./iterations/neb0_image02_iter17_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 00:59:56
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 1.59 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 0.331 0.590 0.618- 39 1.62 99 1.64 51 1.64 94 1.68
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 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 57 1.62 51 1.62 55 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 0.814 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 1.58 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 0.818 0.656 0.650- 92 1.63 97 1.64 82 1.66 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 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.649- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.568 0.513 0.696- 92 1.64 95 1.65 94 1.66 100 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 0.359 0.436 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 1.59 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.658- 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 0.379 0.687 0.565- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 12 1.63 14 1.63
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 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.427 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 1.58 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 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 30 1.62 3 1.64
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 0.840 0.718 0.585- 28 1.64 24 1.66
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 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.648- 24 1.63 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.588 0.680- 31 1.66 10 1.68
95 0.568 0.344 0.691- 30 1.62 31 1.65
96 0.540 0.264 0.581- 110 0.98 30 1.66
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.63
99 0.174 0.642 0.630- 114 0.97 10 1.64
100 0.631 0.531 0.762- 115 0.99 31 1.67
101 0.375 0.684 0.794- 117 0.94 116 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 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.731 0.533 0.770- 100 0.99
116 0.463 0.632 0.798- 101 1.00
117 0.360 0.688 0.755- 101 0.94
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
0.302537820 0.087898860 0.608698780
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345067830 0.345358070 0.536150420
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.330995200 0.589852370 0.618382070
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345925350 0.838754750 0.539112810
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814471590 0.121190300 0.616725530
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838649920 0.352512640 0.535809680
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817918330 0.655584310 0.650397110
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841649200 0.855255430 0.544475760
0.964948290 0.386090250 0.651050070
0.543350530 0.215359930 0.648509160
0.568425840 0.512702700 0.696322100
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299342380 0.186070700 0.551980530
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358834790 0.436485560 0.594838930
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198692040 0.407108800 0.513289010
0.267386660 0.070075480 0.356091680
0.151874070 0.069154240 0.637745760
0.014060210 0.144516440 0.335923740
0.897177680 0.229363720 0.658488500
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378979890 0.687413510 0.564787580
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376973030 0.944746630 0.591210090
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.186952860 0.862999870 0.519533380
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919909990 0.535347350 0.679704740
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785196330 0.200453590 0.556109740
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923991040 0.427199300 0.585736200
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706030540 0.435193530 0.514378340
0.758857240 0.097326340 0.359627710
0.668063050 0.097996290 0.650587600
0.508313220 0.185781620 0.337721450
0.392893370 0.151046990 0.661789580
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839719190 0.717791140 0.584920530
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886872980 0.977796640 0.593639400
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693189910 0.905830500 0.519080680
0.776272950 0.621851440 0.359577360
0.668782120 0.579913710 0.647551360
0.520238550 0.681272050 0.334016810
0.421535320 0.587947870 0.679528500
0.568361530 0.344291270 0.690650090
0.539869060 0.264402720 0.580838170
0.827979000 0.777592350 0.698387620
0.121186030 0.366821660 0.673995480
0.173761010 0.642416810 0.629539510
0.631102190 0.531364150 0.762006710
0.374848350 0.684369740 0.794481850
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
0.615238100 0.224928280 0.558238100
0.081944020 0.012368230 0.619514650
0.766801190 0.855748680 0.694396980
0.149933300 0.270604230 0.675992580
0.126172150 0.610843620 0.663583530
0.730939010 0.532752210 0.769890470
0.463321370 0.632410630 0.797945610
0.360485190 0.687914050 0.754714770
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
