iterations/neb0_image02_iter29_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 05:10:55
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 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.65 94 1.69
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.838 0.539- 55 1.62 57 1.63 51 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 1.57 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 0.656 0.650- 92 1.62 97 1.63 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 0.856 0.544- 90 1.64 82 1.64 88 1.68 86 1.71
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.215 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.569 0.512 0.695- 94 1.62 92 1.64 95 1.64 100 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 0.300 0.186 0.552- 3 1.64 7 1.65
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 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 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 0.659- 17 1.65 29 1.68
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 0.381 0.688 0.566- 14 1.63 10 1.65
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.862 0.520- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 0.536 0.680- 29 1.67 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.924 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.841 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 1.71
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 0.671 0.579 0.647- 24 1.62 31 1.64
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.586 0.681- 31 1.62 10 1.69
95 0.568 0.344 0.690- 30 1.61 31 1.64
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.178 0.643 0.631- 114 0.97 10 1.63
100 0.628 0.535 0.761- 115 0.98 31 1.67
101 0.379 0.682 0.795- 117 0.96 116 0.96
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 0.081 0.012 0.619- 45 0.98
112 0.767 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.728 0.533 0.768- 100 0.98
116 0.464 0.632 0.797- 101 0.96
117 0.366 0.684 0.754- 101 0.96
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
0.302319380 0.087595330 0.608557650
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345223740 0.345301230 0.536250160
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334129150 0.588744810 0.619284740
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346264950 0.838179830 0.539301210
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814106360 0.121225480 0.616757110
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838921220 0.352633930 0.535829720
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.818397860 0.655887130 0.650102830
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841953210 0.855594150 0.544435580
0.965512590 0.386236950 0.651012770
0.542918680 0.214980650 0.648270780
0.569457370 0.511706630 0.695203950
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299535930 0.186147110 0.551860880
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359469270 0.435543080 0.594992070
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198855920 0.406983670 0.513319630
0.267386660 0.070075480 0.356091680
0.151390260 0.069523580 0.637620190
0.014060210 0.144516440 0.335923740
0.896726360 0.229741110 0.658526260
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.381111790 0.687824300 0.565796510
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376837910 0.944601120 0.591155550
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187411270 0.862453800 0.519522700
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919886150 0.535874270 0.679753580
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785381980 0.200653820 0.556065430
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.923945760 0.427595100 0.585798830
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706250560 0.435300630 0.514360320
0.758857240 0.097326340 0.359627710
0.667581580 0.098110400 0.650486100
0.508313220 0.185781620 0.337721450
0.393268190 0.150398620 0.661713700
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840814370 0.718000840 0.585017230
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887204580 0.977970360 0.593550240
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693450470 0.905890150 0.519108580
0.776272950 0.621851440 0.359577360
0.670729010 0.579342150 0.647157970
0.520238550 0.681272050 0.334016810
0.424606180 0.585550050 0.680574210
0.567732960 0.343931490 0.690126830
0.540093740 0.263868330 0.580850330
0.827737880 0.777002130 0.698189030
0.121405280 0.366447680 0.673818880
0.177941070 0.642972740 0.630870040
0.627674190 0.534934700 0.761468120
0.378645030 0.682255290 0.795205140
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
0.615368320 0.225100100 0.558136290
0.081396420 0.012419970 0.619444360
0.767339270 0.855776960 0.694535890
0.150019490 0.270350340 0.675880000
0.126032710 0.610868550 0.663812200
0.727634880 0.533044000 0.767623940
