iterations/neb0_image02_iter42_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 09:40:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.68
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 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 51 1.62 55 1.62 57 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 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 0.819 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.65 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.570 0.511 0.694- 92 1.63 94 1.64 95 1.64 100 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 1.68
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.385 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 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.861 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 0.921 0.536 0.680- 29 1.67 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- 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 0.924 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 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 0.662- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.843 0.718 0.585- 28 1.65 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.577 0.646- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.680- 31 1.64 10 1.67
95 0.569 0.343 0.690- 30 1.62 31 1.64
96 0.540 0.263 0.580- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.645 0.633- 114 0.97 10 1.63
100 0.624 0.540 0.760- 115 0.98 31 1.65
101 0.382 0.680 0.795- 117 0.97 116 0.97
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.128 0.610 0.665- 99 0.97
115 0.723 0.535 0.766- 100 0.98
116 0.468 0.631 0.799- 101 0.97
117 0.367 0.683 0.754- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301768620 0.087223710 0.608315620
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345458180 0.345235020 0.536444240
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334986000 0.588347610 0.619434460
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347168270 0.836937920 0.539606980
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814420890 0.121586250 0.616723460
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839055920 0.352961660 0.535872070
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819385730 0.655512350 0.649701800
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842297490 0.856314290 0.544331640
0.965747420 0.385941720 0.651053350
0.542658030 0.214058380 0.647807250
0.570483290 0.510815040 0.694271500
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299299400 0.185885480 0.551778200
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360658020 0.434914210 0.595109520
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199062500 0.407053110 0.513305960
0.267386660 0.070075480 0.356091680
0.150903500 0.069755520 0.637306890
0.014060210 0.144516440 0.335923740
0.896172670 0.230306250 0.658600340
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.384722670 0.688543420 0.566884810
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376752120 0.944681670 0.591093960
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188168290 0.860685010 0.519402810
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920895700 0.535760190 0.679758560
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785664070 0.200917200 0.556100630
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924406470 0.427979460 0.585801030
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706400490 0.435368720 0.514278600
0.758857240 0.097326340 0.359627710
0.667910900 0.097383320 0.650310680
0.508313220 0.185781620 0.337721450
0.392996680 0.149843970 0.661593750
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.842998650 0.718289470 0.584815260
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887389770 0.978593100 0.593587270
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693661150 0.905907160 0.519071480
0.776272950 0.621851440 0.359577360
0.672001800 0.577181900 0.646339990
0.520238550 0.681272050 0.334016810
0.423782580 0.585413070 0.680386610
0.569420640 0.342876860 0.689761290
0.539840450 0.262869580 0.580252870
0.827695100 0.776567570 0.698234420
0.121670070 0.366072930 0.673617790
0.180891570 0.644774370 0.632604140
0.623913940 0.540368220 0.759760370
0.382216050 0.680433770 0.794824510
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
0.615938070 0.224738000 0.557754030
0.080746630 0.012497030 0.619407170
0.767692400 0.855900740 0.694631570
0.150133580 0.269975420 0.675772260
0.127787830 0.610158220 0.664713140
0.722712250 0.534577020 0.766106010
0.468316480 0.631203710 0.799018580
0.366552440 0.683178780 0.753919100
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
0.30176862 0.08722371 0.60831562
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34545818 0.34523502 0.53644424
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33498600 0.58834761 0.61943446
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34716827 0.83693792 0.53960698
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81442089 0.12158625 0.61672346
