iterations/neb0_image02_iter61_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 16:41:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
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 0.539- 51 1.62 55 1.62 57 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.693- 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 0.298 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 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 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 0.376 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 0.858 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 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 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.718 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.575 0.645- 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 0.572 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.633- 114 0.98 10 1.63
100 0.622 0.545 0.758- 115 0.97 31 1.65
101 0.384 0.680 0.796- 116 0.97 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.150 0.269 0.676- 98 0.98
114 0.132 0.609 0.666- 99 0.98
115 0.720 0.537 0.766- 100 0.97
116 0.470 0.633 0.800- 101 0.97
117 0.370 0.680 0.755- 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
0.301311940 0.087356120 0.608200560
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345339940 0.344809130 0.536195080
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334215540 0.589093030 0.618974110
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347400400 0.836972660 0.539493250
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814586670 0.121806370 0.616735190
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839280640 0.353468900 0.535902960
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819905160 0.654655890 0.649407760
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842648910 0.856104400 0.544449840
0.966120770 0.386306620 0.651092200
0.543251980 0.213452530 0.647464320
0.570635210 0.510770950 0.693007670
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298248900 0.185762220 0.551555990
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360318340 0.435442740 0.594740890
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199128850 0.407251880 0.513210780
0.267386660 0.070075480 0.356091680
0.150253020 0.069790030 0.637002250
0.014060210 0.144516440 0.335923740
0.895924310 0.230648590 0.658799020
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386377480 0.688920480 0.566839630
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376410640 0.944838780 0.590972290
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188299640 0.857991380 0.519192310
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921850530 0.536073630 0.679718820
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785942890 0.201537700 0.556207710
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925336500 0.427965000 0.585733760
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706423700 0.435621010 0.514300460
0.758857240 0.097326340 0.359627710
0.667786600 0.096472300 0.649928830
0.508313220 0.185781620 0.337721450
0.393037700 0.150408150 0.661190850
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844868960 0.718451780 0.584871160
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888018870 0.978974490 0.593469890
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693891200 0.905995880 0.519149540
0.776272950 0.621851440 0.359577360
0.673381480 0.574773810 0.644809980
0.520238550 0.681272050 0.334016810
0.423842150 0.585436320 0.679545120
0.571834870 0.342580350 0.689113300
0.539266570 0.260338090 0.579729820
0.827055240 0.775193580 0.697942220
0.122375880 0.365645520 0.673358320
0.180902810 0.646778370 0.633491080
0.622148860 0.545249010 0.758335480
0.383518190 0.680004030 0.796231420
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
0.616281190 0.224058340 0.557208410
0.079813200 0.012325200 0.619319330
0.768048010 0.855146980 0.694553070
0.150437250 0.269349230 0.675625870
0.131689950 0.609082560 0.666177970
0.720074190 0.537134060 0.766012830
0.470305780 0.632784450 0.799945000
0.369614030 0.679660760 0.754734860
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
0.30131194 0.08735612 0.60820056
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34533994 0.34480913 0.53619508
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33421554 0.58909303 0.61897411
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34740040 0.83697266 0.53949325
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81458667 0.12180637 0.61673519
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83928064 0.35346890 0.53590296
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81990516 0.65465589 0.64940776
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84264891 0.85610440 0.54444984
0.96612077 0.38630662 0.65109220
0.54325198 0.21345253 0.64746432
0.57063521 0.51077095 0.69300767
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29824890 0.18576222 0.55155599
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36031834 0.43544274 0.59474089
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19912885 0.40725188 0.51321078