0.463895660 0.632195930 0.796986640
0.366244120 0.684388620 0.754452850
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
0.30231938 0.08759533 0.60855765
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34522374 0.34530123 0.53625016
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33412915 0.58874481 0.61928474
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34626495 0.83817983 0.53930121
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81410636 0.12122548 0.61675711
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83892122 0.35263393 0.53582972
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81839786 0.65588713 0.65010283
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84195321 0.85559415 0.54443558
0.96551259 0.38623695 0.65101277
0.54291868 0.21498065 0.64827078
0.56945737 0.51170663 0.69520395
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29953593 0.18614711 0.55186088
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35946927 0.43554308 0.59499207
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19885592 0.40698367 0.51331963
0.26738666 0.07007548 0.35609168
0.15139026 0.06952358 0.63762019
0.01406021 0.14451644 0.33592374
0.89672636 0.22974111 0.65852626
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38111179 0.68782430 0.56579651
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37683791 0.94460112 0.59115555
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18741127 0.86245380 0.51952270
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91988615 0.53587427 0.67975358
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78538198 0.20065382 0.55606543
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92394576 0.42759510 0.58579883
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70625056 0.43530063 0.51436032
0.75885724 0.09732634 0.35962771
0.66758158 0.09811040 0.65048610
0.50831322 0.18578162 0.33772145
0.39326819 0.15039862 0.66171370
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84081437 0.71800084 0.58501723
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88720458 0.97797036 0.59355024
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69345047 0.90589015 0.51910858
0.77627295 0.62185144 0.35957736
0.67072901 0.57934215 0.64715797
0.52023855 0.68127205 0.33401681
0.42460618 0.58555005 0.68057421
0.56773296 0.34393149 0.69012683
0.54009374 0.26386833 0.58085033
0.82773788 0.77700213 0.69818903
0.12140528 0.36644768 0.67381888
0.17794107 0.64297274 0.63087004
0.62767419 0.53493470 0.76146812
0.37864503 0.68225529 0.79520514
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
0.61536832 0.22510010 0.55813629
0.08139642 0.01241997 0.61944436
0.76733927 0.85577696 0.69453589
0.15001949 0.27035034 0.67588000
0.12603271 0.61086855 0.66381220
0.72763488 0.53304400 0.76762394
0.46389566 0.63219593 0.79698664
0.36624412 0.68438862 0.75445285
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94589678 0.85355693 14.25709389
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36397059 3.36472568 12.56309715
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25586136 5.73691783 14.50840472
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37411648 8.16749248 12.63457617
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93291289 1.18125987 14.44918821
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17471682 3.43617786 12.55324721
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.97473064 6.39117408 15.23040107
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20426150 8.33718319 12.75486255
9.40826364 3.76361644 15.25171885
5.29037335 2.09484025 15.18748039
5.54897484 4.98623315 16.28701568
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91877395 1.81387701 12.92882010
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50278360 4.24407115 13.93928382
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93771572 3.96577912 12.02588803
2.60550118 0.68283790 8.34240193
1.47519514 0.67746001 14.93796177
0.13700719 1.40821444 7.86991389
8.73798860 2.23867089 15.42774249
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.71367524 6.70238008 13.25529958
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67202918 9.20449559 13.84940306
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82619539 8.40402581 12.17121157
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96366501 5.22173037 15.92504935
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65301334 1.95523503 13.02732295
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00322315 4.16662348 13.72390753
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88193146 4.24170863 12.05026898
7.39454778 0.94837900 8.42524291
6.50512854 0.95601913 15.23938020
4.95316668 1.81031556 7.91203006
3.83213109 1.46553228 15.50241682
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.19316428 6.99642995 13.70559646