0.30253782 0.08789886 0.60869878
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34506783 0.34535807 0.53615042
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33099520 0.58985237 0.61838207
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34592535 0.83875475 0.53911281
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81447159 0.12119030 0.61672553
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83864992 0.35251264 0.53580968
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81791833 0.65558431 0.65039711
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84164920 0.85525543 0.54447576
0.96494829 0.38609025 0.65105007
0.54335053 0.21535993 0.64850916
0.56842584 0.51270270 0.69632210
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29934238 0.18607070 0.55198053
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35883479 0.43648556 0.59483893
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19869204 0.40710880 0.51328901
0.26738666 0.07007548 0.35609168
0.15187407 0.06915424 0.63774576
0.01406021 0.14451644 0.33592374
0.89717768 0.22936372 0.65848850
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37897989 0.68741351 0.56478758
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37697303 0.94474663 0.59121009
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18695286 0.86299987 0.51953338
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91990999 0.53534735 0.67970474
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78519633 0.20045359 0.55610974
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92399104 0.42719930 0.58573620
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70603054 0.43519353 0.51437834
0.75885724 0.09732634 0.35962771
0.66806305 0.09799629 0.65058760
0.50831322 0.18578162 0.33772145
0.39289337 0.15104699 0.66178958
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83971919 0.71779114 0.58492053
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88687298 0.97779664 0.59363940
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69318991 0.90583050 0.51908068
0.77627295 0.62185144 0.35957736
0.66878212 0.57991371 0.64755136
0.52023855 0.68127205 0.33401681
0.42153532 0.58794787 0.67952850
0.56836153 0.34429127 0.69065009
0.53986906 0.26440272 0.58083817
0.82797900 0.77759235 0.69838762
0.12118603 0.36682166 0.67399548
0.17376101 0.64241681 0.62953951
0.63110219 0.53136415 0.76200671
0.37484835 0.68436974 0.79448185
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
0.61523810 0.22492828 0.55823810
0.08194402 0.01236823 0.61951465
0.76680119 0.85574868 0.69439698
0.14993330 0.27060423 0.67599258
0.12617215 0.61084362 0.66358353
0.73093901 0.53275221 0.76989047
0.46332137 0.63241063 0.79794561
0.36048519 0.68791405 0.75471477
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94802533 0.85651462 14.26040023
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36245136 3.36527955 12.56076047
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.22532315 5.74771025 14.48725725
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37080731 8.17309469 12.63016240
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93647180 1.18091706 14.44844836
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17207319 3.43499597 12.55277772
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97005794 6.38822330 15.23729537
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20129913 8.33388259 12.75580387
9.40276492 3.76218694 15.25259270
5.29458144 2.09853607 15.19306508
5.53892328 4.99593917 16.31321134
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91688794 1.81313244 12.93162322
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49660102 4.25325497 13.93569610
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93611882 3.96699842 12.02517067
2.60550118 0.68283790 8.34240193
1.47990954 0.67386104 14.94090359
0.13700719 1.40821444 7.86991389
8.74238641 2.23499348 15.42685786
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69290132 6.69837721 13.23166269
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67334584 9.20591348 13.85068080
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82172849 8.40934689 12.17146178
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96389731 5.21659589 15.92390514
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65120430 1.95328393 13.02836103
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00366437 4.16276668 13.72244026
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.87978751 4.24066502 12.05069115
7.39454778 0.94837900 8.42524291
6.50982014 0.95490721 15.24175810
4.95316668 1.81031556 7.91203006
3.82847872 1.47185021 15.50419451
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18249250 6.99438656 13.70333100
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64197412 9.52796336 13.90759390
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75466430 8.82670226 12.16085607
7.56425203 6.05951942 8.42406333
6.51682699 5.65086476 15.17062605
5.06937091 6.63853286 7.82523894
4.10757505 5.72915219 15.91977625
5.53829662 3.35488431 16.18032930
5.26065688 2.57642471 13.60769078
8.06809233 7.57710869 16.36160168
1.18087546 3.57442764 15.79015043
1.69318288 6.25991497 14.74865019
