iterations/neb0_image02_iter35_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 07:14:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 51 1.62 55 1.63 57 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.656 0.650- 92 1.63 97 1.63 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.572 0.510 0.695- 92 1.63 95 1.63 100 1.63 94 1.67
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.383 0.688 0.567- 14 1.62 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 12 1.64 14 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 17 1.64 21 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.842 0.718 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 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 0.671 0.578 0.647- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 10 1.66 31 1.67
95 0.568 0.343 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.180 0.644 0.632- 114 0.97 10 1.63
100 0.625 0.538 0.760- 115 0.97 31 1.63
101 0.380 0.682 0.795- 117 0.98 116 1.00
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 0.127 0.611 0.664- 99 0.97
115 0.724 0.534 0.767- 100 0.97
116 0.468 0.631 0.799- 101 1.00
117 0.365 0.684 0.754- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.302090390 0.087482330 0.608484280
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345385660 0.345215570 0.536250400
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334984920 0.588519560 0.619578150
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346818150 0.837327440 0.539473350
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814137580 0.121384310 0.616725220
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839000150 0.352806060 0.535889720
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819201360 0.655869230 0.649891430
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842176720 0.855764120 0.544428840
0.965444350 0.386341840 0.651092910
0.542799040 0.214630390 0.648067710
0.572216490 0.510222060 0.695072860
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299429190 0.185900390 0.551860010
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360273530 0.435013570 0.595153360
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198985350 0.406976860 0.513292950
0.267386660 0.070075480 0.356091680
0.151172360 0.069608570 0.637424820
0.014060210 0.144516440 0.335923740
0.896425290 0.230010180 0.658545700
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.383164920 0.688212480 0.566519880
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376805130 0.944744470 0.591157530
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187721370 0.861672860 0.519429150
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920131100 0.535691870 0.679670860
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785567720 0.200700150 0.556111400
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924179400 0.427847630 0.585818900
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706402760 0.435324340 0.514315180
0.758857240 0.097326340 0.359627710
0.667567230 0.098008610 0.650394000
0.508313220 0.185781620 0.337721450
0.393176580 0.150003070 0.661596140
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.842001360 0.718292190 0.584881020
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887338340 0.978365460 0.593566300
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693620250 0.905887990 0.519087230
0.776272950 0.621851440 0.359577360
0.671393020 0.578265440 0.646906870
0.520238550 0.681272050 0.334016810
0.422574310 0.586067860 0.680364470
0.568396590 0.343427280 0.689840810
0.539953860 0.263363320 0.580585930
0.827566100 0.776686900 0.698152250
0.121644970 0.366358040 0.673722130
0.180113150 0.643638770 0.631990920
0.625253340 0.538090010 0.760154410
0.379556410 0.681871400 0.794980230
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
0.615648500 0.224940580 0.557938740
0.081075020 0.012469940 0.619440340
0.767592380 0.855803190 0.694602620
0.150144620 0.270037040 0.675840940
0.126832930 0.610630720 0.664195590
0.723746270 0.533875780 0.766551870
0.468056380 0.630677790 0.798613140
0.365116430 0.684455650 0.753643100
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
0.30209039 0.08748233 0.60848428
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34538566 0.34521557 0.53625040
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33498492 0.58851956 0.61957815
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34681815 0.83732744 0.53947335
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81413758 0.12138431 0.61672522
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83900015 0.35280606 0.53588972
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81920136 0.65586923 0.64989143
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84217672 0.85576412 0.54442884
0.96544435 0.38634184 0.65109291
0.54279904 0.21463039 0.64806771
0.57221649 0.51022206 0.69507286
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29942919 0.18590039 0.55186001
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36027353 0.43501357 0.59515336
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19898535 0.40697686 0.51329295