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64520533 9.52965614 13.90550509
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75720328 8.82728351 12.16150970
7.56425203 6.05951942 8.42406333
6.53579811 5.64529530 15.16140983
5.06937091 6.63853286 7.82523894
4.13749849 5.70578706 15.94427481
5.53217164 3.35137850 16.16807053
5.26284623 2.57121745 13.60797566
8.06574278 7.57135740 16.35694917
1.18301190 3.57078346 15.78601310
1.73391473 6.26533213 14.77982142
6.11625816 5.21257490 17.83943145
3.68963834 6.64811387 18.62981155
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
5.99634583 2.19344741 13.07583840
0.79315276 0.12102416 14.51214424
7.47719940 8.33896455 16.27136458
1.46183792 2.63438023 15.83430036
1.22810306 5.95249863 15.55157980
7.09030711 5.19415131 17.98364803
4.52034776 6.16031944 18.67154797
3.56879990 6.66890172 17.67507994
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232284E+04 (-0.2386483E+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 = 45859.62323383
-Hartree energ DENC = -75964.61821476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88079000
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00792965
eigenvalues EBANDS = -1935.65351170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.28428413 eV
energy without entropy = 4232.29221378 energy(sigma->0) = 4232.28692735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4662821E+04 (-0.4562153E+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 = 45859.62323383
-Hartree energ DENC = -75964.61821476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88079000
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01775392
eigenvalues EBANDS = -6598.50026920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.53678980 eV
energy without entropy = -430.55454372 energy(sigma->0) = -430.54270777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127510E+03 (-0.5105598E+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 = 45859.62323383
-Hartree energ DENC = -75964.61821476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88079000
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01915638
eigenvalues EBANDS = -7111.25264375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.28776189 eV
energy without entropy = -943.30691827 energy(sigma->0) = -943.29414735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220610E+02 (-0.1216067E+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 = 45859.62323383
-Hartree energ DENC = -75964.61821476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88079000
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01851019
eigenvalues EBANDS = -7123.45809868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.49386302 eV
energy without entropy = -955.51237320 energy(sigma->0) = -955.50003308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4016596E+00 (-0.4011153E+00)
number of electron 559.9999546 magnetization
augmentation part 51.8932182 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -75964.61821476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.88079000
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01830213
eigenvalues EBANDS = -7123.85955024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.89552264 eV
energy without entropy = -955.91382477 energy(sigma->0) = -955.90162335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081245E+03 (-0.4710319E+02)
number of electron 559.9999622 magnetization
augmentation part 42.2485929 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77269.40513422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86368579
PAW double counting = 45906.56305595 -45509.93191404
entropy T*S EENTRO = 0.01159669
eigenvalues EBANDS = -5771.21276268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.77106770 eV
energy without entropy = -847.78266438 energy(sigma->0) = -847.77493326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4695639E+00 (-0.1443411E+01)
number of electron 559.9999626 magnetization
augmentation part 41.5682459 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77476.13715208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01364198
PAW double counting = 65561.91571546 -65164.95356529
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5575.49214457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30150383 eV
energy without entropy = -847.31309967 energy(sigma->0) = -847.30536911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3307152E+00 (-0.9664807E-01)
number of electron 559.9999624 magnetization
augmentation part 41.7821616 magnetization
Broyden mixing:
rms(total) = 0.59399E+00 rms(broyden)= 0.59397E+00
rms(prec ) = 0.61116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0865 1.0865 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77571.65418222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97603556
PAW double counting = 75587.03295190 -75190.12471682