6.14966169 5.17778231 17.85204936
3.65264227 6.66871774 18.61286655
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
5.99507692 2.19177314 13.07822357
0.79848875 0.12051999 14.51379098
7.47195617 8.33868898 16.26811024
1.46099805 2.63685421 15.83693785
1.22946180 5.95225570 15.54622259
7.12250361 5.19130801 18.03674757
4.51475169 6.16241155 18.69401441
3.51268305 6.70325464 17.68121612
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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 1348
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) : 0.4229197E+04 (-0.2386165E+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 = 45837.22610285
-Hartree energ DENC = -75946.73289632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63960302
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01858554
eigenvalues EBANDS = -1933.97701570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.19712471 eV
energy without entropy = 4229.21571025 energy(sigma->0) = 4229.20331989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4659313E+04 (-0.4559280E+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 = 45837.22610285
-Hartree energ DENC = -75946.73289632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63960302
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172537
eigenvalues EBANDS = -6593.31983727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11538594 eV
energy without entropy = -430.12711131 energy(sigma->0) = -430.11929440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129687E+03 (-0.5107568E+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 = 45837.22610285
-Hartree energ DENC = -75946.73289632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63960302
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01394843
eigenvalues EBANDS = -7106.29080591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.08413153 eV
energy without entropy = -943.09807996 energy(sigma->0) = -943.08878101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225848E+02 (-0.1221217E+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 = 45837.22610285
-Hartree energ DENC = -75946.73289632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63960302
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01370830
eigenvalues EBANDS = -7118.54905021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.34261596 eV
energy without entropy = -955.35632426 energy(sigma->0) = -955.34718539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4036403E+00 (-0.4030814E+00)
number of electron 559.9999576 magnetization
augmentation part 51.8848923 magnetization
Broyden mixing:
rms(total) = 0.81169E+01 rms(broyden)= 0.81112E+01
rms(prec ) = 0.84289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -75946.73289632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63960302
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01364145
eigenvalues EBANDS = -7118.95262369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.74625628 eV
energy without entropy = -955.75989773 energy(sigma->0) = -955.75080343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080925E+03 (-0.4713478E+02)
number of electron 559.9999648 magnetization
augmentation part 42.2350661 magnetization
Broyden mixing:
rms(total) = 0.37597E+01 rms(broyden)= 0.37574E+01
rms(prec ) = 0.37924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77252.42869256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59707530
PAW double counting = 45863.64249302 -45466.98861934
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5765.43086124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65373513 eV
energy without entropy = -847.66533097 energy(sigma->0) = -847.65760041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4608939E+00 (-0.1439529E+01)
number of electron 559.9999651 magnetization
augmentation part 41.5581661 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14606E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.2776 1.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77459.65317654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.68003232
PAW double counting = 65438.25381459 -65041.25101136
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5569.17736992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19284122 eV
energy without entropy = -847.20443707 energy(sigma->0) = -847.19670650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3310887E+00 (-0.9623483E-01)
number of electron 559.9999650 magnetization
augmentation part 41.7716960 magnetization
Broyden mixing:
rms(total) = 0.59410E+00 rms(broyden)= 0.59409E+00
rms(prec ) = 0.61134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0862 1.0862 2.5033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77556.46465284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.63790284
PAW double counting = 75427.41473304 -75030.46173095
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5475.94287428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86175250 eV
energy without entropy = -846.87334835 energy(sigma->0) = -846.86561778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4221707E-01 (-0.4123713E-01)
number of electron 559.9999650 magnetization