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83905592 0.35296166 0.53587207
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81938573 0.65551235 0.64970180
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84229749 0.85631429 0.54433164
0.96574742 0.38594172 0.65105335
0.54265803 0.21405838 0.64780725
0.57048329 0.51081504 0.69427150
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29929940 0.18588548 0.55177820
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36065802 0.43491421 0.59510952
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19906250 0.40705311 0.51330596
0.26738666 0.07007548 0.35609168
0.15090350 0.06975552 0.63730689
0.01406021 0.14451644 0.33592374
0.89617267 0.23030625 0.65860034
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38472267 0.68854342 0.56688481
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37675212 0.94468167 0.59109396
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18816829 0.86068501 0.51940281
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92089570 0.53576019 0.67975856
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78566407 0.20091720 0.55610063
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92440647 0.42797946 0.58580103
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70640049 0.43536872 0.51427860
0.75885724 0.09732634 0.35962771
0.66791090 0.09738332 0.65031068
0.50831322 0.18578162 0.33772145
0.39299668 0.14984397 0.66159375
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84299865 0.71828947 0.58481526
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88738977 0.97859310 0.59358727
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69366115 0.90590716 0.51907148
0.77627295 0.62185144 0.35957736
0.67200180 0.57718190 0.64633999
0.52023855 0.68127205 0.33401681
0.42378258 0.58541307 0.68038661
0.56942064 0.34287686 0.68976129
0.53984045 0.26286958 0.58025287
0.82769510 0.77656757 0.69823442
0.12167007 0.36607293 0.67361779
0.18089157 0.64477437 0.63260414
0.62391394 0.54036822 0.75976037
0.38221605 0.68043377 0.79482451
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
0.61593807 0.22473800 0.55775403
0.08074663 0.01249703 0.61940717
0.76769240 0.85590074 0.69463157
0.15013358 0.26997542 0.67577226
0.12778783 0.61015822 0.66471314
0.72271225 0.53457702 0.76610601
0.46831648 0.63120371 0.79901858
0.36655244 0.68317878 0.75391910
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94053000 0.84993574 14.25142368
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36625505 3.36408051 12.56764399
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26421078 5.73304738 14.51191231
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38291872 8.15539091 12.64173965
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93597777 1.18477533 14.44839987
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17602938 3.43937136 12.55423938
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98435676 6.38752210 15.22100587
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20761628 8.34420046 12.75242748
9.41055190 3.76073962 15.25266955
5.28783349 2.08585335 15.17662095
5.55897173 4.97754521 16.26517054
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91646913 1.81132760 12.92688310
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51436716 4.23794323 13.94203540
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93972870 3.96645576 12.02556777
2.60550118 0.68283790 8.34240193
1.47045199 0.67972011 14.93062188
0.13700719 1.40821444 7.86991389
8.73259327 2.24417780 15.42947801
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.74886081 6.70938742 13.28079593
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67119322 9.20528049 13.84796014
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83357203 8.38679016 12.16840282
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97350239 5.22061873 15.92516602
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65576211 1.95780149 13.02814761
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00771245 4.17036881 13.72395907
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88339242 4.24237213 12.04835447
7.39454778 0.94837900 8.42524291
6.50833754 0.94893423 15.23527051
4.95316668 1.81031556 7.91203006
3.82948541 1.46012759 15.49960667
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.21444861 6.99924245 13.70086477
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64700988 9.53572432 13.90637261
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75925622 8.82744926 12.16064053
7.56425203 6.05951942 8.42406333
6.54820058 5.62424513 15.14224646
5.06937091 6.63853286 7.82523894
4.12947307 5.70445229 15.93987978
5.54861693 3.34110184 16.15950678
5.26037809 2.56148531 13.59397856
8.06532592 7.56712290 16.35801256
1.18559210 3.56713177 15.78130203
1.76266534 6.28288779 14.82044736
6.07961708 5.26552085 17.79942283
3.72443550 6.63036439 18.62089428
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
6.00189765 2.18991899 13.06688293
0.78682100 0.12177506 14.51127297
7.48064041 8.34017070 16.27360614
1.46294965 2.63072688 15.83177626