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5483.55287772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97078864 eV
energy without entropy = -846.98238448 energy(sigma->0) = -846.97465392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4277884E-01 (-0.4097802E-01)
number of electron 559.9999625 magnetization
augmentation part 41.7070822 magnetization
Broyden mixing:
rms(total) = 0.85750E-01 rms(broyden)= 0.85705E-01
rms(prec ) = 0.95930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.5196 1.0375 1.0375 1.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77694.59156523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89924988
PAW double counting = 83440.11971334 -83043.78794344
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5365.91946502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92800980 eV
energy without entropy = -846.93960565 energy(sigma->0) = -846.93187508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7334559E-02 (-0.7134901E-02)
number of electron 559.9999625 magnetization
augmentation part 41.6637520 magnetization
Broyden mixing:
rms(total) = 0.59314E-01 rms(broyden)= 0.59285E-01
rms(prec ) = 0.67213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.5535 1.6674 1.0267 1.0267 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77717.00324605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44093838
PAW double counting = 82989.64136458 -82593.27348391
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5344.09291802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93534436 eV
energy without entropy = -846.94694020 energy(sigma->0) = -846.93920964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2943663E-03 (-0.6580184E-03)
number of electron 559.9999625 magnetization
augmentation part 41.6774318 magnetization
Broyden mixing:
rms(total) = 0.33611E-01 rms(broyden)= 0.33608E-01
rms(prec ) = 0.42096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.5027 2.2394 1.0321 1.0321 1.0132 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77727.29754781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54425981
PAW double counting = 82779.99687907 -82383.54826606
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5333.98296440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93563873 eV
energy without entropy = -846.94723457 energy(sigma->0) = -846.93950401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1781974E-02 (-0.6797618E-03)
number of electron 559.9999625 magnetization
augmentation part 41.6778742 magnetization
Broyden mixing:
rms(total) = 0.11673E-01 rms(broyden)= 0.11661E-01
rms(prec ) = 0.20509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.9441 2.5209 1.1442 1.1442 0.8977 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77743.48949886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68271439
PAW double counting = 82461.82546131 -82065.31242197
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5317.99567624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93742070 eV
energy without entropy = -846.94901655 energy(sigma->0) = -846.94128598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3499510E-02 (-0.4182990E-03)
number of electron 559.9999625 magnetization
augmentation part 41.6830102 magnetization
Broyden mixing:
rms(total) = 0.13223E-01 rms(broyden)= 0.13218E-01
rms(prec ) = 0.17284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
3.1029 2.5428 1.1473 1.1473 1.1407 1.1407 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77755.57137287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75273467
PAW double counting = 82361.11878623 -81964.55709569
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5306.03597322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94092021 eV
energy without entropy = -846.95251606 energy(sigma->0) = -846.94478549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4003886E-02 (-0.2781385E-03)
number of electron 559.9999625 magnetization
augmentation part 41.6825811 magnetization
Broyden mixing:
rms(total) = 0.92325E-02 rms(broyden)= 0.92244E-02
rms(prec ) = 0.12072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
3.4746 2.4659 2.1137 1.1277 1.1277 0.9007 1.0370 1.0152 1.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77762.54107393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77742700
PAW double counting = 82409.34308892 -82012.78021518
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.09615157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94492410 eV
energy without entropy = -846.95651994 energy(sigma->0) = -846.94878938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4640810E-02 (-0.1116485E-03)
number of electron 559.9999625 magnetization
augmentation part 41.6805950 magnetization
Broyden mixing:
rms(total) = 0.34022E-02 rms(broyden)= 0.33962E-02
rms(prec ) = 0.53210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