augmentation part 41.6965443 magnetization
Broyden mixing:
rms(total) = 0.85636E-01 rms(broyden)= 0.85592E-01
rms(prec ) = 0.95960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.5203 1.0366 1.0366 1.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77680.95350219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55907771
PAW double counting = 83260.29544419 -82863.91654520
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5356.75887963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81953543 eV
energy without entropy = -846.83113128 energy(sigma->0) = -846.82340071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6767765E-02 (-0.7074352E-02)
number of electron 559.9999650 magnetization
augmentation part 41.6542341 magnetization
Broyden mixing:
rms(total) = 0.59382E-01 rms(broyden)= 0.59353E-01
rms(prec ) = 0.67427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.5542 1.6693 1.0269 1.0269 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77703.75112070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09405443
PAW double counting = 82815.50891646 -82419.09483621
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.53818686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82630320 eV
energy without entropy = -846.83789904 energy(sigma->0) = -846.83016848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8725681E-04 (-0.6546151E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6672809 magnetization
Broyden mixing:
rms(total) = 0.33391E-01 rms(broyden)= 0.33388E-01
rms(prec ) = 0.42064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.5081 2.2446 1.0280 1.0280 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77714.63909174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20345444
PAW double counting = 82601.88769191 -82205.39355338
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5323.83958686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82621594 eV
energy without entropy = -846.83781179 energy(sigma->0) = -846.83008122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1226665E-02 (-0.6702784E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6680240 magnetization
Broyden mixing:
rms(total) = 0.11567E-01 rms(broyden)= 0.11555E-01
rms(prec ) = 0.20617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
2.9478 2.5203 1.1458 1.1458 0.8987 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77731.42337085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34182298
PAW double counting = 82285.74499916 -81889.18604506
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5307.25971852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82744260 eV
energy without entropy = -846.83903845 energy(sigma->0) = -846.83130789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3154782E-02 (-0.4224283E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6730399 magnetization
Broyden mixing:
rms(total) = 0.13217E-01 rms(broyden)= 0.13212E-01
rms(prec ) = 0.17365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
3.1039 2.5432 1.1553 1.1553 1.1423 1.1423 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77744.06741502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41369688
PAW double counting = 82186.20889822 -81789.60270008
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5294.73794708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83059739 eV
energy without entropy = -846.84219323 energy(sigma->0) = -846.83446267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3807956E-02 (-0.2771927E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6723307 magnetization
Broyden mixing:
rms(total) = 0.91642E-02 rms(broyden)= 0.91558E-02
rms(prec ) = 0.12070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
3.4759 2.4534 2.1843 1.1405 1.1405 0.8895 1.0364 1.0199 1.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77751.39698877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44010182
PAW double counting = 82235.56264550 -81838.95620306
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5287.43883050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83440534 eV
energy without entropy = -846.84600119 energy(sigma->0) = -846.83827062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4674477E-02 (-0.1176579E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6704599 magnetization
Broyden mixing:
rms(total) = 0.35901E-02 rms(broyden)= 0.35839E-02
rms(prec ) = 0.53946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
4.7670 2.7668 2.4881 1.0811 1.0811 1.0829 1.0829 0.9208 0.9208 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77760.04891324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47555932
PAW double counting = 82329.70368810 -81933.10344140
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.82084230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83907982 eV
energy without entropy = -846.85067567 energy(sigma->0) = -846.84294510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2159655E-02 (-0.4118836E-04)
number of electron 559.9999650 magnetization
augmentation part 41.6692917 magnetization
Broyden mixing:
rms(total) = 0.36370E-02 rms(broyden)= 0.36357E-02
rms(prec ) = 0.43133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