1.24520551 5.94557695 15.57268674
7.04233943 5.20908955 17.94808645
4.56342564 6.15065094 18.71915161
3.57180427 6.65711265 17.66257542
--------------------------------------------------------------------------------------------------------
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 1347
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) : 0.4233299E+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 = 45933.27531314
-Hartree energ DENC = -76037.84571399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94405383
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00472433
eigenvalues EBANDS = -1935.13908097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.29921274 eV
energy without entropy = 4233.29448841 energy(sigma->0) = 4233.29763796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663826E+04 (-0.4562789E+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 = 45933.27531314
-Hartree energ DENC = -76037.84571399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94405383
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02147723
eigenvalues EBANDS = -6598.98218956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.52714295 eV
energy without entropy = -430.54862018 energy(sigma->0) = -430.53430203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128420E+03 (-0.5106383E+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 = 45933.27531314
-Hartree energ DENC = -76037.84571399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94405383
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01313089
eigenvalues EBANDS = -7111.81580685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.36910658 eV
energy without entropy = -943.38223747 energy(sigma->0) = -943.37348355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219664E+02 (-0.1215135E+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 = 45933.27531314
-Hartree energ DENC = -76037.84571399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94405383
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01295348
eigenvalues EBANDS = -7124.01226850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56574564 eV
energy without entropy = -955.57869912 energy(sigma->0) = -955.57006347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4005038E+00 (-0.3999594E+00)
number of electron 559.9999720 magnetization
augmentation part 51.8919338 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81193E+01
rms(prec ) = 0.84366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -76037.84571399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94405383
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01290779
eigenvalues EBANDS = -7124.41272663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96624945 eV
energy without entropy = -955.97915725 energy(sigma->0) = -955.97055205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080871E+03 (-0.4708457E+02)
number of electron 559.9999769 magnetization
augmentation part 42.2499312 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77341.36284269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91257178
PAW double counting = 45913.22652389 -45516.60011771
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.05939751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.87918228 eV
energy without entropy = -847.89077810 energy(sigma->0) = -847.88304756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4634133E+00 (-0.1443527E+01)
number of electron 559.9999770 magnetization
augmentation part 41.5702680 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77548.38510565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.07432402
PAW double counting = 65580.83234561 -65183.88106838
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.06034459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.41576902 eV
energy without entropy = -847.42736486 energy(sigma->0) = -847.41963430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3326587E+00 (-0.9604024E-01)
number of electron 559.9999769 magnetization
augmentation part 41.7829356 magnetization
Broyden mixing:
rms(total) = 0.59333E+00 rms(broyden)= 0.59331E+00
rms(prec ) = 0.61055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0863 1.0863 2.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77644.04662780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03864922
PAW double counting = 75617.92780285 -75221.03740579
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.96960881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08311035 eV
energy without entropy = -847.09470619 energy(sigma->0) = -847.08697563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4484913E-01 (-0.4079379E-01)
number of electron 559.9999769 magnetization
augmentation part 41.7086145 magnetization
Broyden mixing:
rms(total) = 0.85569E-01 rms(broyden)= 0.85524E-01
rms(prec ) = 0.95997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.5211 1.0380 1.0380 1.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77766.81122359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94565989
PAW double counting = 83459.98489322 -83063.66859300