0.26738666 0.07007548 0.35609168
0.15025302 0.06979003 0.63700225
0.01406021 0.14451644 0.33592374
0.89592431 0.23064859 0.65879902
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38637748 0.68892048 0.56683963
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37641064 0.94483878 0.59097229
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18829964 0.85799138 0.51919231
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92185053 0.53607363 0.67971882
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78594289 0.20153770 0.55620771
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92533650 0.42796500 0.58573376
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70642370 0.43562101 0.51430046
0.75885724 0.09732634 0.35962771
0.66778660 0.09647230 0.64992883
0.50831322 0.18578162 0.33772145
0.39303770 0.15040815 0.66119085
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84486896 0.71845178 0.58487116
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88801887 0.97897449 0.59346989
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69389120 0.90599588 0.51914954
0.77627295 0.62185144 0.35957736
0.67338148 0.57477381 0.64480998
0.52023855 0.68127205 0.33401681
0.42384215 0.58543632 0.67954512
0.57183487 0.34258035 0.68911330
0.53926657 0.26033809 0.57972982
0.82705524 0.77519358 0.69794222
0.12237588 0.36564552 0.67335832
0.18090281 0.64677837 0.63349108
0.62214886 0.54524901 0.75833548
0.38351819 0.68000403 0.79623142
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
0.61628119 0.22405834 0.55720841
0.07981320 0.01232520 0.61931933
0.76804801 0.85514698 0.69455307
0.15043725 0.26934923 0.67562587
0.13168995 0.60908256 0.66617797
0.72007419 0.53713406 0.76601283
0.47030578 0.63278445 0.79994500
0.36961403 0.67966076 0.75473486
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93607996 0.85122599 14.24872810
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36510288 3.35993050 12.56180675
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25670317 5.74031099 14.50112738
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38518067 8.15572943 12.63907522
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93759318 1.18692025 14.44867468
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17821913 3.44431407 12.55496306
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98941825 6.37917648 15.21411719
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21104063 8.34215523 12.75519663
9.41418994 3.76429532 15.25357971
5.29362113 2.07994976 15.16858690
5.56045209 4.97711558 16.23556193
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90623272 1.81012652 12.92167724
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51105721 4.24309340 13.93339925
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94037524 3.96839264 12.02333793
2.60550118 0.68283790 8.34240193
1.46411351 0.68005639 14.92348487
0.13700719 1.40821444 7.86991389
8.73017317 2.24751367 15.43413262
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76498581 6.71306161 13.27973746
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66786573 9.20681142 13.84510970
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83485195 8.36054256 12.16347130
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98280656 5.22367299 15.92423500
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65847902 1.96384784 13.03065624
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01677496 4.17022791 13.72238309
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88361859 4.24483052 12.04886660
7.39454778 0.94837900 8.42524291
6.50712632 0.94005696 15.22632465
4.95316668 1.81031556 7.91203006
3.82988512 1.46562514 15.49016765
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23267350 7.00082405 13.70217438
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65314004 9.53944070 13.90362267
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76149790 8.82831377 12.16246930
7.56425203 6.05951942 8.42406333
6.56164462 5.60077993 15.10640187
5.06937091 6.63853286 7.82523894
4.13005354 5.70467884 15.92016562
5.57214196 3.33821256 16.14432588
5.25478602 2.53681766 13.58172471
8.05909092 7.55373431 16.35116699
1.19246974 3.56296695 15.77522325
1.76277487 6.30241541 14.84122631
6.06241758 5.31308083 17.76604096
3.73712397 6.62617687 18.65385491
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
6.00524113 2.18329616 13.05410032
0.77772536 0.12010069 14.50921508
7.48410558 8.33282582 16.27176707
1.46590870 2.62462509 15.82834668
1.28322901 5.93509537 15.60700430
7.01663333 5.23400616 17.94590346
4.58281002 6.16605417 18.74085548
3.60163738 6.62283194 17.68168678
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1345
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) : 0.4233779E+04 (-0.2386559E+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 = 46050.93705366
-Hartree energ DENC = -76155.32428107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97039687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00913098
eigenvalues EBANDS = -1934.87359517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.77862168 eV
