iterations/neb0_image02_iter21_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 02:25:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.619- 39 1.62 99 1.63 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 0.838 0.539- 51 1.62 57 1.63 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 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.65
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 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.572 0.512 0.697- 92 1.63 95 1.63 100 1.64 94 1.69
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 1.63
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.68
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 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 0.230 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 0.688 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- 26 1.62 14 1.63
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 0.536 0.680- 29 1.67 24 1.69
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 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 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 1.65
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 0.840 0.718 0.585- 28 1.65 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 1.65 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 0.579 0.647- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.587 0.680- 10 1.68 31 1.69
95 0.568 0.345 0.690- 30 1.61 31 1.63
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.176 0.642 0.630- 114 0.97 10 1.63
100 0.630 0.532 0.762- 115 0.97 31 1.64
101 0.377 0.683 0.797- 116 0.96 117 1.02
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 0.619- 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 0.728 0.533 0.769- 100 0.97
116 0.462 0.633 0.796- 101 0.96
117 0.365 0.685 0.754- 101 1.02
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
0.302299010 0.087665850 0.608563530
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345236170 0.345627870 0.536380580
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.332230160 0.589473500 0.618684820
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346130650 0.838194130 0.539258240
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814542530 0.121175730 0.616679930
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838683190 0.352532730 0.535780560
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817669110 0.655492430 0.650241040
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841715750 0.855515540 0.544408950
0.965279690 0.386003880 0.651028250
0.543054510 0.215624320 0.648531570
0.572113870 0.511782890 0.696682990
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299465300 0.186050620 0.551927910
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358933050 0.435966270 0.594819550
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198701230 0.407078790 0.513309450
0.267386660 0.070075480 0.356091680
0.151649870 0.069311570 0.637725150
0.014060210 0.144516440 0.335923740
0.897044650 0.229536640 0.658499140
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379496190 0.687882860 0.565161680
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376899900 0.944696440 0.591195260
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187077610 0.862910930 0.519559400
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920141000 0.535689520 0.679808920
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785234360 0.200480450 0.556097980
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923995330 0.427365280 0.585766110
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706087890 0.435230410 0.514361440
0.758857240 0.097326340 0.359627710
0.667910870 0.097726450 0.650565330
0.508313220 0.185781620 0.337721450
0.393111180 0.150751920 0.661816940
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840109880 0.717756130 0.585024330
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886956140 0.977929490 0.593619170
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693270130 0.905864720 0.519092230
0.776272950 0.621851440 0.359577360
0.668733980 0.579486980 0.647453780
0.520238550 0.681272050 0.334016810
0.421799370 0.587110640 0.679721710
0.567602740 0.344884110 0.690368840
0.539929090 0.264250410 0.580867410
0.828168730 0.777504400 0.698392180
0.121143980 0.366685390 0.673903900
0.175890210 0.642360070 0.630080310
0.630401520 0.532385980 0.761645640
0.376836380 0.683429930 0.796676840
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
0.615315980 0.225044450 0.558201980
0.081752810 0.012416570 0.619480930
0.766901680 0.855911100 0.694450670
0.149935510 0.270539220 0.675940920
0.125902420 0.610971160 0.663559250
0.728490770 0.532646450 0.768643620
0.461723960 0.633132460 0.796446340
0.364648350 0.685441810 0.753649680
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
0.30229901 0.08766585 0.60856353
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34523617 0.34562787 0.53638058
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33223016 0.58947350 0.61868482
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34613065 0.83819413 0.53925824