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5367.49307771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03826122 eV
energy without entropy = -847.04985707 energy(sigma->0) = -847.04212650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7239181E-02 (-0.7315350E-02)
number of electron 559.9999769 magnetization
augmentation part 41.6648602 magnetization
Broyden mixing:
rms(total) = 0.59450E-01 rms(broyden)= 0.59420E-01
rms(prec ) = 0.67505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.5540 1.6583 1.0265 1.0265 0.6457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77789.64907159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50415652
PAW double counting = 83024.64233156 -82628.29007090
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5345.25692597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04550040 eV
energy without entropy = -847.05709625 energy(sigma->0) = -847.04936568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1781474E-03 (-0.6672979E-03)
number of electron 559.9999769 magnetization
augmentation part 41.6786795 magnetization
Broyden mixing:
rms(total) = 0.34038E-01 rms(broyden)= 0.34035E-01
rms(prec ) = 0.42690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.5057 2.2262 1.0339 1.0339 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77799.77375902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60253021
PAW double counting = 82818.31218096 -82421.87987200
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5335.31083867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04567855 eV
energy without entropy = -847.05727440 energy(sigma->0) = -847.04954383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1673847E-02 (-0.7014272E-03)
number of electron 559.9999769 magnetization
augmentation part 41.6789621 magnetization
Broyden mixing:
rms(total) = 0.11878E-01 rms(broyden)= 0.11866E-01
rms(prec ) = 0.20867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.9390 2.5221 1.1444 1.1444 0.9017 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77816.17167910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74259413
PAW double counting = 82497.76143557 -82101.26446847
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5319.11931450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04735240 eV
energy without entropy = -847.05894824 energy(sigma->0) = -847.05121768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3518640E-02 (-0.4341798E-03)
number of electron 559.9999769 magnetization
augmentation part 41.6842344 magnetization
Broyden mixing:
rms(total) = 0.13493E-01 rms(broyden)= 0.13487E-01
rms(prec ) = 0.17599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
3.1173 2.5426 1.1388 1.1388 1.1440 1.1440 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77828.41333588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81127417
PAW double counting = 82393.81791991 -81997.27121509
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5306.99959412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05087104 eV
energy without entropy = -847.06246688 energy(sigma->0) = -847.05473632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4137141E-02 (-0.2920064E-03)
number of electron 559.9999769 magnetization
augmentation part 41.6840717 magnetization
Broyden mixing:
rms(total) = 0.94385E-02 rms(broyden)= 0.94301E-02
rms(prec ) = 0.12271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
3.4545 2.4707 2.0888 1.1270 1.1270 0.9067 1.0357 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77835.54086870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83591315
PAW double counting = 82441.78403753 -82045.23552565
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.90264449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05500818 eV
energy without entropy = -847.06660403 energy(sigma->0) = -847.05887346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4669124E-02 (-0.1123181E-03)
number of electron 559.9999769 magnetization
augmentation part 41.6816809 magnetization
Broyden mixing:
rms(total) = 0.33903E-02 rms(broyden)= 0.33842E-02
rms(prec ) = 0.53878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7016
4.7531 2.7545 2.4945 1.0859 1.0859 1.0734 1.0734 0.9076 0.9076 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77843.46200665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87104355
PAW double counting = 82533.74824546 -82137.20797792
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5292.01306172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05967730 eV
energy without entropy = -847.07127315 energy(sigma->0) = -847.06354258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2454042E-02 (-0.4383662E-04)
number of electron 559.9999769 magnetization
augmentation part 41.6805524 magnetization
Broyden mixing:
rms(total) = 0.36775E-02 rms(broyden)= 0.36761E-02
rms(prec ) = 0.43561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.3230 2.8279 2.4712 1.0378 1.0378 1.2399 1.0148 1.0148 1.1005 0.8654
0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77847.86833306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87601434