energy without entropy = 4233.76949071 energy(sigma->0) = 4233.77557802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664289E+04 (-0.4562838E+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 = 46050.93705366
-Hartree energ DENC = -76155.32428107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97039687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02324530
eigenvalues EBANDS = -6599.17663225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.51030107 eV
energy without entropy = -430.53354637 energy(sigma->0) = -430.51804950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128651E+03 (-0.5106581E+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 = 46050.93705366
-Hartree energ DENC = -76155.32428107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97039687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01252900
eigenvalues EBANDS = -7112.03101126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37539638 eV
energy without entropy = -943.38792538 energy(sigma->0) = -943.37957272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219353E+02 (-0.1214834E+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 = 46050.93705366
-Hartree energ DENC = -76155.32428107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97039687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01241526
eigenvalues EBANDS = -7124.22442945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56892832 eV
energy without entropy = -955.58134357 energy(sigma->0) = -955.57306673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4002610E+00 (-0.3997137E+00)
number of electron 559.9999848 magnetization
augmentation part 51.8871328 magnetization
Broyden mixing:
rms(total) = 0.81249E+01 rms(broyden)= 0.81193E+01
rms(prec ) = 0.84364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -76155.32428107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97039687
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01238646
eigenvalues EBANDS = -7124.62466162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96918929 eV
energy without entropy = -955.98157575 energy(sigma->0) = -955.97331811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080364E+03 (-0.4706191E+02)
number of electron 559.9999876 magnetization
augmentation part 42.2473385 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77458.74340586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92149667
PAW double counting = 45917.24628057 -45520.61369843
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.40923499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.93274157 eV
energy without entropy = -847.94433739 energy(sigma->0) = -847.93660684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4638646E+00 (-0.1442274E+01)
number of electron 559.9999877 magnetization
augmentation part 41.5676579 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77666.00431231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08699360
PAW double counting = 65593.36739855 -65196.40982437
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.17495298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.46887701 eV
energy without entropy = -847.48047285 energy(sigma->0) = -847.47274229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3338085E+00 (-0.9592500E-01)
number of electron 559.9999876 magnetization
augmentation part 41.7804246 magnetization
Broyden mixing:
rms(total) = 0.59314E+00 rms(broyden)= 0.59312E+00
rms(prec ) = 0.61037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0865 1.0865 2.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77761.88251843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05323465
PAW double counting = 75635.62833390 -75238.73119282
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.86874631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13506852 eV
energy without entropy = -847.14666437 energy(sigma->0) = -847.13893380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4579128E-01 (-0.4080786E-01)
number of electron 559.9999876 magnetization
augmentation part 41.7062078 magnetization
Broyden mixing:
rms(total) = 0.85544E-01 rms(broyden)= 0.85499E-01
rms(prec ) = 0.96018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.5212 1.0377 1.0377 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77884.83321686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96029807
PAW double counting = 83480.68842368 -83084.36525216
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5367.20535047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08927724 eV
energy without entropy = -847.10087309 energy(sigma->0) = -847.09314252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7097579E-02 (-0.7220454E-02)
number of electron 559.9999876 magnetization
augmentation part 41.6626384 magnetization
Broyden mixing:
rms(total) = 0.59286E-01 rms(broyden)= 0.59256E-01
rms(prec ) = 0.67420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.5544 1.6577 1.0263 1.0263 0.6507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77907.61900173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51525870
PAW double counting = 83044.72201333 -82648.36311176
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5345.01735386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09637482 eV