4.7364 2.7621 2.4895 1.0765 1.0765 1.0797 1.0797 0.9183 0.9183 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77770.62121995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81240121
PAW double counting = 82500.11306620 -82103.55685465
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.04895838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94956491 eV
energy without entropy = -846.96116075 energy(sigma->0) = -846.95343019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2320119E-02 (-0.4243836E-04)
number of electron 559.9999625 magnetization
augmentation part 41.6794059 magnetization
Broyden mixing:
rms(total) = 0.35865E-02 rms(broyden)= 0.35852E-02
rms(prec ) = 0.42653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
5.3168 2.8268 2.4698 1.0302 1.0302 1.2327 1.0250 1.0250 1.1062 0.9464
0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77774.84023779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81697112
PAW double counting = 82521.87871731 -82125.32688108
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5286.83245525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95188503 eV
energy without entropy = -846.96348087 energy(sigma->0) = -846.95575031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1079338E-02 (-0.1994986E-04)
number of electron 559.9999625 magnetization
augmentation part 41.6794642 magnetization
Broyden mixing:
rms(total) = 0.24304E-02 rms(broyden)= 0.24287E-02
rms(prec ) = 0.28922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
5.6200 2.8245 2.4525 1.3662 1.2759 1.2759 1.0512 1.0512 0.8697 0.8697
0.9952 0.9952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77776.04999331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81227362
PAW double counting = 82505.79583620 -82109.24507962
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5285.61800192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95296436 eV
energy without entropy = -846.96456021 energy(sigma->0) = -846.95682965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6722140E-03 (-0.2870511E-05)
number of electron 559.9999625 magnetization
augmentation part 41.6797359 magnetization
Broyden mixing:
rms(total) = 0.13129E-02 rms(broyden)= 0.13126E-02
rms(prec ) = 0.16803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
6.8158 3.1783 2.5443 2.4530 0.9737 0.9737 1.1849 1.1849 0.8736 1.0436
1.0436 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77776.70280516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80908319
PAW double counting = 82495.46028987 -82098.91012448
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.96208067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95363658 eV
energy without entropy = -846.96523242 energy(sigma->0) = -846.95750186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.5293079E-03 (-0.3802104E-05)
number of electron 559.9999625 magnetization
augmentation part 41.6800716 magnetization
Broyden mixing:
rms(total) = 0.66088E-03 rms(broyden)= 0.66010E-03
rms(prec ) = 0.81754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
7.0745 3.4113 2.6074 2.4848 0.9893 0.9893 1.2093 1.2093 1.0258 1.0258
0.8747 0.8747 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77777.40963411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80676223
PAW double counting = 82489.48711998 -82092.93782329
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.25259137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95416589 eV
energy without entropy = -846.96576173 energy(sigma->0) = -846.95803117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.9834084E-04 (-0.2761130E-05)
number of electron 559.9999625 magnetization
augmentation part 41.6798310 magnetization
Broyden mixing:
rms(total) = 0.61705E-03 rms(broyden)= 0.61611E-03
rms(prec ) = 0.69573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
7.3522 3.5753 2.8197 2.4747 1.2656 1.2656 0.9834 0.9834 1.2360 1.0213
1.0213 0.9148 0.9148 0.7756 0.7756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77777.55773862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80915230
PAW double counting = 82490.41510454 -82093.86576092
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.10702220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95426423 eV
energy without entropy = -846.96586007 energy(sigma->0) = -846.95812951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4000573E-04 (-0.3787089E-06)
number of electron 559.9999625 magnetization
augmentation part 41.6799424 magnetization
Broyden mixing:
rms(total) = 0.55631E-03 rms(broyden)= 0.55627E-03
rms(prec ) = 0.60264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
7.4575 3.8209 2.8358 2.4530 1.7953 1.2148 1.2148 1.0564 1.0564 0.8620
0.8851 0.8851 0.9675 0.9675 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77777.62098354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80927626