PAW double counting = 82557.44052654 -82160.90437415
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5287.61004500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06213134 eV
energy without entropy = -847.07372719 energy(sigma->0) = -847.06599663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1087770E-02 (-0.2070839E-04)
number of electron 559.9999769 magnetization
augmentation part 41.6805801 magnetization
Broyden mixing:
rms(total) = 0.24988E-02 rms(broyden)= 0.24971E-02
rms(prec ) = 0.29653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
5.6286 2.8196 2.4604 1.3607 1.2233 1.2233 1.0074 1.0074 1.0508 1.0508
0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77849.04380588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87093219
PAW double counting = 82541.20956268 -82144.67434681
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.42964127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06321911 eV
energy without entropy = -847.07481496 energy(sigma->0) = -847.06708440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6754705E-03 (-0.2981738E-05)
number of electron 559.9999769 magnetization
augmentation part 41.6808965 magnetization
Broyden mixing:
rms(total) = 0.13641E-02 rms(broyden)= 0.13639E-02
rms(prec ) = 0.17410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8562
6.7857 3.1733 2.4993 2.4993 0.9737 0.9737 1.1794 1.1794 0.8762 1.0207
1.0207 0.9747 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77849.69761259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86749473
PAW double counting = 82530.96143545 -82134.42651749
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.77277466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06389458 eV
energy without entropy = -847.07549043 energy(sigma->0) = -847.06775987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5636510E-03 (-0.4000002E-05)
number of electron 559.9999769 magnetization
augmentation part 41.6812452 magnetization
Broyden mixing:
rms(total) = 0.69177E-03 rms(broyden)= 0.69102E-03
rms(prec ) = 0.85024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8521
7.0660 3.4078 2.6093 2.4794 0.9910 0.9910 1.2007 1.2007 1.0259 1.0259
1.0971 1.0971 0.8687 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77850.41441617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86478040
PAW double counting = 82524.05148340 -82127.51732804
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.05305781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06445823 eV
energy without entropy = -847.07605408 energy(sigma->0) = -847.06832352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1036074E-03 (-0.3067676E-05)
number of electron 559.9999769 magnetization
augmentation part 41.6809816 magnetization
Broyden mixing:
rms(total) = 0.64983E-03 rms(broyden)= 0.64874E-03
rms(prec ) = 0.72910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
7.3237 3.5721 2.8103 2.4782 1.2443 1.2443 0.9851 0.9851 1.2271 0.9251
0.9251 1.0214 0.9973 0.8317 0.7009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77850.58212584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86754474
PAW double counting = 82525.53070926 -82128.99661405
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.88815593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06456184 eV
energy without entropy = -847.07615769 energy(sigma->0) = -847.06842712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3941829E-04 (-0.3330158E-06)
number of electron 559.9999769 magnetization
augmentation part 41.6811054 magnetization
Broyden mixing:
rms(total) = 0.57619E-03 rms(broyden)= 0.57615E-03
rms(prec ) = 0.62395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
7.4109 3.7877 2.8227 2.4493 1.7782 1.2101 1.2101 0.9711 0.9711 1.0542
1.0542 0.8775 0.8775 0.8598 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77850.64178928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86754913
PAW double counting = 82524.79458779 -82128.25941794
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.82961094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06460126 eV
energy without entropy = -847.07619711 energy(sigma->0) = -847.06846654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2055497E-04 (-0.2113144E-06)
number of electron 559.9999769 magnetization
augmentation part 41.6811453 magnetization
Broyden mixing:
rms(total) = 0.26471E-03 rms(broyden)= 0.26461E-03
rms(prec ) = 0.29880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8989
7.7561 4.6551 2.9411 2.5006 2.2692 0.9910 0.9910 1.1789 1.1789 0.9848
0.9848 1.0260 1.0260 1.0819 1.0104 0.8525 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77850.69162934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86808324
PAW double counting = 82527.15926431 -82130.62349581
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.78092419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06462181 eV
energy without entropy = -847.07621766 energy(sigma->0) = -847.06848710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8199335E-05 (-0.1670538E-06)