energy without entropy = -847.10797067 energy(sigma->0) = -847.10024010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1603190E-03 (-0.6634134E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6763431 magnetization
Broyden mixing:
rms(total) = 0.33756E-01 rms(broyden)= 0.33753E-01
rms(prec ) = 0.42496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.5018 2.2453 1.0331 1.0331 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77917.92274701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61607144
PAW double counting = 82836.53674393 -82440.09694627
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.89547772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09653514 eV
energy without entropy = -847.10813099 energy(sigma->0) = -847.10040042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1687435E-02 (-0.7008630E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6766160 magnetization
Broyden mixing:
rms(total) = 0.11814E-01 rms(broyden)= 0.11802E-01
rms(prec ) = 0.20819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.9482 2.5213 1.1459 1.1459 0.9032 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77934.49474656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75676669
PAW double counting = 82513.36742042 -82116.86202289
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.53146072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09822258 eV
energy without entropy = -847.10981842 energy(sigma->0) = -847.10208786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3584279E-02 (-0.4366666E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6818944 magnetization
Broyden mixing:
rms(total) = 0.13489E-01 rms(broyden)= 0.13483E-01
rms(prec ) = 0.17589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
3.1224 2.5419 1.1367 1.1367 1.1462 1.1462 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77946.74505220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82562245
PAW double counting = 82413.98407860 -82017.42955258
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5306.40272362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10180685 eV
energy without entropy = -847.11340270 energy(sigma->0) = -847.10567214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4169923E-02 (-0.2857422E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6815110 magnetization
Broyden mixing:
rms(total) = 0.94034E-02 rms(broyden)= 0.93951E-02
rms(prec ) = 0.12247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
3.4640 2.4669 2.1178 1.1254 1.1254 0.9039 1.0368 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77953.85401926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85039297
PAW double counting = 82462.57487407 -82066.01932896
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.32371611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10597678 eV
energy without entropy = -847.11757263 energy(sigma->0) = -847.10984206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4744236E-02 (-0.1122752E-03)
number of electron 559.9999876 magnetization
augmentation part 41.6792957 magnetization
Broyden mixing:
rms(total) = 0.33757E-02 rms(broyden)= 0.33696E-02
rms(prec ) = 0.53504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
4.7852 2.7619 2.4926 1.0837 1.0837 1.0768 1.0768 0.9105 0.9105 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77961.85564141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88432942
PAW double counting = 82555.76135487 -82159.21382388
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.35276052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11072101 eV
energy without entropy = -847.12231686 energy(sigma->0) = -847.11458630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2436308E-02 (-0.4388642E-04)
number of electron 559.9999876 magnetization
augmentation part 41.6780761 magnetization
Broyden mixing:
rms(total) = 0.36674E-02 rms(broyden)= 0.36660E-02
rms(prec ) = 0.43400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
5.3356 2.8297 2.4692 1.0349 1.0349 1.2428 1.0150 1.0150 1.0955 0.8579
0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77966.22049686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88959524
PAW double counting = 82577.83277051 -82181.28955995
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.99128677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11315732 eV
energy without entropy = -847.12475317 energy(sigma->0) = -847.11702260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1090569E-02 (-0.1992322E-04)
number of electron 559.9999876 magnetization
augmentation part 41.6781152 magnetization
Broyden mixing:
rms(total) = 0.24761E-02 rms(broyden)= 0.24744E-02
rms(prec ) = 0.29447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
5.6343 2.8183 2.4583 1.0040 1.0040 1.3540 1.2428 1.2428 1.0509 1.0509
0.8567 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77967.35778815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88454390
PAW double counting = 82561.25192114 -82164.70957305
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.84917223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11424789 eV