5.3123 2.8251 2.4721 1.0228 1.0228 1.0297 1.0297 1.1726 1.1390 0.9503
0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77764.20166375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48045425
PAW double counting = 82346.50126245 -81949.90486007
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.67130203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84123947 eV
energy without entropy = -846.85283532 energy(sigma->0) = -846.84510476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1044276E-02 (-0.2006559E-04)
number of electron 559.9999650 magnetization
augmentation part 41.6694411 magnetization
Broyden mixing:
rms(total) = 0.24547E-02 rms(broyden)= 0.24530E-02
rms(prec ) = 0.29244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
5.6490 2.8251 2.4577 1.3270 1.3270 1.3043 1.0554 1.0554 0.8710 0.8710
0.9919 0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77765.36779542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47572419
PAW double counting = 82331.62875688 -81935.03324194
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5273.50059714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84228375 eV
energy without entropy = -846.85387960 energy(sigma->0) = -846.84614903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7131279E-03 (-0.2860485E-05)
number of electron 559.9999650 magnetization
augmentation part 41.6696623 magnetization
Broyden mixing:
rms(total) = 0.12952E-02 rms(broyden)= 0.12949E-02
rms(prec ) = 0.16641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
6.9038 3.2188 2.5416 2.4766 0.9671 0.9671 1.1838 1.1838 1.0492 1.0492
0.8672 0.9589 0.9589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77766.06481243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47292354
PAW double counting = 82321.26032518 -81924.66564207
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.80066078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84299688 eV
energy without entropy = -846.85459273 energy(sigma->0) = -846.84686216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5369779E-03 (-0.3905793E-05)
number of electron 559.9999650 magnetization
augmentation part 41.6700018 magnetization
Broyden mixing:
rms(total) = 0.68847E-03 rms(broyden)= 0.68777E-03
rms(prec ) = 0.83452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
7.1191 3.4064 2.6101 2.4836 1.2451 1.2451 0.9881 0.9881 1.0276 1.0276
0.8737 0.8737 1.0827 1.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77766.76452436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47028018
PAW double counting = 82314.61464172 -81918.02077308
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.09802800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84353386 eV
energy without entropy = -846.85512970 energy(sigma->0) = -846.84739914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.9608486E-04 (-0.2946252E-05)
number of electron 559.9999650 magnetization
augmentation part 41.6697525 magnetization
Broyden mixing:
rms(total) = 0.64032E-03 rms(broyden)= 0.63927E-03
rms(prec ) = 0.71435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
7.3805 3.5424 2.8113 2.4765 1.2764 1.2764 0.9837 0.9837 1.1794 1.0500
1.0105 0.9088 0.9088 0.7819 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77766.89010864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47283901
PAW double counting = 82316.00849015 -81919.41444312
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5271.97527702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84362994 eV
energy without entropy = -846.85522579 energy(sigma->0) = -846.84749522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3585553E-04 (-0.3423677E-06)
number of electron 559.9999650 magnetization
augmentation part 41.6698803 magnetization
Broyden mixing:
rms(total) = 0.57435E-03 rms(broyden)= 0.57431E-03
rms(prec ) = 0.62030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
7.4589 3.7497 2.8244 2.4536 1.6467 1.2580 1.2580 1.0567 1.0567 0.8573
0.8925 0.8925 0.9496 0.9496 0.9799 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77766.93816118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47271554
PAW double counting = 82315.42072362 -81918.82564056
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5271.92817291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84366580 eV
energy without entropy = -846.85526164 energy(sigma->0) = -846.84753108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1972703E-04 (-0.2042512E-06)
number of electron 559.9999650 magnetization
augmentation part 41.6699178 magnetization
Broyden mixing:
rms(total) = 0.27490E-03 rms(broyden)= 0.27481E-03
rms(prec ) = 0.30748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9035
7.8459 4.6531 2.9282 2.4970 2.1860 0.9883 0.9883 1.2556 1.2556 0.9782
0.9782 0.8607 0.8607 1.0280 1.0280 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77766.97462657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47321749
PAW double counting = 82317.47871151 -81920.88308015
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5271.89277748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84368552 eV