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81454253 0.12117573 0.61667993
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83868319 0.35253273 0.53578056
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81766911 0.65549243 0.65024104
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84171575 0.85551554 0.54440895
0.96527969 0.38600388 0.65102825
0.54305451 0.21562432 0.64853157
0.57211387 0.51178289 0.69668299
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29946530 0.18605062 0.55192791
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35893305 0.43596627 0.59481955
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19870123 0.40707879 0.51330945
0.26738666 0.07007548 0.35609168
0.15164987 0.06931157 0.63772515
0.01406021 0.14451644 0.33592374
0.89704465 0.22953664 0.65849914
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37949619 0.68788286 0.56516168
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37689990 0.94469644 0.59119526
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18707761 0.86291093 0.51955940
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92014100 0.53568952 0.67980892
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78523436 0.20048045 0.55609798
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92399533 0.42736528 0.58576611
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70608789 0.43523041 0.51436144
0.75885724 0.09732634 0.35962771
0.66791087 0.09772645 0.65056533
0.50831322 0.18578162 0.33772145
0.39311118 0.15075192 0.66181694
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84010988 0.71775613 0.58502433
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88695614 0.97792949 0.59361917
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69327013 0.90586472 0.51909223
0.77627295 0.62185144 0.35957736
0.66873398 0.57948698 0.64745378
0.52023855 0.68127205 0.33401681
0.42179937 0.58711064 0.67972171
0.56760274 0.34488411 0.69036884
0.53992909 0.26425041 0.58086741
0.82816873 0.77750440 0.69839218
0.12114398 0.36668539 0.67390390
0.17589021 0.64236007 0.63008031
0.63040152 0.53238598 0.76164564
0.37683638 0.68342993 0.79667684
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
0.61531598 0.22504445 0.55820198
0.08175281 0.01241657 0.61948093
0.76690168 0.85591110 0.69445067
0.14993551 0.27053922 0.67594092
0.12590242 0.61097116 0.66355925
0.72849077 0.53264645 0.76864362
0.46172396 0.63313246 0.79644634
0.36464835 0.68544181 0.75364968
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94569829 0.85424410 14.25723164
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36409172 3.36790857 12.56615259
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.23735699 5.74401842 14.49434998
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37280782 8.16763182 12.63356948
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93716307 1.18077509 14.44738006
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17239738 3.43519173 12.55209551
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96762946 6.38732800 15.23363901
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20194762 8.33641719 12.75423867
9.40599419 3.76134533 15.25208151
5.29169692 2.10111237 15.19359009
5.57486063 4.98697625 16.32166615
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91808571 1.81293678 12.93039046
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49755850 4.24819484 13.93524208
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93620837 3.96670599 12.02564954
2.60550118 0.68283790 8.34240193
1.47772486 0.67539412 14.94042074
0.13700719 1.40821444 7.86991389
8.74109012 2.23667847 15.42710713
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69793231 6.70295071 13.24042699
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67263323 9.20542441 13.85033337
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82294410 8.40848023 12.17207136
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96614835 5.21993010 15.92634584
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65157488 1.95354566 13.02808552
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00370617 4.16438405 13.72314098
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88034635 4.24102439 12.05029522
7.39454778 0.94837900 8.42524291
6.50833725 0.95227780 15.24123637
4.95316668 1.81031556 7.91203006
3.83060113 1.46897495 15.50483549
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18629951 6.99404541 13.70576280
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64278445 9.52925789 13.90711996
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75544599 8.82703571 12.16112665
7.56425203 6.05951942 8.42406333
6.51635790 5.64670657 15.16833997
5.06937091 6.63853286 7.82523894
4.11014804 5.72099395 15.92430271
5.53090273 3.36066113 16.17374027
5.26124183 2.57494056 13.60837580
8.06994112 7.57625168 16.36170851
1.18046571 3.57309978 15.78800492
1.71393049 6.25936208 14.76131988
6.14283414 5.18773935 17.84359033
3.67201427 6.65955994 18.66429007
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
5.99583581 2.19290514 13.07737736
0.79662554 0.12099103 14.51300099