0.26738666 0.07007548 0.35609168
0.15117236 0.06960857 0.63742482
0.01406021 0.14451644 0.33592374
0.89642529 0.23001018 0.65854570
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38316492 0.68821248 0.56651988
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37680513 0.94474447 0.59115753
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18772137 0.86167286 0.51942915
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92013110 0.53569187 0.67967086
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78556772 0.20070015 0.55611140
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92417940 0.42784763 0.58581890
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70640276 0.43532434 0.51431518
0.75885724 0.09732634 0.35962771
0.66756723 0.09800861 0.65039400
0.50831322 0.18578162 0.33772145
0.39317658 0.15000307 0.66159614
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84200136 0.71829219 0.58488102
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88733834 0.97836546 0.59356630
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69362025 0.90588799 0.51908723
0.77627295 0.62185144 0.35957736
0.67139302 0.57826544 0.64690687
0.52023855 0.68127205 0.33401681
0.42257431 0.58606786 0.68036447
0.56839659 0.34342728 0.68984081
0.53995386 0.26336332 0.58058593
0.82756610 0.77668690 0.69815225
0.12164497 0.36635804 0.67372213
0.18011315 0.64363877 0.63199092
0.62525334 0.53809001 0.76015441
0.37955641 0.68187140 0.79498023
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
0.61564850 0.22494058 0.55793874
0.08107502 0.01246994 0.61944034
0.76759238 0.85580319 0.69460262
0.15014462 0.27003704 0.67584094
0.12683293 0.61063072 0.66419559
0.72374627 0.53387578 0.76655187
0.46805638 0.63067779 0.79861314
0.36511643 0.68445565 0.75364310
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94366543 0.85245582 14.25537500
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36554839 3.36389098 12.56310277
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26420026 5.73472292 14.51527863
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37950704 8.15918652 12.63860901
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93321710 1.18280756 14.44844110
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17548594 3.43785515 12.55465288
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98256020 6.39099966 15.22544846
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20643946 8.33883943 12.75470465
9.40759869 3.76463852 15.25359635
5.28920754 2.09142720 15.18272293
5.57586059 4.97176702 16.28394454
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91773384 1.81147289 12.92879972
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51062056 4.23891143 13.94306247
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93897693 3.96571276 12.02526298
2.60550118 0.68283790 8.34240193
1.47307185 0.67828818 14.93338471
0.13700719 1.40821444 7.86991389
8.73505488 2.24129280 15.42819792
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.73368159 6.70616263 13.27224646
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67170976 9.20589243 13.84944944
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82921710 8.39641608 12.16901991
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96605188 5.21995300 15.92311141
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65482325 1.95568649 13.02839992
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00549981 4.16908422 13.72437773
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88341454 4.24193967 12.04921146
7.39454778 0.94837900 8.42524291
6.50498871 0.95502726 15.23722251
4.95316668 1.81031556 7.91203006
3.83123841 1.46167792 15.49966266
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.20473069 6.99926895 13.70240537
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64650873 9.53350612 13.90588134
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75885767 8.82726246 12.16100952
7.56425203 6.05951942 8.42406333
6.54226843 5.63480349 15.15552714
5.06937091 6.63853286 7.82523894
4.11769930 5.71083277 15.93936109
5.53863826 3.34646531 16.16136975
5.26148320 2.56629647 13.60178138
8.06406890 7.56828569 16.35608750
1.18534751 3.56990998 15.78374647
1.75508017 6.27182214 14.80608104
6.09266863 5.24332125 17.80865427
3.69851912 6.64437312 18.62454243
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
5.99907599 2.19189299 13.07121026
0.79002094 0.12151109 14.51205006
7.47966578 8.33922014 16.27292791
1.46305722 2.63132733 15.83338527
1.23590066 5.95018114 15.56056174
7.05241525 5.20225644 17.95853191
4.56089114 6.14552620 18.70965309
3.55781133 6.66955488 17.65610938
--------------------------------------------------------------------------------------------------------
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) : 0.4232668E+04 (-0.2386460E+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 = 45896.95586535
-Hartree energ DENC = -76002.37938807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89368808
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00066365
eigenvalues EBANDS = -1934.86172078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.66769734 eV