PAW double counting = 82489.95007058 -82093.39961746
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.04505074
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95430423 eV
energy without entropy = -846.96590008 energy(sigma->0) = -846.95816951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1942018E-04 (-0.2221221E-06)
number of electron 559.9999625 magnetization
augmentation part 41.6799869 magnetization
Broyden mixing:
rms(total) = 0.26227E-03 rms(broyden)= 0.26218E-03
rms(prec ) = 0.29432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
7.7350 4.6471 2.9244 2.4989 2.2365 0.9872 0.9872 1.2057 1.2057 1.0090
1.0090 1.0328 1.0328 1.0394 1.0394 0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77777.66742430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80975083
PAW double counting = 82492.22766785 -82095.67659768
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.99972103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95432365 eV
energy without entropy = -846.96591950 energy(sigma->0) = -846.95818893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7416056E-05 (-0.1813785E-06)
number of electron 559.9999625 magnetization
augmentation part 41.6799869 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45859.62323383
-Hartree energ DENC = -77777.72167715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81048433
PAW double counting = 82492.70246739 -82096.15124538
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.94636092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95433107 eV
energy without entropy = -846.96592691 energy(sigma->0) = -846.95819635
--------------------------------------------------------------------------------------------------------
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 -90.3243 2 -90.3096 3 -90.2702 4 -89.9493 5 -90.0924
6 -90.2235 7 -90.4552 8 -90.2018 9 -90.2521 10 -90.3809
11 -89.9208 12 -90.4664 13 -90.2107 14 -90.3967 15 -90.4719
16 -90.2907 17 -91.2199 18 -89.9634 19 -90.4170 20 -90.1950
21 -90.4911 22 -90.2590 23 -90.1826 24 -90.6551 25 -89.9416
26 -90.6034 27 -90.1885 28 -91.2192 29 -90.8263 30 -90.6447
31 -90.5892 32 -75.4326 33 -76.3334 34 -76.1578 35 -76.0424
36 -76.4470 37 -76.1429 38 -76.1500 39 -75.9766 40 -76.0598
41 -76.2688 42 -76.0689 43 -75.7476 44 -76.2094 45 -76.3409
46 -76.2091 47 -76.7640 48 -75.4617 49 -75.9986 50 -76.1096
51 -76.1901 52 -76.4127 53 -76.2376 54 -76.1656 55 -76.2498
56 -76.0472 57 -76.3687 58 -76.0482 59 -76.3998 60 -76.1355
61 -76.0867 62 -76.5478 63 -75.4622 64 -76.5299 65 -76.1392
66 -76.9522 67 -76.4996 68 -76.4492 69 -76.1242 70 -76.6306
71 -76.0708 72 -76.3982 73 -76.0554 74 -76.5666 75 -76.2864
76 -76.8139 77 -76.3026 78 -76.4044 79 -75.4877 80 -76.1308
81 -76.0943 82 -76.5476 83 -76.4806 84 -76.2641 85 -76.1668
86 -76.9670 87 -76.0460 88 -76.5638 89 -76.0372 90 -76.5145
91 -76.1933 92 -76.3062 93 -76.2022 94 -76.4988 95 -76.5520
96 -76.5721 97 -76.3368 98 -76.4129 99 -76.1035 100 -76.3168
101 -74.7256 102 -38.9203 103 -40.6545 104 -38.9557 105 -40.6048
106 -38.9349 107 -40.7029 108 -38.9628 109 -40.6804 110 -40.5170
111 -40.3421 112 -40.6052 113 -40.3026 114 -40.1764 115 -40.4529
116 -38.8168 117 -38.9097
E-fermi : -1.2555 XC(G=0): -6.1475 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.3125 2.00000
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253 -3.2349 2.00000
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255 -3.1951 2.00000
256 -3.1807 2.00000
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258 -3.1409 2.00000
259 -3.1126 2.00000
260 -3.0870 2.00000
261 -3.0808 2.00000
262 -3.0625 2.00000
263 -3.0417 2.00000
264 -3.0173 2.00000
265 -3.0000 2.00000
266 -2.9786 2.00000
267 -2.9743 2.00000
268 -2.9522 2.00000
269 -2.8803 2.00000
270 -2.8521 2.00000
271 -2.8207 2.00000
272 -2.7672 2.00000
273 -2.7293 2.00000
274 -2.6997 2.00000
275 -2.6675 2.00000
276 -2.5555 2.00000
277 -2.4995 2.00000
278 -2.4920 2.00000
279 -2.4210 2.00000
280 -1.4239 2.00008
281 2.5167 -0.00000
282 3.1376 -0.00000
283 3.6167 -0.00000
284 3.9633 -0.00000
285 4.3392 0.00000
286 4.4755 0.00000
287 4.5074 0.00000
288 4.5531 0.00000
289 4.5974 0.00000
290 4.8133 0.00000
291 4.8318 0.00000
292 5.0538 0.00000
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294 5.1891 0.00000
295 5.2340 0.00000
296 5.2848 0.00000
297 5.3281 0.00000
298 5.3838 0.00000
299 5.4411 0.00000
300 5.4752 0.00000
301 5.5915 0.00000
302 5.6113 0.00000
303 5.7094 0.00000
304 5.7237 0.00000
305 5.8525 0.00000
306 5.9022 0.00000
307 5.9492 0.00000
308 6.0015 0.00000
309 6.0705 0.00000
310 6.1012 0.00000
311 6.1899 0.00000
312 6.2210 0.00000
313 6.2387 0.00000
314 6.2442 0.00000
315 6.3238 0.00000
316 6.3502 0.00000
317 6.3570 0.00000
318 6.4122 0.00000
319 6.4328 0.00000
320 6.5085 0.00000
321 6.5185 0.00000
322 6.5510 0.00000
323 6.5811 0.00000
324 6.5867 0.00000