7.47293538 8.34027165 16.26936807
1.46101959 2.63622073 15.83572757
1.22683347 5.95349849 15.54565377
7.09864718 5.19027746 18.00753676
4.49918602 6.16944529 18.65888999
3.55325021 6.67916434 17.65626354
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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) : 0.4230152E+04 (-0.2386237E+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 = 45815.55412010
-Hartree energ DENC = -75924.00921086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71270189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01597570
eigenvalues EBANDS = -1934.14995240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.15159944 eV
energy without entropy = 4230.16757514 energy(sigma->0) = 4230.15692467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4662105E+04 (-0.4562044E+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 = 45815.55412010
-Hartree energ DENC = -75924.00921086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71270189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187899
eigenvalues EBANDS = -6596.28324048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.95383394 eV
energy without entropy = -431.96571294 energy(sigma->0) = -431.95779361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5111823E+03 (-0.5090022E+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 = 45815.55412010
-Hartree energ DENC = -75924.00921086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71270189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168795
eigenvalues EBANDS = -7107.46533303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.13611754 eV
energy without entropy = -943.14780549 energy(sigma->0) = -943.14001352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215975E+02 (-0.1211474E+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 = 45815.55412010
-Hartree energ DENC = -75924.00921086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71270189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166701
eigenvalues EBANDS = -7119.62505773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29586318 eV
energy without entropy = -955.30753019 energy(sigma->0) = -955.29975219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3994303E+00 (-0.3988864E+00)
number of electron 559.9999574 magnetization
augmentation part 51.8774207 magnetization
Broyden mixing:
rms(total) = 0.81190E+01 rms(broyden)= 0.81134E+01
rms(prec ) = 0.84308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -75924.00921086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71270189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166386
eigenvalues EBANDS = -7120.02448492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69529352 eV
energy without entropy = -955.70695738 energy(sigma->0) = -955.69918147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080283E+03 (-0.4710578E+02)
number of electron 559.9999649 magnetization
augmentation part 42.2292612 magnetization
Broyden mixing:
rms(total) = 0.37616E+01 rms(broyden)= 0.37593E+01
rms(prec ) = 0.37943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77228.36514254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.65649185
PAW double counting = 45881.10170160 -45484.44030536
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5767.90263342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.66700097 eV
energy without entropy = -847.67859679 energy(sigma->0) = -847.67086624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4589815E+00 (-0.1436574E+01)
number of electron 559.9999653 magnetization
augmentation part 41.5534312 magnetization
Broyden mixing:
rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.2778 1.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77435.35443399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.74357143
PAW double counting = 65487.20549375 -65090.19186656
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5571.89367100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20801944 eV
energy without entropy = -847.21961528 energy(sigma->0) = -847.21188472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3331102E+00 (-0.9645783E-01)
number of electron 559.9999652 magnetization
augmentation part 41.7664881 magnetization
Broyden mixing:
rms(total) = 0.59387E+00 rms(broyden)= 0.59386E+00
rms(prec ) = 0.61111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0863 1.0863 2.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77532.08294976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.70691269
PAW double counting = 75492.73888499 -75095.77468170
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.74596243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87490927 eV
energy without entropy = -846.88650512 energy(sigma->0) = -846.87877455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4325952E-01 (-0.4130227E-01)
number of electron 559.9999652 magnetization
augmentation part 41.6917850 magnetization
Broyden mixing:
rms(total) = 0.85628E-01 rms(broyden)= 0.85583E-01