energy without entropy = 4232.66836099 energy(sigma->0) = 4232.66791855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663140E+04 (-0.4562170E+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 = 45896.95586535
-Hartree energ DENC = -76002.37938807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89368808
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01800469
eigenvalues EBANDS = -6598.02035189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.47226544 eV
energy without entropy = -430.49027013 energy(sigma->0) = -430.47826700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128350E+03 (-0.5106346E+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 = 45896.95586535
-Hartree energ DENC = -76002.37938807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89368808
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163963
eigenvalues EBANDS = -7110.84898807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.30726668 eV
energy without entropy = -943.31890630 energy(sigma->0) = -943.31114655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220606E+02 (-0.1216070E+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 = 45896.95586535
-Hartree energ DENC = -76002.37938807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89368808
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162609
eigenvalues EBANDS = -7123.05503550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51332764 eV
energy without entropy = -955.52495373 energy(sigma->0) = -955.51720300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4013200E+00 (-0.4007850E+00)
number of electron 559.9999591 magnetization
augmentation part 51.8881466 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -76002.37938807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89368808
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162468
eigenvalues EBANDS = -7123.45635410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91464765 eV
energy without entropy = -955.92627233 energy(sigma->0) = -955.91852255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080704E+03 (-0.4709045E+02)
number of electron 559.9999659 magnetization
augmentation part 42.2464301 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77306.65108459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85187396
PAW double counting = 45920.02123049 -45523.39314835
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.35778536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.84428169 eV
energy without entropy = -847.85587751 energy(sigma->0) = -847.84814697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4653496E+00 (-0.1440491E+01)
number of electron 559.9999662 magnetization
augmentation part 41.5660778 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14897E+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 = 45896.95586535
-Hartree energ DENC = -77514.30786024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00209158
PAW double counting = 65592.79005599 -65195.83661218
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.71123944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37893210 eV
energy without entropy = -847.39052794 energy(sigma->0) = -847.38279738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3362709E+00 (-0.9619128E-01)
number of electron 559.9999661 magnetization
augmentation part 41.7799137 magnetization
Broyden mixing:
rms(total) = 0.59294E+00 rms(broyden)= 0.59292E+00
rms(prec ) = 0.61022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0864 1.0864 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77610.72520658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96712786
PAW double counting = 75641.84188239 -75244.94352602
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5481.86757103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04266119 eV
energy without entropy = -847.05425704 energy(sigma->0) = -847.04652648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4644233E-01 (-0.4123645E-01)
number of electron 559.9999661 magnetization
augmentation part 41.7051926 magnetization
Broyden mixing:
rms(total) = 0.85758E-01 rms(broyden)= 0.85713E-01
rms(prec ) = 0.96316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.5218 1.0366 1.0366 1.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77734.17299705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86851786
PAW double counting = 83479.21112978 -83082.89128565
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5363.69621599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99621887 eV
energy without entropy = -847.00781471 energy(sigma->0) = -847.00008415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6977801E-02 (-0.7309499E-02)
number of electron 559.9999661 magnetization
augmentation part 41.6623688 magnetization
Broyden mixing:
rms(total) = 0.59907E-01 rms(broyden)= 0.59878E-01
rms(prec ) = 0.68071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.5530 1.6475 1.0259 1.0259 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77757.03959797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42211859