energy without entropy = -846.85528137 energy(sigma->0) = -846.84755081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8628311E-05 (-0.1701913E-06)
number of electron 559.9999650 magnetization
augmentation part 41.6699178 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45837.22610285
-Hartree energ DENC = -77767.02804884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47390485
PAW double counting = 82317.96775380 -81921.37189786
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5271.84027579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84369415 eV
energy without entropy = -846.85529000 energy(sigma->0) = -846.84755943
--------------------------------------------------------------------------------------------------------
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 -90.2980 2 -90.2938 3 -90.2251 4 -89.9489 5 -90.0561
6 -90.2155 7 -90.4157 8 -90.1775 9 -90.2362 10 -90.2983
11 -89.9206 12 -90.4241 13 -90.2028 14 -90.3519 15 -90.4491
16 -90.2742 17 -91.1806 18 -89.9637 19 -90.3887 20 -90.1868
21 -90.4654 22 -90.2358 23 -90.1668 24 -90.6819 25 -89.9419
26 -90.5708 27 -90.1805 28 -91.1843 29 -90.7945 30 -90.6561
31 -90.7144 32 -75.4358 33 -76.2976 34 -76.1458 35 -76.0050
36 -76.4507 37 -76.1154 38 -76.1381 39 -75.8770 40 -76.0561
41 -76.2377 42 -76.0645 43 -75.7166 44 -76.1888 45 -76.3104
46 -76.1882 47 -76.7543 48 -75.4650 49 -75.9676 50 -76.0976
51 -76.1608 52 -76.4169 53 -76.2117 54 -76.1537 55 -76.2159
56 -76.0434 57 -76.3437 58 -76.0438 59 -76.3680 60 -76.1148
61 -76.0674 62 -76.5560 63 -75.4660 64 -76.5024 65 -76.1275
66 -76.9304 67 -76.5038 68 -76.4247 69 -76.1114 70 -76.5973
71 -76.0666 72 -76.3599 73 -76.0511 74 -76.5449 75 -76.2659
76 -76.7888 77 -76.2837 78 -76.3784 79 -75.4921 80 -76.1042
81 -76.0830 82 -76.5098 83 -76.4857 84 -76.2373 85 -76.1539
86 -76.9284 87 -76.0421 88 -76.5185 89 -76.0331 90 -76.4800
91 -76.1729 92 -76.2459 93 -76.1833 94 -76.3720 95 -76.5121
96 -76.5333 97 -76.3333 98 -76.3605 99 -76.1018 100 -76.3847
101 -74.8139 102 -38.9237 103 -40.6603 104 -38.9594 105 -40.6113
106 -38.9389 107 -40.7093 108 -38.9676 109 -40.6880 110 -40.4573
111 -40.3333 112 -40.5900 113 -40.2392 114 -40.1979 115 -40.4825
116 -38.4869 117 -39.2559
E-fermi : -1.3287 XC(G=0): -6.1505 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.1975 2.00000
255 -3.1791 2.00000
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258 -3.1252 2.00000
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262 -3.0465 2.00000
263 -3.0255 2.00000
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265 -2.9745 2.00000
266 -2.9614 2.00000
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270 -2.8360 2.00000
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275 -2.6510 2.00000
276 -2.5573 2.00000
277 -2.4981 2.00000
278 -2.4614 2.00000
279 -2.4210 2.00000
280 -1.4972 2.00010
281 2.5203 -0.00000
282 3.1356 -0.00000
283 3.5936 -0.00000
284 3.8937 -0.00000
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286 4.4647 0.00000
287 4.4953 0.00000
288 4.5576 0.00000
289 4.5941 0.00000
290 4.7906 0.00000
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295 5.2403 0.00000
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297 5.3604 0.00000
298 5.3793 0.00000
299 5.4336 0.00000
300 5.4643 0.00000
301 5.5866 0.00000
302 5.6294 0.00000
303 5.7091 0.00000
304 5.7276 0.00000
305 5.8605 0.00000
306 5.8891 0.00000
307 5.9469 0.00000
308 6.0048 0.00000
309 6.0603 0.00000
310 6.0983 0.00000
311 6.1992 0.00000
312 6.2272 0.00000
313 6.2442 0.00000
314 6.2506 0.00000
315 6.3305 0.00000
316 6.3526 0.00000
317 6.3717 0.00000
318 6.4157 0.00000
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320 6.4771 0.00000
321 6.5380 0.00000
322 6.5541 0.00000
323 6.5808 0.00000
324 6.5998 0.00000
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336 6.9247 0.00000
337 6.9688 0.00000
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339 7.0486 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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3 -21.7934 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
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -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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-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.010 -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 57472.94524 57440.44187-69076.34964 -78.54924 404.35682 -150.76443
Hartree 67421.57239 67145.18238-56799.61829 3.25759 443.82229 -103.33215
E(xc) -2610.57426 -2609.10444 -2610.59982 0.58727 -0.15014 -0.37364
Local ************************117975.99192 80.19748 -867.85347 223.61560
n-local -800.14664 -795.44396 -782.41567 -11.03395 -4.96092 0.89267
augment 335.41094 332.22541 329.63535 0.99866 1.73766 1.79827
Kinetic 10528.64913 10478.53314 10437.63483 13.78000 26.13052 24.88496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4131716 -25.3258357 -42.1241203 9.2378077 3.0827639 -3.2787261
in kB -15.4226578 -18.2407214 -30.3395453 6.6534537 2.2203349 -2.3614750
external PRESSURE = -21.3343082 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
-----------------------------------------------------------------------------------------------