rms(prec ) = 0.95995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.5206 1.0365 1.0365 1.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77656.09111993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.61977539
PAW double counting = 83325.55855364 -82929.16714222
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.03460357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83164975 eV
energy without entropy = -846.84324560 energy(sigma->0) = -846.83551504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7059260E-02 (-0.7358308E-02)
number of electron 559.9999652 magnetization
augmentation part 41.6490972 magnetization
Broyden mixing:
rms(total) = 0.59878E-01 rms(broyden)= 0.59850E-01
rms(prec ) = 0.67889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
2.5525 1.6501 1.0264 1.0264 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77678.81694673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16139761
PAW double counting = 82890.70881053 -82494.28202567
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.89283169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83870901 eV
energy without entropy = -846.85030486 energy(sigma->0) = -846.84257430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2588144E-04 (-0.6638156E-03)
number of electron 559.9999652 magnetization
augmentation part 41.6621409 magnetization
Broyden mixing:
rms(total) = 0.34241E-01 rms(broyden)= 0.34238E-01
rms(prec ) = 0.42839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.5099 2.2205 1.0300 1.0300 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77689.27988935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26563940
PAW double counting = 82683.85970855 -82287.35349938
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.61352929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83868313 eV
energy without entropy = -846.85027898 energy(sigma->0) = -846.84254841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1265139E-02 (-0.6766039E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6626742 magnetization
Broyden mixing:
rms(total) = 0.11745E-01 rms(broyden)= 0.11733E-01
rms(prec ) = 0.20794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.9482 2.5213 1.1456 1.1456 0.9035 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77705.95013830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40663871
PAW double counting = 82366.83144768 -81970.25944530
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.15133799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83994827 eV
energy without entropy = -846.85154412 energy(sigma->0) = -846.84381355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3300375E-02 (-0.4390221E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6677151 magnetization
Broyden mixing:
rms(total) = 0.13350E-01 rms(broyden)= 0.13344E-01
rms(prec ) = 0.17441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
3.1270 2.5436 1.1510 1.1510 1.1477 1.1477 0.8925 0.8925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77718.66890986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47884983
PAW double counting = 82261.14568746 -81864.52372098
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.55804203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84324865 eV
energy without entropy = -846.85484449 energy(sigma->0) = -846.84711393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4014463E-02 (-0.3028015E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6676160 magnetization
Broyden mixing:
rms(total) = 0.93204E-02 rms(broyden)= 0.93114E-02
rms(prec ) = 0.12126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
3.4376 2.4647 2.1141 1.1667 1.1667 0.8949 1.0351 1.0197 1.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77725.99424005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50360745
PAW double counting = 82310.16248343 -81913.53917834
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.26282253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84726311 eV
energy without entropy = -846.85885895 energy(sigma->0) = -846.85112839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4633652E-02 (-0.1238728E-03)
number of electron 559.9999653 magnetization
augmentation part 41.6648882 magnetization
Broyden mixing:
rms(total) = 0.38356E-02 rms(broyden)= 0.38294E-02
rms(prec ) = 0.56113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
4.7043 2.7491 2.4859 1.0939 1.0939 1.0744 1.0744 0.9158 0.9158 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77734.19380228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54145441
PAW double counting = 82403.98580472 -82007.37221185
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.09602870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85189676 eV
energy without entropy = -846.86349261 energy(sigma->0) = -846.85576204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2201884E-02 (-0.3820343E-04)
number of electron 559.9999653 magnetization
augmentation part 41.6640724 magnetization
Broyden mixing:
rms(total) = 0.37507E-02 rms(broyden)= 0.37496E-02
rms(prec ) = 0.44337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
5.2904 2.8382 2.4722 1.0411 1.0411 1.0345 1.0345 1.2074 1.1379 0.8739