PAW double counting = 83053.92523555 -82657.56996653
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5341.42561849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00319667 eV
energy without entropy = -847.01479251 energy(sigma->0) = -847.00706195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1015603E-04 (-0.6663853E-03)
number of electron 559.9999661 magnetization
augmentation part 41.6754992 magnetization
Broyden mixing:
rms(total) = 0.34099E-01 rms(broyden)= 0.34096E-01
rms(prec ) = 0.42892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.5065 2.2388 1.0303 1.0303 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77767.47026940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52463712
PAW double counting = 82843.18265579 -82446.74721397
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5331.17764854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00320682 eV
energy without entropy = -847.01480267 energy(sigma->0) = -847.00707210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1416926E-02 (-0.6964187E-03)
number of electron 559.9999661 magnetization
augmentation part 41.6759865 magnetization
Broyden mixing:
rms(total) = 0.11800E-01 rms(broyden)= 0.11788E-01
rms(prec ) = 0.20933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.9537 2.5208 1.1475 1.1475 0.9062 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77784.26006311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66689779
PAW double counting = 82520.29019011 -82123.78801054
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5314.59827019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00462375 eV
energy without entropy = -847.01621960 energy(sigma->0) = -847.00848903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3477927E-02 (-0.4574366E-03)
number of electron 559.9999661 magnetization
augmentation part 41.6809955 magnetization
Broyden mixing:
rms(total) = 0.13482E-01 rms(broyden)= 0.13476E-01
rms(prec ) = 0.17581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
3.1370 2.5423 1.1402 1.1402 1.1513 1.1513 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77796.91612426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73839839
PAW double counting = 82418.15507943 -82021.60347167
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5302.06661576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00810168 eV
energy without entropy = -847.01969752 energy(sigma->0) = -847.01196696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4140100E-02 (-0.2977753E-03)
number of electron 559.9999661 magnetization
augmentation part 41.6807823 magnetization
Broyden mixing:
rms(total) = 0.94373E-02 rms(broyden)= 0.94287E-02
rms(prec ) = 0.12248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
3.4345 2.4679 2.1184 1.1558 1.1558 0.8948 1.0348 1.0204 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77804.14828629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76268163
PAW double counting = 82466.78199610 -82070.22936567
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5294.86389973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01224178 eV
energy without entropy = -847.02383762 energy(sigma->0) = -847.01610706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4775063E-02 (-0.1212320E-03)
number of electron 559.9999661 magnetization
augmentation part 41.6781238 magnetization
Broyden mixing:
rms(total) = 0.36468E-02 rms(broyden)= 0.36404E-02
rms(prec ) = 0.55036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7082
4.7888 2.7565 2.4908 1.0964 1.0964 1.0749 1.0749 0.9147 0.9147 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77812.23896795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79868313
PAW double counting = 82562.66871493 -82166.12597644
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.80410269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01701684 eV
energy without entropy = -847.02861269 energy(sigma->0) = -847.02088212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2315856E-02 (-0.4011584E-04)
number of electron 559.9999661 magnetization
augmentation part 41.6772036 magnetization
Broyden mixing:
rms(total) = 0.38122E-02 rms(broyden)= 0.38110E-02
rms(prec ) = 0.44801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
5.3160 2.8360 2.4695 1.0442 1.0442 1.2295 1.0242 1.0242 1.1190 0.9314
0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77816.49562855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80233806
PAW double counting = 82581.54279867 -82185.00311618
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.55035688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01933269 eV
energy without entropy = -847.03092854 energy(sigma->0) = -847.02319798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1046928E-02 (-0.2443093E-04)
number of electron 559.9999661 magnetization
augmentation part 41.6774330 magnetization
Broyden mixing:
rms(total) = 0.26614E-02 rms(broyden)= 0.26594E-02
rms(prec ) = 0.31282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
5.6170 2.8322 2.4611 1.2484 1.2484 1.0044 1.0044 1.2908 1.0557 1.0557