0.475E+01 0.110E+02 0.734E+02 -.430E+01 -.102E+02 -.733E+02 -.440E+00 -.731E+00 -.548E-01 -.175E-04 -.974E-04 -.277E-03
0.230E+01 0.780E+01 0.231E+03 -.246E+01 -.759E+01 -.231E+03 0.835E-01 -.257E+00 -.312E+00 -.280E-04 -.668E-04 0.147E-03
0.435E+02 0.565E+02 -.457E+03 -.435E+02 -.575E+02 0.457E+03 -.610E-01 0.904E+00 -.903E-01 0.526E-04 -.286E-03 0.376E-03
0.243E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.916E-04 -.109E-04 0.170E-03
0.182E+02 0.151E+00 -.768E+02 -.154E+02 0.120E+01 0.774E+02 -.294E+01 -.829E+00 -.124E+01 -.994E-04 -.681E-04 -.468E-03
0.814E+01 0.283E+00 0.375E+03 -.796E+01 -.104E+00 -.375E+03 -.184E+00 -.166E+00 0.288E+00 -.732E-04 -.428E-04 0.357E-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 0.417E-05 -.603E-04 -.160E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.231E-04 -.973E-05 0.203E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.787E-05 0.742E-04 -.100E-03
-.336E+02 0.384E+02 -.275E+02 0.394E+02 -.414E+02 0.230E+02 -.575E+01 0.297E+01 0.438E+01 -.236E-04 -.381E-04 0.306E-04
0.459E+02 0.544E+02 -.961E+02 -.518E+02 -.591E+02 0.927E+02 0.582E+01 0.464E+01 0.338E+01 -.252E-04 -.114E-03 0.545E-04
0.477E+02 -.755E+02 -.145E+03 -.527E+02 0.821E+02 0.145E+03 0.501E+01 -.660E+01 0.538E+00 -.844E-04 -.315E-04 0.132E-03
-.255E+02 0.750E+02 -.163E+03 0.280E+02 -.827E+02 0.163E+03 -.251E+01 0.773E+01 -.508E+00 0.439E-04 -.565E-04 0.262E-03
0.314E+02 -.359E+01 -.201E+03 -.355E+02 0.106E+01 0.208E+03 0.414E+01 0.250E+01 -.677E+01 -.219E-05 0.537E-04 0.347E-03
-.878E+02 -.751E+00 -.159E+03 0.944E+02 0.958E+00 0.160E+03 -.758E+01 -.125E+00 -.172E+01 -.699E-04 0.651E-04 0.112E-03
-.512E+02 0.236E+02 -.128E+03 0.566E+02 -.267E+02 0.129E+03 -.638E+01 0.372E+01 -.866E+00 -.158E-03 0.811E-04 0.109E-03
0.320E+02 -.282E+02 -.546E+02 -.339E+02 0.287E+02 0.438E+02 0.158E+01 -.447E+00 0.911E+01 -.589E-04 0.655E-04 0.278E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.328E+02 0.956E+02 0.455E-12 0.394E-12 0.124E-11 0.138E+03 0.328E+02 -.956E+02 -.913E-03 0.933E-03 0.247E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.009603 0.070465 0.072689
3.64319 1.18663 7.19093 -0.077796 -0.051810 -0.075977
2.94803 0.85651 14.26040 -0.039801 -0.065165 -0.078759
0.98016 3.85214 3.50165 -0.003308 -0.025174 -0.028497
0.91191 3.70066 10.83196 -0.103754 0.517987 -0.610115
3.42637 3.59238 5.35134 -0.006112 0.013276 -0.082460
3.36245 3.36528 12.56076 0.042204 0.050714 0.166168
1.25716 6.12920 8.94385 -0.109410 -0.238578 0.230400
3.70061 6.06168 7.17946 -0.038897 -0.000949 0.040390
3.22532 5.74771 14.48726 0.148423 -0.108390 0.078393
1.10768 8.70983 3.42919 -0.003160 -0.005886 -0.039358
0.86185 8.51466 10.85531 0.308026 -0.152827 -0.064168
3.50580 8.47334 5.34819 -0.024607 -0.026536 -0.086047
3.37081 8.17309 12.63016 0.048408 -0.110190 0.103889
6.08976 1.66641 9.05526 0.028386 -0.053488 -0.224004
8.47391 0.94253 7.21552 0.076044 -0.034984 -0.109546
7.93647 1.18092 14.44845 -0.002061 -0.026291 -0.020808
5.81565 3.57445 3.47499 0.049803 -0.008547 -0.014010
5.84833 4.11701 10.79491 -0.289744 0.859513 -0.212305
8.25403 3.36542 5.37144 0.011362 0.061182 -0.089015
8.17207 3.43500 12.55278 0.045369 -0.003683 -0.009344
6.16166 6.59339 9.01815 -0.055578 -0.082872 0.106751
8.53625 5.87040 7.14229 0.060241 0.021338 0.021017
7.97006 6.38822 15.23730 -0.108129 -0.015312 -0.142209
5.88685 8.45173 3.45303 0.041204 0.002209 -0.001597
5.75108 8.99104 10.84739 0.351740 -0.638697 0.546919
8.35242 8.26439 5.29994 0.008874 0.012570 -0.111512
8.20130 8.33388 12.75580 0.028762 0.071057 -0.050099
9.40276 3.76219 15.25259 0.133150 -0.055963 -0.006484
5.29458 2.09854 15.19307 -0.087466 0.087486 -0.043655
5.53892 4.99594 16.31321 0.557777 -0.216268 -0.186200
0.69799 0.14651 2.41642 -0.012695 -0.016521 0.020268
0.79461 0.27824 10.26788 -0.113680 0.004597 -0.063085
2.93808 2.34424 6.28344 0.006136 0.007730 0.034751
2.91689 1.81313 12.93162 -0.012451 0.020533 -0.038899
1.50512 2.61629 2.51596 0.002709 0.037960 0.010710
1.52236 2.69321 9.71735 -0.023206 -0.163175 -0.068165
4.07524 4.76882 6.27120 0.020723 -0.069921 -0.007808
3.49660 4.25325 13.93570 0.059755 -0.203190 -0.089368
4.53334 3.00847 4.30796 0.032891 -0.021116 0.010452
4.37021 3.65170 11.25589 -0.524293 -0.675954 1.194934
2.17067 4.24195 4.54961 -0.039008 0.020619 0.018576
1.93612 3.96700 12.02517 0.025430 -0.008491 -0.014151
2.60550 0.68284 8.34240 0.026877 -0.005222 -0.016305
1.47991 0.67386 14.94090 -0.030143 0.016162 0.002708
0.13701 1.40821 7.86991 -0.037078 0.027219 -0.026636
8.74239 2.23499 15.42686 -0.020748 0.024725 0.020210
0.49536 5.06854 2.56549 -0.006091 -0.016983 0.023039
0.69133 5.13438 10.09884 -0.286233 0.177280 -0.486879
3.00486 7.23003 6.27931 -0.013691 0.049988 -0.007529
3.69290 6.69838 13.23166 0.161284 0.151473 0.141915
1.61609 7.42942 2.49391 0.004655 0.003854 0.021987
1.40408 7.58213 9.65039 -0.027246 0.136470 0.052249
4.11017 9.66701 6.28089 0.019990 -0.025305 0.023715
3.67335 9.20591 13.85068 -0.000631 -0.015044 -0.028529
4.64460 7.88531 4.34328 0.012971 0.003493 0.032388
4.28641 8.47814 11.32577 0.120410 -0.037366 -0.038396
2.27596 9.10900 4.49739 -0.013847 0.024317 0.033914
1.82173 8.40935 12.17146 0.057630 -0.048308 -0.001717
2.70045 5.62431 8.39224 0.065594 0.020899 -0.069363