0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77738.32675403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54415761
PAW double counting = 82421.37209625 -82024.76126367
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.96522175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85409865 eV
energy without entropy = -846.86569449 energy(sigma->0) = -846.85796393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1064866E-02 (-0.2566846E-04)
number of electron 559.9999653 magnetization
augmentation part 41.6643548 magnetization
Broyden mixing:
rms(total) = 0.26899E-02 rms(broyden)= 0.26877E-02
rms(prec ) = 0.31432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
5.6257 2.8422 2.4572 1.2708 1.2708 0.9982 0.9982 1.3116 1.0584 1.0584
0.8513 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77739.53915736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53878516
PAW double counting = 82408.20661380 -82011.59649109
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.74780096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85516351 eV
energy without entropy = -846.86675936 energy(sigma->0) = -846.85902879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6878198E-03 (-0.3189557E-05)
number of electron 559.9999653 magnetization
augmentation part 41.6645662 magnetization
Broyden mixing:
rms(total) = 0.14154E-02 rms(broyden)= 0.14152E-02
rms(prec ) = 0.17825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
6.7730 3.1932 2.5116 2.5116 0.9661 0.9661 1.1807 1.1807 1.0482 1.0482
0.8794 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77740.21744725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53640169
PAW double counting = 82397.85758666 -82001.24827808
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.06700129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85585133 eV
energy without entropy = -846.86744718 energy(sigma->0) = -846.85971661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5734189E-03 (-0.4377986E-05)
number of electron 559.9999653 magnetization
augmentation part 41.6648668 magnetization
Broyden mixing:
rms(total) = 0.71004E-03 rms(broyden)= 0.70916E-03
rms(prec ) = 0.85790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
7.0870 3.3790 2.5820 2.4998 0.9835 0.9835 1.2216 1.2216 1.0182 1.0182
0.8593 0.8593 1.0820 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77740.95435467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53419864
PAW double counting = 82390.39855406 -81993.78999283
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.32771688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85642475 eV
energy without entropy = -846.86802059 energy(sigma->0) = -846.86029003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.9285881E-04 (-0.2949422E-05)
number of electron 559.9999653 magnetization
augmentation part 41.6646243 magnetization
Broyden mixing:
rms(total) = 0.66589E-03 rms(broyden)= 0.66482E-03
rms(prec ) = 0.74621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
7.2900 3.4756 2.8064 2.4814 1.2598 1.2598 0.9812 0.9812 1.1157 1.1157
0.9192 0.9192 0.9563 0.8385 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77741.08429301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53637767
PAW double counting = 82392.08372532 -81995.47493868
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.20027584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85651761 eV
energy without entropy = -846.86811345 energy(sigma->0) = -846.86038289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3963873E-04 (-0.3172666E-06)
number of electron 559.9999653 magnetization
augmentation part 41.6647523 magnetization
Broyden mixing:
rms(total) = 0.56884E-03 rms(broyden)= 0.56880E-03
rms(prec ) = 0.61991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
7.4266 3.7102 2.8109 2.4500 1.6478 1.2094 1.2094 0.9570 0.9570 1.0040
1.0040 1.0567 1.0567 0.8637 0.8690 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77741.12962163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53631592
PAW double counting = 82391.45554330 -81994.84565694
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.15602482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85655725 eV
energy without entropy = -846.86815309 energy(sigma->0) = -846.86042253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2377265E-04 (-0.2262281E-06)
number of electron 559.9999653 magnetization
augmentation part 41.6648114 magnetization
Broyden mixing:
rms(total) = 0.25335E-03 rms(broyden)= 0.25322E-03
rms(prec ) = 0.29000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8932
7.7663 4.6235 2.9172 2.5037 2.1929 0.9800 0.9800 1.2266 1.2266 0.9796
0.9796 1.0307 1.0307 1.0275 1.0275 0.8458 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77741.17592928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53668470
PAW double counting = 82393.71932072 -81997.10881553
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.11072856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85658102 eV
energy without entropy = -846.86817686 energy(sigma->0) = -846.86044630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9866919E-05 (-0.1656955E-06)