0.8463 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77817.58606677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79639388
PAW double counting = 82566.31887829 -82169.77975438
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.45446283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02037962 eV
energy without entropy = -847.03197547 energy(sigma->0) = -847.02424491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.6920088E-03 (-0.3325443E-05)
number of electron 559.9999661 magnetization
augmentation part 41.6776869 magnetization
Broyden mixing:
rms(total) = 0.13839E-02 rms(broyden)= 0.13836E-02
rms(prec ) = 0.17687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
6.7609 3.1947 2.4995 2.4995 0.9635 0.9635 1.1768 1.1768 1.0378 1.0378
0.8663 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77818.27148319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79398556
PAW double counting = 82556.33697299 -82159.79854342
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.76663576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02107163 eV
energy without entropy = -847.03266748 energy(sigma->0) = -847.02493691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5884759E-03 (-0.4086070E-05)
number of electron 559.9999661 magnetization
augmentation part 41.6779511 magnetization
Broyden mixing:
rms(total) = 0.72452E-03 rms(broyden)= 0.72380E-03
rms(prec ) = 0.87997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
7.0683 3.3894 2.5910 2.4935 0.9835 0.9835 1.2210 1.2210 1.0246 1.0246
0.8671 0.8671 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77819.01620841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79148200
PAW double counting = 82548.55162766 -82152.01403007
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.01916348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02166011 eV
energy without entropy = -847.03325596 energy(sigma->0) = -847.02552539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1032932E-03 (-0.3134030E-05)
number of electron 559.9999661 magnetization
augmentation part 41.6777469 magnetization
Broyden mixing:
rms(total) = 0.65333E-03 rms(broyden)= 0.65216E-03
rms(prec ) = 0.73473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8076
7.2972 3.5190 2.8010 2.4818 1.2359 1.2359 0.9797 0.9797 1.1307 1.1307
0.9363 0.9363 0.9226 0.8606 0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77819.17371523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79382815
PAW double counting = 82550.27538003 -82153.73747089
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.86441764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02176340 eV
energy without entropy = -847.03335925 energy(sigma->0) = -847.02562868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3855017E-04 (-0.3100075E-06)
number of electron 559.9999661 magnetization
augmentation part 41.6778729 magnetization
Broyden mixing:
rms(total) = 0.57024E-03 rms(broyden)= 0.57020E-03
rms(prec ) = 0.62081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8142
7.3790 3.7196 2.8038 2.4468 1.6311 1.2027 1.2027 0.9638 0.9638 1.0499
1.0499 0.8631 0.8830 0.8830 0.9923 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77819.22698554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79375784
PAW double counting = 82549.49659291 -82152.95765004
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.81214932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02180195 eV
energy without entropy = -847.03339780 energy(sigma->0) = -847.02566723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2205886E-04 (-0.2071939E-06)
number of electron 559.9999661 magnetization
augmentation part 41.6779132 magnetization
Broyden mixing:
rms(total) = 0.26027E-03 rms(broyden)= 0.26015E-03
rms(prec ) = 0.29809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8978
7.7994 4.6690 2.9355 2.4960 2.2310 0.9836 0.9836 1.2054 1.2054 0.9808
0.9808 1.0131 1.0131 1.0327 1.0327 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77819.27408151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79423994
PAW double counting = 82551.84990784 -82155.31040092
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.76612154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02182401 eV
energy without entropy = -847.03341986 energy(sigma->0) = -847.02568929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1012559E-04 (-0.1556034E-06)
number of electron 559.9999661 magnetization
augmentation part 41.6778708 magnetization
Broyden mixing:
rms(total) = 0.11705E-03 rms(broyden)= 0.11688E-03
rms(prec ) = 0.13881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
7.7952 4.8609 2.8906 2.4930 2.4930 0.9850 0.9850 1.0972 1.0972 1.2938
1.2938 1.2186 0.9911 0.9911 1.0115 0.8629 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77819.34259724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79516449
PAW double counting = 82552.51145232 -82155.97165709
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.69882881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02183414 eV
energy without entropy = -847.03342998 energy(sigma->0) = -847.02569942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2837427E-05 (-0.6746325E-07)