number of electron 559.9999769 magnetization
augmentation part 41.6811453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45933.27531314
-Hartree energ DENC = -77850.75156171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86881281
PAW double counting = 82527.67480961 -82131.13880914
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.72196157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06463001 eV
energy without entropy = -847.07622586 energy(sigma->0) = -847.06849530
--------------------------------------------------------------------------------------------------------
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 -90.3310 2 -90.3113 3 -90.2592 4 -89.9515 5 -90.0984
6 -90.2254 7 -90.4600 8 -90.1998 9 -90.2526 10 -90.3058
11 -89.9228 12 -90.4781 13 -90.2124 14 -90.4066 15 -90.4729
16 -90.2937 17 -91.2179 18 -89.9662 19 -90.4135 20 -90.1972
21 -90.5035 22 -90.2595 23 -90.1836 24 -90.6923 25 -89.9441
26 -90.6050 27 -90.1907 28 -91.2330 29 -90.8233 30 -90.6682
31 -90.5323 32 -75.4349 33 -76.3499 34 -76.1596 35 -76.0372
36 -76.4494 37 -76.1455 38 -76.1511 39 -76.0162 40 -76.0621
41 -76.2518 42 -76.0709 43 -75.7473 44 -76.2116 45 -76.3523
46 -76.2138 47 -76.7995 48 -75.4640 49 -76.0006 50 -76.1105
51 -76.2291 52 -76.4147 53 -76.2274 54 -76.1672 55 -76.2367
56 -76.0493 57 -76.3534 58 -76.0501 59 -76.3777 60 -76.1349
61 -76.0863 62 -76.5436 63 -75.4649 64 -76.5318 65 -76.1417
66 -76.9748 67 -76.5027 68 -76.4478 69 -76.1258 70 -76.6354
71 -76.0730 72 -76.4028 73 -76.0578 74 -76.5759 75 -76.2890
76 -76.7989 77 -76.3035 78 -76.4068 79 -75.4909 80 -76.1305
81 -76.0959 82 -76.5578 83 -76.4836 84 -76.2647 85 -76.1692
86 -76.9866 87 -76.0481 88 -76.5822 89 -76.0395 90 -76.5336
91 -76.1943 92 -76.3244 93 -76.2027 94 -76.3866 95 -76.5696
96 -76.5946 97 -76.3154 98 -76.4247 99 -76.0745 100 -76.3999
101 -74.5765 102 -38.9226 103 -40.6569 104 -38.9580 105 -40.6068
106 -38.9377 107 -40.7063 108 -38.9660 109 -40.6836 110 -40.5218
111 -40.3619 112 -40.5557 113 -40.3173 114 -40.1674 115 -40.6157
116 -38.6027 117 -38.6804
E-fermi : -1.1293 XC(G=0): -6.1461 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2048 2.00000
255 -3.1921 2.00000
256 -3.1710 2.00000
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258 -3.1226 2.00000
259 -3.1035 2.00000
260 -3.0896 2.00000
261 -3.0739 2.00000
262 -3.0620 2.00000
263 -3.0391 2.00000
264 -3.0203 2.00000
265 -3.0043 2.00000
266 -2.9783 2.00000
267 -2.9632 2.00000
268 -2.9289 2.00000
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270 -2.8537 2.00000
271 -2.8217 2.00000
272 -2.7636 2.00000
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275 -2.6685 2.00000
276 -2.5580 2.00000
277 -2.5017 2.00000
278 -2.4894 2.00000
279 -2.4233 2.00000
280 -1.2977 2.00003
281 2.5247 -0.00000
282 3.1358 -0.00000
283 3.6207 -0.00000
284 4.0223 -0.00000
285 4.3414 0.00000
286 4.4727 0.00000
287 4.5046 0.00000
288 4.5588 0.00000
289 4.6029 0.00000
290 4.8270 0.00000
291 4.8325 0.00000
292 5.1153 0.00000
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294 5.1851 0.00000
295 5.2327 0.00000
296 5.2823 0.00000
297 5.3336 0.00000
298 5.3879 0.00000
299 5.4570 0.00000
300 5.4864 0.00000
301 5.5973 0.00000
302 5.6159 0.00000
303 5.7077 0.00000
304 5.7242 0.00000
305 5.8489 0.00000
306 5.9039 0.00000
307 5.9710 0.00000
308 6.0047 0.00000
309 6.0747 0.00000
310 6.1138 0.00000
311 6.1896 0.00000
312 6.2166 0.00000
313 6.2393 0.00000
314 6.2429 0.00000
315 6.3219 0.00000
316 6.3450 0.00000
317 6.3534 0.00000
318 6.4082 0.00000
319 6.4418 0.00000
320 6.5100 0.00000
321 6.5364 0.00000
322 6.5496 0.00000
323 6.5798 0.00000
324 6.5896 0.00000
325 6.6199 0.00000
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333 6.8389 0.00000
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335 6.8967 0.00000
336 6.9228 0.00000
337 6.9673 0.00000
338 7.0161 0.00000
339 7.0385 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.018 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57564.84837 57509.91149-69141.67312 -95.25851 436.59398 -171.06815
Hartree 67492.44216 67199.78223-56841.35094 -7.42689 469.02134 -112.94149
E(xc) -2610.99228 -2609.52886 -2611.11437 0.56771 -0.13860 -0.41225
Local ************************118078.30178 107.04733 -925.58544 252.41312
n-local -800.27757 -795.19025 -781.37726 -10.79016 -4.71559 0.48685
augment 335.30722 332.12602 329.81447 0.96396 1.71439 1.93432
Kinetic 10529.95556 10478.82226 10442.13536 12.67808 26.13672 27.25728
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5065831 -24.0948305 -41.6668920 7.7815185 3.0268083 -2.3303117
in kB -12.6089701 -17.3541002 -30.0102305 5.6045736 2.1800334 -1.6783875
external PRESSURE = -19.9911003 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
-----------------------------------------------------------------------------------------------
0.473E+01 0.111E+02 0.733E+02 -.425E+01 -.103E+02 -.733E+02 -.452E+00 -.754E+00 -.259E-01 -.455E-04 -.121E-03 -.240E-03
0.237E+01 0.782E+01 0.231E+03 -.253E+01 -.761E+01 -.231E+03 0.806E-01 -.258E+00 -.301E+00 -.312E-06 -.427E-04 0.179E-03