number of electron 559.9999653 magnetization
augmentation part 41.6648114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45815.55412010
-Hartree energ DENC = -77741.23753816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53762652
PAW double counting = 82394.25393567 -81997.64323825
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.05026359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85659089 eV
energy without entropy = -846.86818673 energy(sigma->0) = -846.86045617
--------------------------------------------------------------------------------------------------------
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 -90.2994 2 -90.2926 3 -90.2351 4 -89.9434 5 -90.0581
6 -90.2122 7 -90.4043 8 -90.1796 9 -90.2356 10 -90.2552
11 -89.9149 12 -90.4336 13 -90.1995 14 -90.3485 15 -90.4515
16 -90.2742 17 -91.2013 18 -89.9579 19 -90.3912 20 -90.1840
21 -90.4863 22 -90.2393 23 -90.1669 24 -90.7283 25 -89.9360
26 -90.5784 27 -90.1777 28 -91.2202 29 -90.8199 30 -90.6814
31 -90.7176 32 -75.4292 33 -76.3036 34 -76.1435 35 -75.9997
36 -76.4439 37 -76.1145 38 -76.1361 39 -75.8996 40 -76.0515
41 -76.2253 42 -76.0601 43 -75.7025 44 -76.1883 45 -76.3254
46 -76.1889 47 -76.7804 48 -75.4582 49 -75.9711 50 -76.0956
51 -76.1724 52 -76.4093 53 -76.2153 54 -76.1516 55 -76.2126
56 -76.0388 57 -76.3345 58 -76.0393 59 -76.3575 60 -76.1151
61 -76.0683 62 -76.5804 63 -75.4590 64 -76.5064 65 -76.1258
66 -76.9524 67 -76.4971 68 -76.4280 69 -76.1102 70 -76.6218
71 -76.0624 72 -76.3752 73 -76.0469 74 -76.5626 75 -76.2680
76 -76.7804 77 -76.2838 78 -76.3765 79 -75.4848 80 -76.1089
81 -76.0814 82 -76.5461 83 -76.4780 84 -76.2432 85 -76.1528
86 -76.9605 87 -76.0378 88 -76.5448 89 -76.0288 90 -76.5059
91 -76.1754 92 -76.3816 93 -76.1843 94 -76.2663 95 -76.6062
96 -76.5478 97 -76.3545 98 -76.3906 99 -76.0695 100 -76.6080
101 -74.7843 102 -38.9170 103 -40.6528 104 -38.9524 105 -40.6028
106 -38.9320 107 -40.7021 108 -38.9601 109 -40.6795 110 -40.4727
111 -40.3429 112 -40.5789 113 -40.2719 114 -40.1741 115 -40.8828
116 -38.9517 117 -38.3482
E-fermi : -1.2692 XC(G=0): -6.1498 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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202 -4.3775 2.00000
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205 -4.3152 2.00000
206 -4.2905 2.00000
207 -4.2769 2.00000
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250 -3.3057 2.00000
251 -3.2887 2.00000
252 -3.2513 2.00000
253 -3.2358 2.00000
254 -3.2245 2.00000
255 -3.1942 2.00000
256 -3.1812 2.00000
257 -3.1649 2.00000
258 -3.1298 2.00000
259 -3.0987 2.00000
260 -3.0841 2.00000
261 -3.0729 2.00000
262 -3.0500 2.00000
263 -3.0258 2.00000
264 -2.9992 2.00000
265 -2.9850 2.00000
266 -2.9717 2.00000
267 -2.9591 2.00000
268 -2.9337 2.00000
269 -2.8617 2.00000
270 -2.8361 2.00000
271 -2.8003 2.00000
272 -2.7369 2.00000
273 -2.6973 2.00000
274 -2.6810 2.00000
275 -2.6500 2.00000
276 -2.5510 2.00000
277 -2.4928 2.00000
278 -2.4590 2.00000
279 -2.4153 2.00000
280 -1.4376 2.00005
281 2.5052 -0.00000
282 3.1407 -0.00000
283 3.6040 -0.00000
284 3.9209 -0.00000
285 4.3387 0.00000
286 4.4734 0.00000
287 4.5040 0.00000
288 4.5426 0.00000
289 4.5869 0.00000
290 4.8026 0.00000
291 4.8297 0.00000
292 4.9801 0.00000
293 5.1642 0.00000
294 5.1968 0.00000
295 5.2422 0.00000
296 5.2965 0.00000
297 5.3484 0.00000
298 5.3761 0.00000
299 5.4309 0.00000
300 5.4665 0.00000
301 5.5916 0.00000
302 5.6224 0.00000
303 5.6945 0.00000
304 5.7143 0.00000
305 5.8526 0.00000
306 5.8918 0.00000
307 5.9241 0.00000
308 5.9995 0.00000
309 6.0587 0.00000
310 6.0990 0.00000
311 6.1963 0.00000
312 6.2274 0.00000
313 6.2335 0.00000
314 6.2478 0.00000
315 6.3308 0.00000
316 6.3577 0.00000
317 6.3641 0.00000
318 6.4221 0.00000
319 6.4275 0.00000
320 6.4889 0.00000
321 6.5281 0.00000
322 6.5511 0.00000
323 6.5816 0.00000
324 6.5930 0.00000
325 6.6389 0.00000
326 6.6449 0.00000
327 6.6618 0.00000
328 6.7654 0.00000
329 6.7664 0.00000
330 6.8056 0.00000
331 6.8175 0.00000
332 6.8269 0.00000
333 6.8685 0.00000
334 6.8838 0.00000
335 6.8955 0.00000
336 6.9252 0.00000
337 6.9706 0.00000
338 7.0040 0.00000
339 7.0485 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9390 2.00000
3 -21.8001 2.00000
4 -21.7352 2.00000
5 -21.6929 2.00000
6 -21.5983 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 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57440.13200 57410.24453-69035.01113 -72.75755 417.17458 -165.83407
Hartree 67388.11430 67109.92393-56756.68873 4.24014 449.52567 -107.19080
E(xc) -2610.63080 -2609.18487 -2610.72565 0.56790 -0.12025 -0.43701
Local ************************117888.30195 73.17060 -884.60162 239.26592
n-local -801.08292 -795.23441 -780.34443 -10.26730 -4.86798 1.04726
augment 335.33759 332.14350 329.57013 0.95783 1.63014 1.98042
Kinetic 10530.00484 10478.86283 10437.33021 12.79093 24.27502 28.25695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9576071 -24.2907420 -43.9704501 8.7025453 3.0155703 -2.9113231
in kB -13.6540579 -17.4952038 -31.6693490 6.2679355 2.1719393 -2.0968561