number of electron 559.9999661 magnetization
augmentation part 41.6778708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.95586535
-Hartree energ DENC = -77819.37141545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79545467
PAW double counting = 82552.88006801 -82156.34045774
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.67011866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02183697 eV
energy without entropy = -847.03343282 energy(sigma->0) = -847.02570226
--------------------------------------------------------------------------------------------------------
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 -90.3132 2 -90.3018 3 -90.2266 4 -89.9491 5 -90.0781
6 -90.2197 7 -90.4237 8 -90.1873 9 -90.2439 10 -90.2008
11 -89.9204 12 -90.4472 13 -90.2066 14 -90.3721 15 -90.4619
16 -90.2835 17 -91.2166 18 -89.9641 19 -90.4084 20 -90.1913
21 -90.4935 22 -90.2488 23 -90.1749 24 -90.7211 25 -89.9419
26 -90.5890 27 -90.1848 28 -91.2203 29 -90.8303 30 -90.6675
31 -90.6062 32 -75.4341 33 -76.3218 34 -76.1519 35 -76.0032
36 -76.4487 37 -76.1291 38 -76.1440 39 -75.9050 40 -76.0582
41 -76.2532 42 -76.0668 43 -75.7269 44 -76.1988 45 -76.3219
46 -76.2002 47 -76.7774 48 -75.4632 49 -75.9850 50 -76.1031
51 -76.1487 52 -76.4139 53 -76.2145 54 -76.1596 55 -76.1940
56 -76.0453 57 -76.3389 58 -76.0459 59 -76.3558 60 -76.1243
61 -76.0760 62 -76.5982 63 -75.4644 64 -76.5181 65 -76.1340
66 -76.9593 67 -76.5025 68 -76.4387 69 -76.1181 70 -76.6342
71 -76.0688 72 -76.3859 73 -76.0537 74 -76.5656 75 -76.2775
76 -76.8164 77 -76.2937 78 -76.3977 79 -75.4906 80 -76.1208
81 -76.0889 82 -76.5883 83 -76.4833 84 -76.2512 85 -76.1608
86 -76.9699 87 -76.0439 88 -76.5554 89 -76.0354 90 -76.5068
91 -76.1842 92 -76.3684 93 -76.1931 94 -76.2765 95 -76.6510
96 -76.5671 97 -76.3746 98 -76.3900 99 -76.0121 100 -76.5565
101 -74.5908 102 -38.9218 103 -40.6572 104 -38.9572 105 -40.6071
106 -38.9372 107 -40.7072 108 -38.9656 109 -40.6845 110 -40.5021
111 -40.3384 112 -40.6359 113 -40.2611 114 -40.1604 115 -40.7997
116 -38.3183 117 -38.5706
E-fermi : -1.1168 XC(G=0): -6.1468 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8747 2.00000
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5 -21.6593 2.00000
6 -21.6230 2.00000
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206 -4.2985 2.00000
207 -4.2878 2.00000
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215 -4.0795 2.00000
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250 -3.3053 2.00000
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255 -3.1899 2.00000
256 -3.1716 2.00000
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258 -3.1139 2.00000
259 -3.0928 2.00000
260 -3.0891 2.00000
261 -3.0782 2.00000
262 -3.0565 2.00000
263 -3.0312 2.00000
264 -3.0061 2.00000
265 -2.9892 2.00000
266 -2.9715 2.00000
267 -2.9640 2.00000
268 -2.9304 2.00000
269 -2.8695 2.00000
270 -2.8441 2.00000
271 -2.8074 2.00000
272 -2.7385 2.00000
273 -2.7000 2.00000
274 -2.6862 2.00000
275 -2.6574 2.00000
276 -2.5566 2.00000
277 -2.4988 2.00000
278 -2.4653 2.00000
279 -2.4211 2.00000
280 -1.2852 2.00002
281 2.5183 -0.00000
282 3.1359 -0.00000
283 3.6154 -0.00000
284 4.0000 -0.00000
285 4.3359 0.00000
286 4.4700 0.00000
287 4.5013 0.00000
288 4.5490 0.00000
289 4.6035 0.00000
290 4.8142 0.00000
291 4.8424 0.00000
292 5.0856 0.00000
293 5.1589 0.00000
294 5.1911 0.00000
295 5.2363 0.00000
296 5.2905 0.00000
297 5.3433 0.00000
298 5.3839 0.00000
299 5.4534 0.00000
300 5.4813 0.00000
301 5.6001 0.00000
302 5.6245 0.00000
303 5.7117 0.00000
304 5.7210 0.00000
305 5.8514 0.00000
306 5.9022 0.00000
307 5.9557 0.00000
308 6.0064 0.00000
309 6.0771 0.00000
310 6.1050 0.00000
311 6.1951 0.00000
312 6.2206 0.00000
313 6.2350 0.00000
314 6.2489 0.00000
315 6.3318 0.00000
316 6.3514 0.00000
317 6.3597 0.00000
318 6.4153 0.00000
319 6.4494 0.00000
320 6.5181 0.00000
321 6.5309 0.00000
322 6.5558 0.00000
323 6.5779 0.00000
324 6.5970 0.00000
325 6.6327 0.00000
326 6.6552 0.00000
327 6.6648 0.00000
328 6.7515 0.00000
329 6.7647 0.00000
330 6.8013 0.00000
331 6.8165 0.00000
332 6.8380 0.00000
333 6.8580 0.00000
334 6.8815 0.00000
335 6.8952 0.00000
336 6.9213 0.00000
337 6.9804 0.00000
338 7.0143 0.00000
339 7.0423 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9648 2.00000
3 -21.8116 2.00000
4 -21.7654 2.00000
5 -21.7024 2.00000
6 -21.6117 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
19.211 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.017 0.075 -0.082 -0.008 -0.033
-7.077 3.881 -0.118 -0.011 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.017 -0.011 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.075 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
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-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 57517.04845 57476.81119-69097.09238 -84.67966 434.19903 -170.48912
Hartree 67459.75516 67171.41607-56811.71834 -3.72537 465.49864 -110.69448
E(xc) -2610.90177 -2609.46781 -2611.06628 0.55643 -0.13526 -0.43185
Local ************************118005.23994 93.86514 -918.87340 248.54460