energy without entropy = -847.12584374 energy(sigma->0) = -847.11811317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6880099E-03 (-0.2979578E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6784366 magnetization
Broyden mixing:
rms(total) = 0.13369E-02 rms(broyden)= 0.13367E-02
rms(prec ) = 0.17153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
6.8134 3.1834 2.4988 2.4988 0.9731 0.9731 1.1751 1.1751 0.8709 0.9799
0.9799 1.0223 1.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77968.01269889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88112346
PAW double counting = 82550.93158920 -82154.38954952
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.19122065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11493590 eV
energy without entropy = -847.12653175 energy(sigma->0) = -847.11880118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5590487E-03 (-0.3880720E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6787711 magnetization
Broyden mixing:
rms(total) = 0.69017E-03 rms(broyden)= 0.68944E-03
rms(prec ) = 0.84879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
7.0616 3.4163 2.6148 2.4788 0.9909 0.9909 1.2102 1.2102 1.0271 1.0271
1.0970 1.0970 0.8701 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77968.72275356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87845737
PAW double counting = 82544.30169837 -82147.76044571
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.47827192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11549495 eV
energy without entropy = -847.12709080 energy(sigma->0) = -847.11936023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1043532E-03 (-0.3005486E-05)
number of electron 559.9999876 magnetization
augmentation part 41.6785082 magnetization
Broyden mixing:
rms(total) = 0.63997E-03 rms(broyden)= 0.63890E-03
rms(prec ) = 0.71883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
7.3248 3.5783 2.8094 2.4786 1.2481 1.2481 0.9855 0.9855 1.2086 0.9263
0.9263 1.0544 0.9753 0.8266 0.7183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77968.88851428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88121532
PAW double counting = 82545.68562268 -82149.14436784
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.31537569
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11559930 eV
energy without entropy = -847.12719515 energy(sigma->0) = -847.11946459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3830547E-04 (-0.3422025E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6786374 magnetization
Broyden mixing:
rms(total) = 0.56921E-03 rms(broyden)= 0.56918E-03
rms(prec ) = 0.61676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
7.4045 3.7919 2.8232 2.4508 1.7557 1.2123 1.2123 0.9703 0.9703 1.0540
1.0540 0.8589 0.8821 0.8821 0.9704 0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77968.94767778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88113442
PAW double counting = 82544.97319359 -82148.43084861
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.25725973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11563761 eV
energy without entropy = -847.12723346 energy(sigma->0) = -847.11950289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2005169E-04 (-0.2081656E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6786773 magnetization
Broyden mixing:
rms(total) = 0.26390E-03 rms(broyden)= 0.26380E-03
rms(prec ) = 0.29809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
7.7776 4.6762 2.9425 2.4983 2.2657 0.9923 0.9923 1.1926 1.1926 0.9870
0.9870 1.0215 1.0215 1.0707 1.0143 0.8548 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77968.99699431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88168044
PAW double counting = 82547.30034232 -82150.75740725
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.20909937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11565766 eV
energy without entropy = -847.12725351 energy(sigma->0) = -847.11952294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8081792E-05 (-0.1659501E-06)
number of electron 559.9999876 magnetization
augmentation part 41.6786773 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.93705366
-Hartree energ DENC = -77969.05853066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88241658
PAW double counting = 82547.84793279 -82151.30476493
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.14854003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11566574 eV
energy without entropy = -847.12726159 energy(sigma->0) = -847.11953102
--------------------------------------------------------------------------------------------------------
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 -90.3345 2 -90.3121 3 -90.2619 4 -89.9513 5 -90.0877
6 -90.2249 7 -90.4519 8 -90.1884 9 -90.2500 10 -90.2947
11 -89.9224 12 -90.4708 13 -90.2116 14 -90.3956 15 -90.4756
16 -90.2941 17 -91.2193 18 -89.9663 19 -90.4208 20 -90.1966
21 -90.5009 22 -90.2590 23 -90.1805 24 -90.6718 25 -89.9440
26 -90.6119 27 -90.1898 28 -91.2193 29 -90.8216 30 -90.6775
31 -90.5368 32 -75.4348 33 -76.3614 34 -76.1596 35 -76.0298
36 -76.4494 37 -76.1447 38 -76.1498 39 -75.9972 40 -76.0619
41 -76.2624 42 -76.0704 43 -75.7391 44 -76.2130 45 -76.3458