external PRESSURE = -20.9395369 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.473E+01 0.110E+02 0.733E+02 -.428E+01 -.102E+02 -.732E+02 -.441E+00 -.739E+00 -.492E-01 -.107E-04 -.875E-04 -.293E-03
0.231E+01 0.780E+01 0.231E+03 -.247E+01 -.759E+01 -.231E+03 0.841E-01 -.257E+00 -.309E+00 -.349E-04 -.581E-04 0.151E-03
0.438E+02 0.562E+02 -.457E+03 -.438E+02 -.573E+02 0.457E+03 -.929E-02 0.103E+01 0.153E+00 0.614E-04 -.263E-03 0.338E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.727E-04 -.322E-05 0.194E-03
0.181E+02 -.122E-01 -.769E+02 -.152E+02 0.136E+01 0.776E+02 -.294E+01 -.826E+00 -.123E+01 -.740E-04 -.433E-04 -.497E-03
0.815E+01 0.282E+00 0.375E+03 -.797E+01 -.102E+00 -.375E+03 -.184E+00 -.165E+00 0.291E+00 -.656E-04 -.395E-04 0.378E-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 0.109E-04 -.551E-04 -.318E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.130E-04 -.245E-06 0.197E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.119E-04 0.757E-04 -.113E-03
-.337E+02 0.383E+02 -.273E+02 0.394E+02 -.412E+02 0.229E+02 -.575E+01 0.295E+01 0.439E+01 -.353E-04 -.248E-04 0.203E-04
0.457E+02 0.545E+02 -.961E+02 -.515E+02 -.591E+02 0.928E+02 0.580E+01 0.464E+01 0.337E+01 -.158E-04 -.112E-03 0.459E-04
0.474E+02 -.754E+02 -.145E+03 -.523E+02 0.818E+02 0.145E+03 0.496E+01 -.655E+01 0.520E+00 -.106E-03 -.240E-04 0.138E-03
-.256E+02 0.750E+02 -.163E+03 0.281E+02 -.828E+02 0.163E+03 -.252E+01 0.774E+01 -.517E+00 0.551E-04 -.564E-04 0.264E-03
0.330E+02 -.381E+01 -.200E+03 -.373E+02 0.129E+01 0.207E+03 0.433E+01 0.248E+01 -.665E+01 -.140E-05 0.489E-04 0.352E-03
-.906E+02 0.442E-01 -.159E+03 0.989E+02 0.119E+00 0.161E+03 -.821E+01 -.490E-01 -.169E+01 -.397E-04 0.684E-04 0.134E-03
-.549E+02 0.260E+02 -.122E+03 0.631E+02 -.308E+02 0.123E+03 -.743E+01 0.438E+01 -.128E+00 -.185E-03 0.977E-04 0.145E-03
0.289E+02 -.274E+02 -.633E+02 -.301E+02 0.278E+02 0.578E+02 0.955E+00 -.195E+00 0.703E+01 -.589E-04 0.648E-04 0.314E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.325E+02 0.987E+02 0.323E-12 0.444E-12 0.476E-12 0.138E+03 0.326E+02 -.987E+02 -.817E-03 0.129E-02 0.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.015302 0.076325 0.068355
3.64319 1.18663 7.19093 -0.079108 -0.051887 -0.079045
2.94570 0.85424 14.25723 0.038940 0.006526 0.014599
0.98016 3.85214 3.50165 -0.003034 -0.024565 -0.033008
0.91191 3.70066 10.83196 -0.056876 0.520112 -0.593701
3.42637 3.59238 5.35134 -0.006454 0.013194 -0.086692
3.36409 3.36791 12.56615 -0.010590 -0.090801 -0.094610
1.25716 6.12920 8.94385 -0.107179 -0.240317 0.225245
3.70061 6.06168 7.17946 -0.040403 -0.001511 0.036044
3.23736 5.74402 14.49435 0.214491 -0.136180 0.115673
1.10768 8.70983 3.42919 -0.002618 -0.006421 -0.044115
0.86185 8.51466 10.85531 0.370660 -0.155118 -0.041881
3.50580 8.47334 5.34819 -0.024715 -0.026171 -0.090619
3.37281 8.16763 12.63357 -0.002732 0.076020 -0.023618
6.08976 1.66641 9.05526 0.024928 -0.052439 -0.228992
8.47391 0.94253 7.21552 0.076454 -0.035014 -0.115228
7.93716 1.18078 14.44738 -0.092093 0.001294 0.048224
5.81565 3.57445 3.47499 0.049201 -0.007623 -0.018833
5.84833 4.11701 10.79491 -0.316591 0.852400 -0.223291
8.25403 3.36542 5.37144 0.011095 0.061727 -0.094106
8.17240 3.43519 12.55210 0.055983 0.010494 0.021632
6.16166 6.59339 9.01815 -0.057851 -0.084875 0.100030
8.53625 5.87040 7.14229 0.060643 0.020547 0.014989
7.96763 6.38733 15.23364 0.100838 0.068667 -0.041261
5.88685 8.45173 3.45303 0.040847 0.001683 -0.006797
5.75108 8.99104 10.84739 0.322270 -0.639453 0.540396
8.35242 8.26439 5.29994 0.008659 0.013192 -0.116922
8.20195 8.33642 12.75424 0.044174 -0.012882 0.021279
9.40599 3.76135 15.25208 0.029196 0.037440 -0.008860
5.29170 2.10111 15.19359 0.003257 -0.103034 -0.132579
5.57486 4.98698 16.32167 -0.850737 0.095751 -0.820752
0.69799 0.14651 2.41642 -0.012970 -0.016628 0.021774
0.79461 0.27824 10.26788 -0.119848 -0.002274 -0.054925
2.93808 2.34424 6.28344 0.006194 0.006920 0.036631
2.91809 1.81294 12.93039 -0.015494 0.029080 -0.022919
1.50512 2.61629 2.51596 0.002296 0.038499 0.012199
1.52236 2.69321 9.71735 -0.029402 -0.164213 -0.069338
4.07524 4.76882 6.27120 0.020926 -0.068422 -0.005477
3.49756 4.24819 13.93524 0.080329 -0.023137 0.063095
4.53334 3.00847 4.30796 0.031840 -0.021169 0.012698
4.37021 3.65170 11.25589 -0.529715 -0.671022 1.236712
2.17067 4.24195 4.54961 -0.038113 0.020582 0.020838
1.93621 3.96671 12.02565 0.040197 -0.013887 -0.006127
2.60550 0.68284 8.34240 0.024916 -0.005627 -0.014773
1.47772 0.67539 14.94042 -0.028341 0.005093 -0.019613
0.13701 1.40821 7.86991 -0.037418 0.026536 -0.024588
8.74109 2.23668 15.42711 -0.033491 0.006579 0.014927
0.49536 5.06854 2.56549 -0.006370 -0.017688 0.024883
0.69133 5.13438 10.09884 -0.290233 0.177415 -0.484688
3.00486 7.23003 6.27931 -0.013654 0.048940 -0.005193
3.69793 6.70295 13.24043 0.212489 -0.054211 0.169679
1.61609 7.42942 2.49391 0.003991 0.004917 0.023991
1.40408 7.58213 9.65039 -0.032784 0.137829 0.054130
4.11017 9.66701 6.28089 0.020132 -0.024268 0.025758
3.67263 9.20542 13.85033 0.005178 -0.016753 -0.020042
4.64460 7.88531 4.34328 0.011797 0.003598 0.034918
4.28641 8.47814 11.32577 0.104067 -0.062724 0.014393