n-local -800.67775 -794.92205 -780.48099 -10.54599 -4.67619 0.68788
augment 335.37402 332.14071 329.72080 0.92048 1.68390 1.98180
Kinetic 10530.27216 10478.76895 10440.76437 12.43460 25.61207 28.03769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9572617 -24.0517382 -41.0356774 8.8256334 3.3087846 -2.3634792
in kB -13.6538092 -17.3230633 -29.5556034 6.3565887 2.3831244 -1.7022762
external PRESSURE = -20.1774920 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
-----------------------------------------------------------------------------------------------
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0.109E+03 -.107E+03 -.708E+03 -.135E+03 0.124E+03 0.742E+03 0.265E+02 -.174E+02 -.343E+02 -.535E-03 0.400E-03 0.758E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.881E-05 -.176E-04 -.399E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.243E-05 -.227E-04 -.925E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.249E-04 0.184E-04 -.288E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.603E-07 0.279E-04 -.126E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.140E-06 -.240E-04 -.229E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.709E-05 -.324E-04 -.537E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.172E-04 0.504E-07 -.493E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.282E-05 0.412E-04 -.857E-04
-.341E+02 0.378E+02 -.267E+02 0.399E+02 -.408E+02 0.222E+02 -.580E+01 0.290E+01 0.441E+01 0.207E-04 -.407E-04 0.213E-04
0.455E+02 0.547E+02 -.966E+02 -.514E+02 -.593E+02 0.933E+02 0.581E+01 0.465E+01 0.332E+01 0.311E-04 -.268E-04 0.101E-03
0.466E+02 -.766E+02 -.146E+03 -.515E+02 0.833E+02 0.146E+03 0.493E+01 -.670E+01 0.447E+00 0.581E-05 -.782E-04 0.120E-03
-.251E+02 0.750E+02 -.163E+03 0.275E+02 -.826E+02 0.164E+03 -.248E+01 0.772E+01 -.530E+00 0.185E-04 0.155E-04 0.186E-03
0.361E+02 -.230E+01 -.198E+03 -.407E+02 -.403E+00 0.205E+03 0.464E+01 0.262E+01 -.645E+01 -.307E-05 0.431E-04 0.210E-03
-.908E+02 0.353E+01 -.160E+03 0.989E+02 -.373E+01 0.162E+03 -.815E+01 0.286E+00 -.154E+01 -.143E-05 0.510E-04 0.907E-04
-.505E+02 0.228E+02 -.130E+03 0.561E+02 -.259E+02 0.131E+03 -.648E+01 0.372E+01 -.881E+00 -.993E-04 0.569E-04 0.977E-04
0.320E+02 -.283E+02 -.607E+02 -.334E+02 0.286E+02 0.529E+02 0.136E+01 -.309E+00 0.799E+01 -.573E-04 0.628E-04 0.195E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.261E+02 0.103E+03 0.753E-12 -.114E-12 0.388E-11 0.137E+03 0.262E+02 -.103E+03 -.404E-03 0.530E-03 0.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.019767 0.077081 0.060503
3.64319 1.18663 7.19093 -0.078579 -0.052840 -0.082480
2.94367 0.85246 14.25537 -0.037382 -0.044812 -0.061066
0.98016 3.85214 3.50165 -0.002768 -0.024556 -0.035894
0.91191 3.70066 10.83196 -0.039052 0.523196 -0.574679
3.42637 3.59238 5.35134 -0.006340 0.013628 -0.089408
3.36555 3.36389 12.56310 -0.000499 0.005477 0.100683
1.25716 6.12920 8.94385 -0.105405 -0.222891 0.223724
3.70061 6.06168 7.17946 -0.040563 -0.000867 0.034002
3.26420 5.73472 14.51528 -0.068221 -0.033601 -0.115332
1.10768 8.70983 3.42919 -0.002324 -0.006614 -0.046924
0.86185 8.51466 10.85531 0.435828 -0.203674 -0.013553
3.50580 8.47334 5.34819 -0.024874 -0.026763 -0.092897
3.37951 8.15919 12.63861 0.013025 0.006182 0.033840
6.08976 1.66641 9.05526 0.027433 -0.053161 -0.231659
8.47391 0.94253 7.21552 0.074284 -0.036542 -0.118491
7.93322 1.18281 14.44844 0.044622 0.011754 0.006375
5.81565 3.57445 3.47499 0.049642 -0.007930 -0.020947
5.84833 4.11701 10.79491 -0.264894 0.858715 -0.205764
8.25403 3.36542 5.37144 0.011556 0.062378 -0.096594
8.17549 3.43786 12.55465 0.021659 0.003235 -0.020763
6.16166 6.59339 9.01815 -0.056161 -0.081181 0.097755
8.53625 5.87040 7.14229 0.061603 0.020728 0.013394
7.98256 6.39100 15.22545 -0.039106 -0.054883 -0.059553
5.88685 8.45173 3.45303 0.041125 0.001618 -0.008925
5.75108 8.99104 10.84739 0.354770 -0.651848 0.573758
8.35242 8.26439 5.29994 0.009110 0.012800 -0.119382
8.20644 8.33884 12.75470 0.012536 0.090272 -0.055328
9.40760 3.76464 15.25360 0.083196 -0.101419 -0.029023
5.28921 2.09143 15.18272 -0.034847 -0.086073 -0.109342
5.57586 4.97177 16.28394 -0.827552 0.336336 -0.500183
0.69799 0.14651 2.41642 -0.012690 -0.016995 0.023026
0.79461 0.27824 10.26788 -0.114168 -0.011873 -0.030350
2.93808 2.34424 6.28344 0.006488 0.005980 0.038363
2.91773 1.81147 12.92880 -0.025620 0.023293 -0.040551
1.50512 2.61629 2.51596 0.002517 0.038729 0.013465
1.52236 2.69321 9.71735 -0.028728 -0.163072 -0.066392
4.07524 4.76882 6.27120 0.021239 -0.068337 -0.004252
3.51062 4.23891 13.94306 0.015331 -0.011897 -0.075642
4.53334 3.00847 4.30796 0.031559 -0.021372 0.014058
4.37021 3.65170 11.25589 -0.493419 -0.664638 1.196957
2.17067 4.24195 4.54961 -0.036989 0.020249 0.022432
1.93898 3.96571 12.02526 0.013882 0.011372 -0.000630
2.60550 0.68284 8.34240 0.022855 -0.004693 -0.012182
1.47307 0.67829 14.93338 -0.018016 0.009830 0.000978
0.13701 1.40821 7.86991 -0.034672 0.026030 -0.020058
8.73505 2.24129 15.42820 -0.015568 0.026443 0.021873
0.49536 5.06854 2.56549 -0.006136 -0.018217 0.026097
0.69133 5.13438 10.09884 -0.286942 0.168611 -0.473511
3.00486 7.23003 6.27931 -0.013060 0.048151 -0.004089