46 -76.2155 47 -76.7861 48 -75.4639 49 -75.9892 50 -76.1085
51 -76.2356 52 -76.4144 53 -76.2036 54 -76.1671 55 -76.2378
56 -76.0488 57 -76.3653 58 -76.0495 59 -76.3789 60 -76.1293
61 -76.0795 62 -76.5389 63 -75.4651 64 -76.5363 65 -76.1417
66 -76.9706 67 -76.5032 68 -76.4516 69 -76.1241 70 -76.6336
71 -76.0726 72 -76.3960 73 -76.0575 74 -76.5782 75 -76.2898
76 -76.8126 77 -76.3053 78 -76.4138 79 -75.4912 80 -76.1305
81 -76.0941 82 -76.5579 83 -76.4838 84 -76.2662 85 -76.1685
86 -76.9756 87 -76.0474 88 -76.5608 89 -76.0391 90 -76.5151
91 -76.1921 92 -76.3157 93 -76.2012 94 -76.3901 95 -76.5992
96 -76.5921 97 -76.3167 98 -76.4238 99 -76.0938 100 -76.4077
101 -74.5600 102 -38.9225 103 -40.6570 104 -38.9578 105 -40.6065
106 -38.9380 107 -40.7071 108 -38.9662 109 -40.6841 110 -40.5124
111 -40.3420 112 -40.5733 113 -40.3070 114 -40.1569 115 -40.6361
116 -38.6276 117 -38.5307
E-fermi : -1.1062 XC(G=0): -6.1455 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8996 2.00000
3 -21.8864 2.00000
4 -21.7646 2.00000
5 -21.6574 2.00000
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160 -5.4083 2.00000
161 -5.3965 2.00000
162 -5.3773 2.00000
163 -5.3624 2.00000
164 -5.3321 2.00000
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184 -4.8099 2.00000
185 -4.7544 2.00000
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195 -4.5480 2.00000
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200 -4.4477 2.00000
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202 -4.4085 2.00000
203 -4.3602 2.00000
204 -4.3508 2.00000
205 -4.3309 2.00000
206 -4.3086 2.00000
207 -4.2975 2.00000
208 -4.2714 2.00000
209 -4.2610 2.00000
210 -4.2282 2.00000
211 -4.2082 2.00000
212 -4.1700 2.00000
213 -4.1411 2.00000
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215 -4.0866 2.00000
216 -4.0734 2.00000
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218 -3.9879 2.00000
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231 -3.7201 2.00000
232 -3.7050 2.00000
233 -3.6893 2.00000
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240 -3.5058 2.00000
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244 -3.4363 2.00000
245 -3.4053 2.00000
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247 -3.3576 2.00000
248 -3.3342 2.00000
249 -3.3152 2.00000
250 -3.2985 2.00000
251 -3.2683 2.00000
252 -3.2495 2.00000
253 -3.2346 2.00000
254 -3.2054 2.00000
255 -3.1936 2.00000
256 -3.1715 2.00000
257 -3.1518 2.00000
258 -3.1302 2.00000
259 -3.1035 2.00000
260 -3.0921 2.00000
261 -3.0860 2.00000
262 -3.0632 2.00000
263 -3.0403 2.00000
264 -3.0185 2.00000
265 -3.0047 2.00000
266 -2.9775 2.00000
267 -2.9718 2.00000
268 -2.9494 2.00000
269 -2.8830 2.00000
270 -2.8528 2.00000
271 -2.8191 2.00000
272 -2.7659 2.00000
273 -2.7322 2.00000
274 -2.7001 2.00000
275 -2.6650 2.00000
276 -2.5580 2.00000
277 -2.5014 2.00000
278 -2.4804 2.00000
279 -2.4231 2.00000
280 -1.2745 1.99996
281 2.5331 -0.00000
282 3.1361 -0.00000
283 3.6229 -0.00000
284 4.0283 -0.00000
285 4.3492 0.00000
286 4.4721 0.00000
287 4.5038 0.00000
288 4.5613 0.00000
289 4.6139 0.00000
290 4.8271 0.00000
291 4.8423 0.00000
292 5.1270 0.00000
293 5.1515 0.00000
294 5.1841 0.00000
295 5.2338 0.00000
296 5.2798 0.00000
297 5.3424 0.00000
298 5.3866 0.00000
299 5.4557 0.00000
300 5.4835 0.00000
301 5.5958 0.00000
302 5.6275 0.00000
303 5.7106 0.00000
304 5.7236 0.00000
305 5.8503 0.00000
306 5.9051 0.00000
307 5.9857 0.00000
308 6.0095 0.00000
309 6.0812 0.00000
310 6.1269 0.00000
311 6.1888 0.00000
312 6.2159 0.00000
313 6.2437 0.00000
314 6.2583 0.00000
315 6.3199 0.00000
316 6.3459 0.00000
317 6.3528 0.00000
318 6.4036 0.00000
319 6.4426 0.00000
320 6.5059 0.00000
321 6.5386 0.00000
322 6.5537 0.00000
323 6.5731 0.00000
324 6.5943 0.00000
325 6.6244 0.00000
326 6.6530 0.00000
327 6.6643 0.00000
328 6.7315 0.00000
329 6.7630 0.00000
330 6.7960 0.00000
331 6.8141 0.00000
332 6.8350 0.00000
333 6.8410 0.00000
334 6.8740 0.00000
335 6.8910 0.00000
336 6.9272 0.00000
337 6.9725 0.00000
338 7.0215 0.00000
339 7.0333 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4639 2.00000
2 -21.9753 2.00000
3 -21.8202 2.00000
4 -21.7273 2.00000
5 -21.7109 2.00000
6 -21.6178 2.00000
7 -21.5596 2.00000
8 -21.5228 2.00000
9 -21.4455 2.00000
10 -21.3995 2.00000
11 -21.3693 2.00000
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14 -21.2911 2.00000
15 -21.2646 2.00000
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17 -21.2157 2.00000
18 -21.1927 2.00000
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20 -20.9828 2.00000
21 -20.8726 2.00000
22 -20.8294 2.00000
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29 -20.6044 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 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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-0.081 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57702.30491 57633.76037-69285.31667 -95.10804 444.19240 -181.38870
Hartree 67625.41545 67322.47049-56978.70585 -6.89025 472.56549 -120.32260
E(xc) -2611.01164 -2609.54384 -2611.13489 0.57776 -0.12659 -0.40399
Local ************************118359.06285 106.46805 -936.51952 270.33672
n-local -800.02465 -795.00421 -781.27150 -10.88229 -4.56966 0.28449