2.27596 9.10900 4.49739 -0.012986 0.024391 0.036274
1.82294 8.40848 12.17207 0.063826 -0.069745 -0.014087
2.70045 5.62431 8.39224 0.064003 0.021651 -0.067334
0.28041 6.25708 7.65577 -0.012598 0.065667 -0.076843
8.96615 5.21993 15.92635 -0.121505 0.004409 -0.037139
5.43753 9.62382 2.44379 0.010573 -0.011935 0.015314
5.60880 0.78033 10.33861 0.072201 -0.055337 0.249267
7.96584 1.89758 6.00423 -0.026688 0.023422 0.042123
7.65157 1.95355 13.02809 0.026715 0.033168 -0.015137
6.33914 2.30596 2.53196 -0.011673 0.024800 0.008550
6.42018 3.16217 9.60558 0.088106 -0.050571 0.202247
8.56655 4.33340 6.63840 -0.011688 -0.086238 -0.029906
9.00371 4.16438 13.72314 0.006336 0.012969 0.015195
9.50238 3.20729 4.35038 0.049393 -0.032579 0.004421
9.22310 3.17975 11.40751 1.054010 -0.334129 -1.718883
6.98005 3.94776 4.55312 -0.042093 0.012180 0.016648
6.88035 4.24102 12.05030 0.035523 0.003373 0.005527
7.39455 0.94838 8.42524 -0.094038 0.025444 0.085643
6.50834 0.95228 15.24124 -0.057185 0.115209 -0.029004
4.95317 1.81032 7.91203 0.079444 0.017213 0.093539
3.83060 1.46897 15.50484 0.035863 -0.002208 -0.045444
5.40081 4.76328 2.47208 -0.007438 -0.003318 -0.005872
5.72889 5.64051 10.25825 -0.187802 0.062286 -0.332206
8.05086 6.77733 5.88571 -0.033597 0.039325 0.008881
8.18630 6.99405 13.70576 0.095162 0.022257 0.001756
6.37924 7.16884 2.51406 0.010993 0.018578 0.016558
6.31915 8.09314 9.62248 -0.007931 0.126409 -0.043481
8.66875 9.20291 6.59193 0.010778 -0.022793 0.023235
8.64278 9.52926 13.90712 0.042281 -0.023648 -0.028802
9.59971 8.13111 4.27945 0.060712 -0.027932 0.022408
9.12757 8.07245 11.38136 -0.739244 0.419406 1.656377
7.08244 8.86113 4.48485 -0.050897 0.037810 0.002851
6.75545 8.82704 12.16113 0.037770 -0.005410 0.006847
7.56425 6.05952 8.42406 -0.023498 -0.006194 0.000604
6.51636 5.64671 15.16834 0.341693 0.048779 -0.079691
5.06937 6.63853 7.82524 0.012405 0.021617 -0.041455
4.11015 5.72099 15.92430 0.487205 -0.193950 0.389672
5.53090 3.36066 16.17374 0.105876 -0.192469 -0.065163
5.26124 2.57494 13.60838 0.024459 -0.086243 -0.010741
8.06994 7.57625 16.36171 -0.111847 -0.083909 -0.102688
1.18047 3.57310 15.78800 0.039025 -0.034639 -0.001234
1.71393 6.25936 14.76132 0.093808 0.095767 0.217081
6.14283 5.18774 17.84359 -0.680868 0.480882 0.001554
3.67201 6.65956 18.66429 -0.650429 0.333520 -1.869212
1.00570 1.09031 2.51267 0.002990 -0.016424 -0.013852
1.94674 2.90037 1.69924 0.007413 -0.015565 -0.005535
0.93543 5.96285 2.56643 0.010134 0.011434 -0.012236
2.04724 7.67811 1.65985 0.000250 -0.016613 0.001515
5.77267 0.81621 2.53088 0.002581 -0.015562 -0.028398
6.71537 2.57148 1.67677 -0.000249 -0.012223 0.002506
5.77530 5.68547 2.53725 0.013050 0.018468 -0.011975
6.76885 7.42156 1.66092 0.003256 -0.019605 0.003391
5.99584 2.19291 13.07738 -0.011216 -0.011098 -0.030299
0.79663 0.12099 14.51300 -0.040107 -0.019549 -0.002969
7.47294 8.34027 16.26937 0.068219 -0.065263 0.015686
1.46102 2.63622 15.83573 0.016956 -0.001409 0.004096
1.22683 5.95350 15.54565 0.076629 -0.036188 0.130438
7.09865 5.19028 18.00754 0.025516 0.113278 -0.059309
4.49919 6.16945 18.65889 0.839262 -0.390952 0.640236
3.55325 6.67916 17.65626 -0.271317 0.178938 1.507957
-----------------------------------------------------------------------------------
total drift: 0.104554 0.080792 0.039603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8565908865 eV
energy without entropy= -846.8681867312 energy(sigma->0) = -846.86045617
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.958 0.484 2.062
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
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 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.940 0.464 2.023
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.938
29 0.624 0.958 0.476 2.058
30 0.627 0.974 0.491 2.093
31 0.619 0.953 0.477 2.049
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 4.227
35 1.236 2.977 0.006 4.219
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 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.220
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 1.234 2.989 0.006 4.228
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.951 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
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 1.229 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 1.234 2.951 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 1.242 2.984 0.007 4.232
93 1.231 3.007 0.005 4.242
94 1.234 2.951 0.005 4.190
95 1.232 2.997 0.005 4.234
96 1.245 2.984 0.010 4.239
97 1.244 2.950 0.011 4.205
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.010 4.216
100 1.236 2.971 0.010 4.217
101 1.256 2.913 0.015 4.184
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.157
116 0.161 0.006 0.000 0.168
117 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 108.12 239.25 16.10 363.47
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1055.088
User time (sec): 873.489
System time (sec): 181.598
Elapsed time (sec): 1056.532
Maximum memory used (kb): 942940.
Average memory used (kb): N/A
Minor page faults: 298593
Major page faults: 0
Voluntary context switches: 22801