0.455E+02 0.562E+02 -.457E+03 -.454E+02 -.573E+02 0.456E+03 -.114E+00 0.112E+01 0.209E+00 0.481E-04 -.263E-03 0.457E-03
0.244E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 -.176E-05 0.294E-05 0.113E-03
0.175E+02 -.610E+00 -.776E+02 -.147E+02 0.193E+01 0.781E+02 -.280E+01 -.794E+00 -.108E+01 -.840E-04 -.304E-04 -.399E-03
0.816E+01 0.273E+00 0.375E+03 -.799E+01 -.907E-01 -.375E+03 -.184E+00 -.167E+00 0.297E+00 -.349E-04 -.583E-04 0.390E-03
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0.901E+02 -.465E+02 0.892E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.202E-03 -.354E-03 -.749E-05
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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 -.656E-05 -.659E-04 -.386E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.154E-04 -.445E-04 -.698E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.306E-04 -.383E-04 -.123E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.179E-04 0.755E-04 -.155E-03
-.343E+02 0.377E+02 -.269E+02 0.402E+02 -.406E+02 0.225E+02 -.583E+01 0.288E+01 0.438E+01 0.248E-04 -.623E-04 -.470E-05
0.454E+02 0.547E+02 -.968E+02 -.512E+02 -.594E+02 0.935E+02 0.581E+01 0.466E+01 0.330E+01 -.962E-05 -.103E-03 0.660E-04
0.463E+02 -.763E+02 -.146E+03 -.511E+02 0.829E+02 0.146E+03 0.489E+01 -.665E+01 0.450E+00 -.731E-04 -.452E-04 0.152E-03
-.252E+02 0.752E+02 -.163E+03 0.278E+02 -.830E+02 0.164E+03 -.250E+01 0.779E+01 -.543E+00 0.375E-04 -.127E-04 0.264E-03
0.358E+02 -.117E+01 -.198E+03 -.402E+02 -.159E+01 0.204E+03 0.457E+01 0.272E+01 -.636E+01 0.405E-05 0.595E-04 0.318E-03
-.904E+02 0.475E+01 -.160E+03 0.982E+02 -.508E+01 0.162E+03 -.804E+01 0.399E+00 -.151E+01 -.579E-04 0.695E-04 0.153E-03
-.533E+02 0.240E+02 -.132E+03 0.607E+02 -.281E+02 0.133E+03 -.721E+01 0.409E+01 -.111E+01 -.132E-03 0.705E-04 0.142E-03
0.336E+02 -.285E+02 -.598E+02 -.351E+02 0.288E+02 0.515E+02 0.153E+01 -.345E+00 0.821E+01 -.664E-04 0.728E-04 0.286E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.238E+02 0.102E+03 0.782E-12 -.629E-12 0.171E-12 0.137E+03 0.239E+02 -.102E+03 -.535E-03 0.104E-02 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.027294 0.085868 0.044668
3.64319 1.18663 7.19093 -0.076318 -0.052017 -0.089240
2.94053 0.84994 14.25142 0.014434 0.026954 0.044586
0.98016 3.85214 3.50165 -0.002670 -0.024360 -0.042023
0.91191 3.70066 10.83196 -0.021423 0.527865 -0.563159
3.42637 3.59238 5.35134 -0.006124 0.014194 -0.095398
3.36626 3.36408 12.56764 0.020901 -0.084624 -0.178844
1.25716 6.12920 8.94385 -0.103836 -0.220611 0.215832
3.70061 6.06168 7.17946 -0.039973 -0.001207 0.028670
3.26421 5.73305 14.51191 -0.009683 0.053515 0.073777
1.10768 8.70983 3.42919 -0.002223 -0.006582 -0.053051
0.86185 8.51466 10.85531 0.491136 -0.240815 0.014686
3.50580 8.47334 5.34819 -0.024885 -0.027162 -0.098977
3.38292 8.15539 12.64174 0.020598 0.077253 -0.105957
6.08976 1.66641 9.05526 0.026147 -0.047765 -0.234955
8.47391 0.94253 7.21552 0.070334 -0.037745 -0.126189
7.93598 1.18478 14.44840 -0.033456 0.007267 0.024636
5.81565 3.57445 3.47499 0.049754 -0.007865 -0.027485
5.84833 4.11701 10.79491 -0.281598 0.853662 -0.215035
8.25403 3.36542 5.37144 0.011239 0.063691 -0.102986
8.17603 3.43937 12.55424 0.018980 0.041727 0.010548
6.16166 6.59339 9.01815 -0.057115 -0.085846 0.094988
8.53625 5.87040 7.14229 0.060177 0.019898 0.008105
7.98436 6.38752 15.22101 0.002477 0.010965 0.095617
5.88685 8.45173 3.45303 0.041172 0.001372 -0.015388
5.75108 8.99104 10.84739 0.348104 -0.648874 0.557657
8.35242 8.26439 5.29994 0.008746 0.012677 -0.126100
8.20762 8.34420 12.75243 0.027711 -0.072582 0.089137
9.41055 3.76074 15.25267 -0.063571 0.121030 -0.001168
5.28783 2.08585 15.17662 0.109056 0.012407 0.039906
5.55897 4.97755 16.26517 0.168818 -0.132776 0.074464
0.69799 0.14651 2.41642 -0.012499 -0.017781 0.025505
0.79461 0.27824 10.26788 -0.108977 -0.026799 -0.001539
2.93808 2.34424 6.28344 0.006122 0.003944 0.041847
2.91647 1.81133 12.92688 -0.040997 0.011447 -0.020450
1.50512 2.61629 2.51596 0.002276 0.039369 0.015806
1.52236 2.69321 9.71735 -0.030313 -0.162890 -0.060105
4.07524 4.76882 6.27120 0.021224 -0.067034 -0.001420
3.51437 4.23794 13.94204 -0.008428 0.082588 0.053331
4.53334 3.00847 4.30796 0.029956 -0.021561 0.017353
4.37021 3.65170 11.25589 -0.527074 -0.661389 1.243261
2.17067 4.24195 4.54961 -0.035541 0.020006 0.025631
1.93973 3.96646 12.02557 0.033558 0.008651 0.024330
2.60550 0.68284 8.34240 0.017945 -0.005397 -0.006456
1.47045 0.67972 14.93062 -0.026263 -0.007728 -0.012356
0.13701 1.40821 7.86991 -0.030901 0.024865 -0.012846
8.73259 2.24418 15.42948 -0.000603 -0.031363 0.020526
0.49536 5.06854 2.56549 -0.005891 -0.018998 0.028661
0.69133 5.13438 10.09884 -0.285879 0.165337 -0.468046
3.00486 7.23003 6.27931 -0.013200 0.046906 -0.001182
3.74886 6.70939 13.28080 0.055705 -0.055760 0.019103
1.61609 7.42942 2.49391 0.004001 0.005793 0.027542
1.40408 7.58213 9.65039 -0.047990 0.132842 0.024362
4.11017 9.66701 6.28089 0.020112 -0.021673 0.030743
3.67119 9.20528 13.84796 0.008399 -0.001411 0.002794
4.64460 7.88531 4.34328 0.010062 0.003417 0.039468