augment 335.27059 332.06433 329.81797 0.96290 1.66422 1.93223
Kinetic 10530.16472 10478.43749 10442.52350 12.39277 25.20044 27.30065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4087748 -24.1597813 -41.4273925 7.5209020 2.4067817 -2.2612019
in kB -12.5385244 -17.4008804 -29.8377329 5.4168668 1.7334644 -1.6286117
external PRESSURE = -19.9257126 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
-----------------------------------------------------------------------------------------------
0.479E+01 0.112E+02 0.735E+02 -.430E+01 -.103E+02 -.735E+02 -.461E+00 -.769E+00 -.204E-01 -.399E-04 -.120E-03 -.232E-03
0.237E+01 0.783E+01 0.231E+03 -.252E+01 -.762E+01 -.231E+03 0.806E-01 -.258E+00 -.298E+00 -.303E-05 -.449E-04 0.184E-03
0.457E+02 0.563E+02 -.458E+03 -.456E+02 -.574E+02 0.458E+03 -.130E+00 0.111E+01 0.271E+00 0.474E-04 -.264E-03 0.444E-03
0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.141E-04 -.937E-06 0.105E-03
0.178E+02 -.318E+00 -.772E+02 -.150E+02 0.168E+01 0.778E+02 -.286E+01 -.827E+00 -.114E+01 -.848E-04 -.391E-04 -.407E-03
0.816E+01 0.284E+00 0.375E+03 -.798E+01 -.997E-01 -.376E+03 -.184E+00 -.168E+00 0.297E+00 -.351E-04 -.573E-04 0.384E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.105E-04 -.472E-04 -.585E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.304E-04 -.351E-04 -.101E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.137E-04 0.742E-04 -.148E-03
-.348E+02 0.365E+02 -.265E+02 0.407E+02 -.393E+02 0.221E+02 -.588E+01 0.274E+01 0.437E+01 0.188E-04 -.611E-04 -.410E-06
0.449E+02 0.547E+02 -.975E+02 -.507E+02 -.593E+02 0.943E+02 0.581E+01 0.465E+01 0.324E+01 -.112E-04 -.106E-03 0.642E-04
0.457E+02 -.772E+02 -.147E+03 -.505E+02 0.839E+02 0.146E+03 0.484E+01 -.675E+01 0.410E+00 -.796E-04 -.365E-04 0.149E-03
-.249E+02 0.751E+02 -.164E+03 0.274E+02 -.829E+02 0.164E+03 -.246E+01 0.777E+01 -.561E+00 0.423E-04 -.244E-04 0.265E-03
0.334E+02 0.138E+01 -.200E+03 -.375E+02 -.429E+01 0.206E+03 0.422E+01 0.295E+01 -.643E+01 0.414E-05 0.516E-04 0.333E-03
-.897E+02 0.643E+01 -.163E+03 0.976E+02 -.695E+01 0.164E+03 -.803E+01 0.575E+00 -.178E+01 -.480E-04 0.709E-04 0.149E-03
-.549E+02 0.230E+02 -.130E+03 0.628E+02 -.272E+02 0.131E+03 -.744E+01 0.401E+01 -.979E+00 -.146E-03 0.759E-04 0.135E-03
0.322E+02 -.254E+02 -.606E+02 -.336E+02 0.255E+02 0.530E+02 0.130E+01 -.716E-01 0.792E+01 -.687E-04 0.722E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.225E+02 0.999E+02 0.391E-12 0.483E-12 0.237E-11 0.136E+03 0.226E+02 -.999E+02 -.586E-03 0.985E-03 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.032614 0.096356 0.036237
3.64319 1.18663 7.19093 -0.076900 -0.052340 -0.091958
2.93608 0.85123 14.24873 -0.002832 0.011993 -0.011818
0.98016 3.85214 3.50165 -0.002332 -0.023991 -0.041193
0.91191 3.70066 10.83196 -0.045630 0.537892 -0.589679
3.42637 3.59238 5.35134 -0.005850 0.016023 -0.094760
3.36510 3.35993 12.56181 -0.004243 -0.027304 -0.059519
1.25716 6.12920 8.94385 -0.105789 -0.201572 0.230418
3.70061 6.06168 7.17946 -0.044238 -0.001372 0.032564
3.25670 5.74031 14.50113 0.056914 -0.007780 0.058367
1.10768 8.70983 3.42919 -0.001990 -0.006887 -0.052223
0.86185 8.51466 10.85531 0.468254 -0.322427 -0.015012
3.50580 8.47334 5.34819 -0.025610 -0.029017 -0.098026
3.38518 8.15573 12.63908 0.009413 0.029817 -0.047470
6.08976 1.66641 9.05526 0.029696 -0.049191 -0.239479
8.47391 0.94253 7.21552 0.069402 -0.039314 -0.128112
7.93759 1.18692 14.44867 0.030922 -0.006537 0.004880
5.81565 3.57445 3.47499 0.049913 -0.007441 -0.026392
5.84833 4.11701 10.79491 -0.266672 0.865903 -0.207113
8.25403 3.36542 5.37144 0.011968 0.065453 -0.101777
8.17822 3.44431 12.55496 0.017665 0.027961 0.012473
6.16166 6.59339 9.01815 -0.055284 -0.088728 0.092182
8.53625 5.87040 7.14229 0.066601 0.021709 0.011228
7.98942 6.37918 15.21412 -0.001917 0.003317 0.032098
5.88685 8.45173 3.45303 0.041293 0.001408 -0.014292
5.75108 8.99104 10.84739 0.406857 -0.654249 0.604044
8.35242 8.26439 5.29994 0.009307 0.011208 -0.124971
8.21104 8.34216 12.75520 0.020918 0.029413 0.003604
9.41419 3.76430 15.25358 -0.022952 0.010692 -0.012422
5.29362 2.07995 15.16859 0.030450 0.017715 0.008321
5.56045 4.97712 16.23556 0.214208 -0.066166 0.092650
0.69799 0.14651 2.41642 -0.012383 -0.017408 0.025170
0.79461 0.27824 10.26788 -0.091628 -0.040568 0.034704
2.93808 2.34424 6.28344 0.006561 0.003176 0.042500
2.90623 1.81013 12.92168 -0.032620 0.014663 -0.016364
1.50512 2.61629 2.51596 0.002484 0.039356 0.015497
1.52236 2.69321 9.71735 -0.028421 -0.172874 -0.064576
4.07524 4.76882 6.27120 0.022077 -0.068168 -0.002730
3.51106 4.24309 13.93340 -0.005901 0.031105 0.023497
4.53334 3.00847 4.30796 0.030420 -0.021684 0.016953
4.37021 3.65170 11.25589 -0.487545 -0.665886 1.179101
2.17067 4.24195 4.54961 -0.035434 0.019792 0.025174
1.94038 3.96839 12.02334 0.018509 0.009227 0.009131
2.60550 0.68284 8.34240 0.017357 -0.005373 -0.004342
1.46411 0.68006 14.92348 -0.007530 -0.011345 0.007031
0.13701 1.40821 7.86991 -0.029196 0.023191 -0.009014
8.73017 2.24751 15.43413 -0.005868 -0.013148 -0.007183
0.49536 5.06854 2.56549 -0.005808 -0.018924 0.028351
0.69133 5.13438 10.09884 -0.291244 0.165267 -0.477037
3.00486 7.23003 6.27931 -0.012111 0.048261 -0.002826
