximum memory used (kb): 940068.
Average memory used (kb): N/A
Minor page faults: 290554
Major page faults: 0
Voluntary context switches: 22765