0.28041 6.25708 7.65577 -0.012813 0.065310 -0.079039
8.96390 5.21660 15.92391 -0.091906 0.091410 0.030797
5.43753 9.62382 2.44379 0.010491 -0.011915 0.013489
5.60880 0.78033 10.33861 0.066634 -0.051665 0.244666
7.96584 1.89758 6.00423 -0.026697 0.024590 0.039510
7.65120 1.95328 13.02836 0.022352 0.023440 -0.007779
6.33914 2.30596 2.53196 -0.011640 0.024343 0.007181
6.42018 3.16217 9.60558 0.083894 -0.052019 0.199939
8.56655 4.33340 6.63840 -0.011635 -0.087707 -0.032596
9.00366 4.16277 13.72244 0.026871 0.024995 0.030142
9.50238 3.20729 4.35038 0.050854 -0.032279 0.001964
9.22310 3.17975 11.40751 1.050003 -0.331209 -1.715484
6.98005 3.94776 4.55312 -0.043442 0.012327 0.014026
6.87979 4.24067 12.05069 0.031926 -0.000474 -0.009309
7.39455 0.94838 8.42524 -0.093378 0.025534 0.082618
6.50982 0.95491 15.24176 -0.075319 0.024934 -0.012376
4.95317 1.81032 7.91203 0.077161 0.017125 0.090955
3.82848 1.47185 15.50419 0.148391 0.023633 0.013322
5.40081 4.76328 2.47208 -0.007624 -0.002385 -0.008157
5.72889 5.64051 10.25825 -0.191520 0.058807 -0.334608
8.05086 6.77733 5.88571 -0.033565 0.040491 0.006049
8.18249 6.99439 13.70333 0.120631 -0.073719 0.130508
6.37924 7.16884 2.51406 0.011077 0.017567 0.014428
6.31915 8.09314 9.62248 -0.013722 0.123458 -0.049052
8.66875 9.20291 6.59193 0.010899 -0.023971 0.020426
8.64197 9.52796 13.90759 0.029136 0.011999 -0.012722
9.59971 8.13111 4.27945 0.062299 -0.027778 0.019778
9.12757 8.07245 11.38136 -0.738078 0.419048 1.658239
7.08244 8.86113 4.48485 -0.052244 0.037746 0.000133
6.75466 8.82670 12.16086 0.052140 -0.007711 0.009536
7.56425 6.05952 8.42406 -0.022213 -0.007015 -0.002940
6.51683 5.65086 15.17063 0.102268 -0.036963 0.074196
5.06937 6.63853 7.82524 0.009893 0.020873 -0.044847
4.10758 5.72915 15.91978 -0.076371 -0.042190 0.157582
5.53830 3.35488 16.18033 -0.032234 0.061536 -0.149572
5.26066 2.57642 13.60769 0.018763 -0.114130 0.020193
8.06809 7.57711 16.36160 0.004460 -0.107461 -0.047318
1.18088 3.57443 15.79015 -0.042347 -0.041662 -0.031393
1.69318 6.25991 14.74865 0.337843 0.037836 0.240499
6.14966 5.17778 17.85205 -0.220376 0.488848 -0.259245
3.65264 6.66872 18.61287 1.207561 -0.581344 1.970004
1.00570 1.09031 2.51267 0.003038 -0.016621 -0.013523
1.94674 2.90037 1.69924 0.007406 -0.015805 -0.004910
0.93543 5.96285 2.56643 0.010034 0.011024 -0.011623
2.04724 7.67811 1.65985 0.000098 -0.016344 0.002567
5.77267 0.81621 2.53088 0.002809 -0.015548 -0.028056
6.71537 2.57148 1.67677 0.000069 -0.012438 0.002864
5.77530 5.68547 2.53725 0.013255 0.018135 -0.011248
6.76885 7.42156 1.66092 0.003759 -0.019461 0.004375
5.99508 2.19177 13.07822 -0.007442 -0.001725 -0.044370
0.79849 0.12052 14.51379 -0.054420 -0.029188 -0.015542
7.47196 8.33869 16.26811 0.004940 0.016080 0.006837
1.46100 2.63685 15.83694 0.005712 0.022158 0.001679
1.22946 5.95226 15.54622 0.014784 -0.033287 0.143218
7.12250 5.19131 18.03675 -0.942928 0.082083 -0.422642
4.51475 6.16241 18.69401 -0.959289 0.646269 0.005377
3.51268 6.70325 17.68122 -0.295817 0.055505 -1.674183
-----------------------------------------------------------------------------------
total drift: 0.090245 0.091617 0.042786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8436941508 eV
energy without entropy= -846.8552899992 energy(sigma->0) = -846.84755943
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.922 0.469 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.955 0.480 2.054
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.512 2.116
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 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.940 0.464 2.022
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.941
29 0.624 0.958 0.476 2.058
30 0.627 0.974 0.490 2.091
31 0.615 0.939 0.465 2.019
32 1.239 2.973 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 1.235 3.002 0.006 4.243
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 3.006 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
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 4.226
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 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 2.992 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 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.973 0.005 4.207
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 1.233 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.981 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.234 2.959 0.005 4.198
95 1.233 2.989 0.005 4.227
96 1.245 2.983 0.010 4.238
97 1.244 2.953 0.011 4.208
98 1.245 2.957 0.011 4.213
99 1.245 2.957 0.011 4.213
100 1.234 2.952 0.009 4.194
101 1.250 2.939 0.016 4.205
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 0.155
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 0.144 0.005 0.000 0.150
116 0.147 0.005 0.000 0.153
117 0.166 0.007 0.001 0.173
--------------------------------------------------
tot 108.11 239.24 16.08 363.43
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 903.580
User time (sec): 724.476
System time (sec): 179.104
Elapsed time (sec): 905.374
Maximum memory used (kb): 945408.
Average memory used (kb): N/A
Minor page faults: 286778
Major page faults: 0
Voluntary context switches: 21731