3.73368 6.70616 13.27225 0.107009 0.036109 0.010852
1.61609 7.42942 2.49391 0.004223 0.005025 0.025300
1.40408 7.58213 9.65039 -0.041596 0.129570 0.029413
4.11017 9.66701 6.28089 0.020353 -0.023289 0.027395
3.67171 9.20589 13.84945 0.003778 -0.024207 -0.036450
4.64460 7.88531 4.34328 0.011598 0.003429 0.036187
4.28641 8.47814 11.32577 0.107059 -0.105646 0.060350
2.27596 9.10900 4.49739 -0.011915 0.024287 0.037847
1.82922 8.39642 12.16902 0.066968 -0.104009 0.007305
2.70045 5.62431 8.39224 0.064608 0.019287 -0.066007
0.28041 6.25708 7.65577 -0.013419 0.062815 -0.077003
8.96605 5.21995 15.92311 0.046410 0.025122 0.060658
5.43753 9.62382 2.44379 0.010854 -0.012295 0.016227
5.60880 0.78033 10.33861 0.070732 -0.056245 0.252456
7.96584 1.89758 6.00423 -0.026018 0.022518 0.043816
7.65482 1.95569 13.02840 0.007997 0.038790 -0.016324
6.33914 2.30596 2.53196 -0.011582 0.025055 0.009462
6.42018 3.16217 9.60558 0.083492 -0.051118 0.203367
8.56655 4.33340 6.63840 -0.011538 -0.086457 -0.028938
9.00550 4.16908 13.72438 0.031141 -0.000336 -0.008788
9.50238 3.20729 4.35038 0.048867 -0.033009 0.005988
9.22310 3.17975 11.40751 1.080345 -0.324617 -1.709929
6.98005 3.94776 4.55312 -0.041331 0.011907 0.017856
6.88341 4.24194 12.04921 -0.002198 0.002895 -0.007576
7.39455 0.94838 8.42524 -0.094019 0.025779 0.086637
6.50499 0.95503 15.23722 0.051369 -0.077397 -0.017475
4.95317 1.81032 7.91203 0.079850 0.017232 0.095163
3.83124 1.46168 15.49966 0.006128 0.032770 0.024914
5.40081 4.76328 2.47208 -0.007284 -0.003690 -0.005427
5.72889 5.64051 10.25825 -0.193866 0.057378 -0.327734
8.05086 6.77733 5.88571 -0.033332 0.038815 0.009981
8.20473 6.99927 13.70241 0.090459 -0.049914 0.022287
6.37924 7.16884 2.51406 0.011077 0.018531 0.017371
6.31915 8.09314 9.62248 -0.006334 0.125578 -0.045562
8.66875 9.20291 6.59193 0.011277 -0.021602 0.024880
8.64651 9.53351 13.90588 0.001530 -0.000517 0.005061
9.59971 8.13111 4.27945 0.060193 -0.028185 0.023922
9.12757 8.07245 11.38136 -0.678567 0.443643 1.614502
7.08244 8.86113 4.48485 -0.050072 0.037650 0.004151
6.75886 8.82726 12.16101 0.010430 -0.005515 -0.000572
7.56425 6.05952 8.42406 -0.024302 -0.006684 0.001958
6.54227 5.63480 15.15553 0.090584 -0.062242 -0.199344
5.06937 6.63853 7.82524 0.013015 0.020845 -0.040243
4.11770 5.71083 15.93936 0.547695 -0.234304 0.169703
5.53864 3.34647 16.16137 0.163535 -0.061221 0.007253
5.26148 2.56630 13.60178 -0.005181 -0.070098 -0.099682
8.06407 7.56829 16.35609 0.024953 -0.021241 0.029702
1.18535 3.56991 15.78375 -0.027056 -0.046518 -0.012381
1.75508 6.27182 14.80608 -0.039262 0.138076 0.023658
6.09267 5.24332 17.80865 -0.197890 0.305095 0.156431
3.69852 6.64437 18.62454 0.705176 -0.360250 0.175373
1.00570 1.09031 2.51267 0.003266 -0.016538 -0.014085
1.94674 2.90037 1.69924 0.007545 -0.015770 -0.005945
0.93543 5.96285 2.56643 0.010435 0.011470 -0.012497
2.04724 7.67811 1.65985 0.000360 -0.016777 0.001062
5.77267 0.81621 2.53088 0.002848 -0.015708 -0.028553
6.71537 2.57148 1.67677 0.000133 -0.012472 0.002330
5.77530 5.68547 2.53725 0.013394 0.018553 -0.012011
6.76885 7.42156 1.66092 0.003703 -0.019704 0.003205
5.99908 2.19189 13.07121 0.018238 -0.030842 -0.050834
0.79002 0.12151 14.51205 -0.029626 -0.015783 -0.009385
7.47967 8.33922 16.27293 -0.014125 0.011807 -0.006713
1.46306 2.63133 15.83339 -0.009032 0.035825 -0.004029
1.23590 5.95018 15.56056 0.107049 -0.080115 0.195324
7.05242 5.20226 17.95853 -0.039517 0.084928 0.067902
4.56089 6.14553 18.70965 -0.887025 0.585689 -0.077084
3.55781 6.66955 17.65611 0.036964 -0.053493 0.227884
-----------------------------------------------------------------------------------
total drift: 0.072731 0.097857 0.027428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0218369729 eV
energy without entropy= -847.0334328212 energy(sigma->0) = -847.02570226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.964 0.490 2.075
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.508 2.106
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 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 1.031 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 0.947 0.471 2.038
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.958 0.476 2.058
30 0.629 0.983 0.499 2.111
31 0.623 0.966 0.488 2.077
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 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.005 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.989 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.237 2.959 0.006 4.202
95 1.233 2.999 0.005 4.237
96 1.245 2.986 0.010 4.241
97 1.243 2.957 0.011 4.211
98 1.245 2.957 0.011 4.213
99 1.241 2.968 0.010 4.220
100 1.239 2.969 0.010 4.218
101 1.250 2.922 0.014 4.186
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.151 0.006 0.000 0.157
116 0.148 0.005 0.000 0.154
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.12 239.32 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): 1087.439
User time (sec): 902.675
System time (sec): 184.765
Elapsed time (sec): 1088.857
Maximum memory used (kb): 943240.
Average memory used (kb): N/A
Minor page faults: 305400
Major page faults: 0
Voluntary context switches: 23752