3.76499 6.71306 13.27974 -0.057704 -0.037899 0.005910
1.61609 7.42942 2.49391 0.004157 0.005943 0.027381
1.40408 7.58213 9.65039 -0.057167 0.127701 -0.022261
4.11017 9.66701 6.28089 0.020559 -0.020384 0.031527
3.66787 9.20681 13.84511 -0.016756 0.009947 -0.000498
4.64460 7.88531 4.34328 0.010777 0.003853 0.038887
4.28641 8.47814 11.32577 0.168774 -0.078562 0.014998
2.27596 9.10900 4.49739 -0.010260 0.024719 0.040774
1.83485 8.36054 12.16347 -0.020455 0.007016 0.017034
2.70045 5.62431 8.39224 0.067846 0.016989 -0.066908
0.28041 6.25708 7.65577 -0.017193 0.059730 -0.080826
8.98281 5.22367 15.92424 0.020767 -0.090649 0.014644
5.43753 9.62382 2.44379 0.011262 -0.012686 0.018496
5.60880 0.78033 10.33861 0.069453 -0.060906 0.259415
7.96584 1.89758 6.00423 -0.024901 0.020146 0.048049
7.65848 1.96385 13.03066 -0.000948 -0.003774 0.009277
6.33914 2.30596 2.53196 -0.011544 0.025659 0.011485
6.42018 3.16217 9.60558 0.085014 -0.052393 0.207052
8.56655 4.33340 6.63840 -0.011962 -0.087354 -0.027518
9.01677 4.17023 13.72238 0.025502 -0.005181 0.001368
9.50238 3.20729 4.35038 0.047599 -0.033697 0.008856
9.22310 3.17975 11.40751 1.104351 -0.320429 -1.747616
6.98005 3.94776 4.55312 -0.039800 0.011470 0.020554
6.88362 4.24483 12.04887 0.017479 -0.009128 0.008724
7.39455 0.94838 8.42524 -0.094629 0.025931 0.090234
6.50713 0.94006 15.22632 0.026622 -0.028630 -0.007003
4.95317 1.81032 7.91203 0.081309 0.016696 0.099179
3.82989 1.46563 15.49017 -0.054061 0.007382 -0.001797
5.40081 4.76328 2.47208 -0.006849 -0.004452 -0.003199
5.72889 5.64051 10.25825 -0.198727 0.061555 -0.331741
8.05086 6.77733 5.88571 -0.033640 0.038746 0.011601
8.23267 7.00082 13.70217 0.033907 0.031559 -0.095405
6.37924 7.16884 2.51406 0.011155 0.019399 0.019468
6.31915 8.09314 9.62248 -0.008128 0.132336 -0.036051
8.66875 9.20291 6.59193 0.011972 -0.018099 0.029071
8.65314 9.53944 13.90362 0.010869 -0.007164 -0.014160
9.59971 8.13111 4.27945 0.059016 -0.028033 0.026664
9.12757 8.07245 11.38136 -0.627674 0.492095 1.561083
7.08244 8.86113 4.48485 -0.048453 0.037980 0.007094
6.76150 8.82831 12.16247 -0.018803 -0.011581 -0.020340
7.56425 6.05952 8.42406 -0.027077 -0.005567 0.004850
6.56164 5.60078 15.10640 -0.024988 -0.017845 -0.094318
5.06937 6.63853 7.82524 0.015719 0.022642 -0.037598
4.13005 5.70468 15.92017 -0.136497 0.043712 -0.102808
5.57214 3.33821 16.14433 0.017648 0.082685 -0.065751
5.25479 2.53682 13.58172 -0.061596 -0.016533 -0.072174
8.05909 7.55373 16.35117 -0.043167 -0.024966 -0.001387
1.19247 3.56297 15.77522 0.021456 0.014678 0.000882
1.76277 6.30242 14.84123 0.055145 -0.084766 0.044900
6.06242 5.31308 17.76604 -0.103626 0.098586 -0.130993
3.73712 6.62618 18.65385 -0.602741 0.332761 -0.185920
1.00570 1.09031 2.51267 0.003504 -0.016321 -0.014590
1.94674 2.90037 1.69924 0.007743 -0.015672 -0.006758
0.93543 5.96285 2.56643 0.010738 0.011745 -0.013006
2.04724 7.67811 1.65985 0.000590 -0.016876 0.000183
5.77267 0.81621 2.53088 0.003066 -0.015546 -0.029048
6.71537 2.57148 1.67677 0.000305 -0.012420 0.001580
5.77530 5.68547 2.53725 0.013587 0.018774 -0.012509
6.76885 7.42156 1.66092 0.003823 -0.019714 0.002388
6.00524 2.18330 13.05410 0.013513 -0.023144 -0.039565
0.77773 0.12010 14.50922 0.003150 0.001116 0.002035
7.48411 8.33283 16.27177 -0.003727 -0.037491 -0.020943
1.46591 2.62463 15.82835 0.012625 -0.014713 0.001695
1.28323 5.93510 15.60700 0.095954 0.032271 0.031840
7.01663 5.23401 17.94590 -0.141338 0.051613 0.004359
4.58281 6.16605 18.74086 0.416861 -0.161633 0.105779
3.60164 6.62283 17.68169 -0.035278 0.025570 0.367495
-----------------------------------------------------------------------------------
total drift: 0.047248 0.087454 0.018629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1156657415 eV
energy without entropy= -847.1272615899 energy(sigma->0) = -847.11953102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.963 0.486 2.071
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.624 0.958 0.476 2.058
30 0.629 0.979 0.496 2.104
31 0.624 0.969 0.490 2.083
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 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
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 1.235 2.986 0.006 4.227
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 2.997 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.991 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 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 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 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 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 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.970 0.006 4.214
95 1.233 2.990 0.005 4.229
96 1.244 2.987 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.010 4.214
100 1.239 2.963 0.010 4.213
101 1.249 2.939 0.015 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.157
116 0.158 0.006 0.000 0.164
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1051.110
User time (sec): 862.043
System time (sec): 189.067
Elapsed time (sec): 1052.252
Maximum memory used (kb): 942652.
Average memory used (kb): N/A
Minor page faults: 301899
Major page faults: 0
Voluntary context switches: 22380