4.28641 8.47814 11.32577 0.103923 -0.123493 0.097156
2.27596 9.10900 4.49739 -0.010460 0.024220 0.041134
1.83357 8.38679 12.16840 -0.005704 -0.090269 -0.023608
2.70045 5.62431 8.39224 0.062435 0.019301 -0.062553
0.28041 6.25708 7.65577 -0.012060 0.062500 -0.073911
8.97350 5.22062 15.92517 0.031910 -0.024571 -0.023160
5.43753 9.62382 2.44379 0.010950 -0.013073 0.018922
5.60880 0.78033 10.33861 0.071103 -0.060457 0.255945
7.96584 1.89758 6.00423 -0.025250 0.020523 0.047523
7.65576 1.95780 13.02815 0.010054 0.016588 0.001926
6.33914 2.30596 2.53196 -0.011876 0.025712 0.012002
6.42018 3.16217 9.60558 0.084960 -0.054118 0.200538
8.56655 4.33340 6.63840 -0.011081 -0.085422 -0.026028
9.00771 4.17037 13.72396 0.031907 -0.028971 -0.015463
9.50238 3.20729 4.35038 0.047300 -0.033585 0.009270
9.22310 3.17975 11.40751 1.101812 -0.325991 -1.729123
6.98005 3.94776 4.55312 -0.039593 0.011598 0.021265
6.88339 4.24237 12.04835 0.017354 0.002689 0.009402
7.39455 0.94838 8.42524 -0.093444 0.024993 0.089225
6.50834 0.94893 15.23527 -0.037466 -0.008527 -0.054116
4.95317 1.81032 7.91203 0.080233 0.016309 0.097104
3.82949 1.46013 15.49961 -0.038942 -0.000836 -0.081970
5.40081 4.76328 2.47208 -0.007186 -0.004533 -0.002582
5.72889 5.64051 10.25825 -0.195188 0.064012 -0.330751
8.05086 6.77733 5.88571 -0.032993 0.037697 0.012893
8.21445 6.99924 13.70086 0.066619 0.059685 -0.055677
6.37924 7.16884 2.51406 0.010805 0.019459 0.019914
6.31915 8.09314 9.62248 -0.004947 0.128739 -0.042027
8.66875 9.20291 6.59193 0.011944 -0.019508 0.028864
8.64701 9.53572 13.90637 0.038916 -0.019249 -0.034370
9.59971 8.13111 4.27945 0.058612 -0.028494 0.027213
9.12757 8.07245 11.38136 -0.640217 0.474325 1.576106
7.08244 8.86113 4.48485 -0.048292 0.037577 0.007628
6.75926 8.82745 12.16064 -0.008543 0.012232 -0.005276
7.56425 6.05952 8.42406 -0.024570 -0.005899 0.004159
6.54820 5.62425 15.14225 0.032643 -0.046746 -0.181563
5.06937 6.63853 7.82524 0.014077 0.021722 -0.038109
4.12947 5.70445 15.93988 -0.243588 0.062181 -0.231657
5.54862 3.34110 16.15951 0.084085 0.045762 -0.100131
5.26038 2.56149 13.59398 -0.036718 -0.093407 -0.035864
8.06533 7.56712 16.35801 -0.048512 -0.065495 -0.098108
1.18559 3.56713 15.78130 0.058150 0.017940 -0.001629
1.76267 6.28289 14.82045 -0.020253 0.044543 0.064659
6.07962 5.26552 17.79942 -0.103586 0.204997 -0.121371
3.72444 6.63036 18.62089 -0.395390 0.287768 0.474186
1.00570 1.09031 2.51267 0.003251 -0.016395 -0.014655
1.94674 2.90037 1.69924 0.007473 -0.015857 -0.006831
0.93543 5.96285 2.56643 0.010436 0.011542 -0.013078
2.04724 7.67811 1.65985 0.000285 -0.016930 0.000274
5.77267 0.81621 2.53088 0.002902 -0.015502 -0.029168
6.71537 2.57148 1.67677 0.000103 -0.012544 0.001224
5.77530 5.68547 2.53725 0.013435 0.018627 -0.012666
6.76885 7.42156 1.66092 0.003665 -0.019914 0.002118
6.00190 2.18992 13.06688 0.023278 -0.030931 -0.065510
0.78682 0.12178 14.51127 -0.031205 -0.016499 -0.002756
7.48064 8.34017 16.27361 0.033974 -0.068328 -0.005353
1.46295 2.63073 15.83178 0.033750 -0.056978 0.008057
1.24521 5.94558 15.57269 0.130590 -0.038201 0.105281
7.04234 5.20909 17.94809 -0.206041 0.073481 0.018680
4.56343 6.15065 18.71915 0.168521 -0.027256 -0.051950
3.57180 6.65711 17.66258 0.042640 -0.063640 -0.078840
-----------------------------------------------------------------------------------
total drift: 0.073759 0.102184 0.018281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0646300143 eV
energy without entropy= -847.0762258626 energy(sigma->0) = -847.06849530
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.121
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 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.962 0.486 2.069
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.510 2.109
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.954 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.959 0.477 2.060
30 0.629 0.979 0.495 2.102
31 0.624 0.970 0.491 2.085
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
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 0.005 4.226
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 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 2.948 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 2.974 0.005 4.209
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 2.951 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 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.237 2.969 0.006 4.212
95 1.233 2.992 0.005 4.230
96 1.244 2.986 0.010 4.241
97 1.243 2.953 0.011 4.207
98 1.245 2.960 0.011 4.216
99 1.241 2.966 0.010 4.217
100 1.239 2.962 0.010 4.211
101 1.247 2.946 0.015 4.208
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 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.156 0.006 0.000 0.162
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.33 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): 991.737
User time (sec): 817.449
System time (sec): 174.288
Elapsed time (sec): 993.251
Maximum memory used (kb): 942016.
Average memory used (kb): N/A
Minor page faults: 306685
Major page faults: 0
Voluntary context switches: 22670