325 6.6262 0.00000
326 6.6466 0.00000
327 6.6551 0.00000
328 6.7508 0.00000
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330 6.7990 0.00000
331 6.8020 0.00000
332 6.8240 0.00000
333 6.8472 0.00000
334 6.8709 0.00000
335 6.9040 0.00000
336 6.9235 0.00000
337 6.9534 0.00000
338 7.0005 0.00000
339 7.0358 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9699 2.00000
3 -21.8176 2.00000
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5 -21.7088 2.00000
6 -21.6119 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
19.212 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.416 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.075 -0.042 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-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 57487.87094 57439.69478-69068.13110 -88.37558 425.41890 -168.63584
Hartree 67417.12493 67132.34524-56771.63020 -1.55697 458.82517 -109.87564
E(xc) -2610.97166 -2609.48258 -2611.00284 0.58952 -0.12895 -0.43654
Local ************************117936.45892 93.78527 -903.05164 245.36030
n-local -799.97072 -795.40410 -782.12370 -10.93858 -4.86875 0.81983
augment 335.33023 332.20934 329.73404 0.99873 1.66812 1.98831
Kinetic 10530.09603 10479.76282 10440.52578 13.08371 25.09566 28.34056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3437097 -23.8897995 -42.5718886 7.5860989 2.9585110 -2.4390156
in kB -12.4916618 -17.2064283 -30.6620467 5.4638243 2.1308428 -1.7566806
external PRESSURE = -20.1200456 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
-----------------------------------------------------------------------------------------------
0.474E+01 0.110E+02 0.733E+02 -.428E+01 -.102E+02 -.732E+02 -.444E+00 -.738E+00 -.383E-01 -.313E-04 -.110E-03 -.242E-03
0.233E+01 0.781E+01 0.231E+03 -.249E+01 -.760E+01 -.231E+03 0.825E-01 -.257E+00 -.302E+00 -.160E-04 -.572E-04 0.158E-03
0.449E+02 0.565E+02 -.456E+03 -.448E+02 -.575E+02 0.456E+03 -.137E+00 0.105E+01 -.435E-02 0.471E-04 -.260E-03 0.436E-03
0.243E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.113E-04 0.577E-04 0.105E-03
0.178E+02 -.383E+00 -.772E+02 -.150E+02 0.171E+01 0.778E+02 -.287E+01 -.802E+00 -.115E+01 -.814E-04 -.390E-04 -.398E-03
0.815E+01 0.275E+00 0.375E+03 -.797E+01 -.948E-01 -.375E+03 -.184E+00 -.166E+00 0.297E+00 -.420E-04 -.516E-04 0.348E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.208E-04 -.956E-04 -.390E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.202E-04 -.314E-04 -.887E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.438E-04 -.624E-04 -.147E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.214E-04 0.812E-04 -.167E-03
-.340E+02 0.381E+02 -.267E+02 0.398E+02 -.411E+02 0.222E+02 -.579E+01 0.294E+01 0.444E+01 0.101E-04 -.540E-04 0.104E-04
0.454E+02 0.545E+02 -.964E+02 -.512E+02 -.591E+02 0.930E+02 0.578E+01 0.463E+01 0.334E+01 -.201E-05 -.947E-04 0.720E-04
0.470E+02 -.763E+02 -.146E+03 -.519E+02 0.830E+02 0.145E+03 0.496E+01 -.667E+01 0.469E+00 -.608E-04 -.631E-04 0.148E-03
-.253E+02 0.751E+02 -.163E+03 0.279E+02 -.829E+02 0.164E+03 -.251E+01 0.777E+01 -.524E+00 0.347E-04 -.160E-04 0.257E-03
0.342E+02 -.332E+01 -.199E+03 -.386E+02 0.788E+00 0.205E+03 0.446E+01 0.251E+01 -.649E+01 0.953E-05 0.650E-04 0.304E-03
-.893E+02 0.182E+01 -.158E+03 0.964E+02 -.183E+01 0.159E+03 -.779E+01 0.105E+00 -.143E+01 -.531E-04 0.666E-04 0.142E-03
-.543E+02 0.253E+02 -.127E+03 0.623E+02 -.299E+02 0.128E+03 -.738E+01 0.430E+01 -.582E+00 -.146E-03 0.788E-04 0.133E-03
0.309E+02 -.279E+02 -.573E+02 -.325E+02 0.283E+02 0.482E+02 0.124E+01 -.264E+00 0.850E+01 -.537E-04 0.633E-04 0.290E-03
-----------------------------------------------------------------------------------------------
-.143E+03 -.281E+02 0.982E+02 0.895E-12 -.199E-12 0.938E-12 0.143E+03 0.282E+02 -.982E+02 -.677E-03 0.123E-02 0.238E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.015948 0.075148 0.053758
3.64319 1.18663 7.19093 -0.077499 -0.052164 -0.089982
2.94590 0.85356 14.25709 -0.042768 -0.002323 -0.018271
0.98016 3.85214 3.50165 -0.002965 -0.024435 -0.042639
0.91191 3.70066 10.83196 -0.059045 0.522017 -0.588132
3.42637 3.59238 5.35134 -0.006212 0.013576 -0.096785
3.36397 3.36473 12.56310 0.035221 0.018796 0.013759
1.25716 6.12920 8.94385 -0.106395 -0.235409 0.213564
3.70061 6.06168 7.17946 -0.039051 -0.001270 0.026116
3.25586 5.73692 14.50840 -0.049942 0.056913 -0.004749
1.10768 8.70983 3.42919 -0.002499 -0.006427 -0.053494
0.86185 8.51466 10.85531 0.376052 -0.175750 -0.037037
3.50580 8.47334 5.34819 -0.024532 -0.026403 -0.100417
3.37412 8.16749 12.63458 0.091179 -0.159590 0.055675
6.08976 1.66641 9.05526 0.028748 -0.052877 -0.236044
8.47391 0.94253 7.21552 0.073180 -0.036809 -0.124502
7.93291 1.18126 14.44919 0.059551 0.025572 -0.038973
5.81565 3.57445 3.47499 0.049951 -0.007631 -0.029086
5.84833 4.11701 10.79491 -0.256408 0.861078 -0.200266
8.25403 3.36542 5.37144 0.010990 0.062841 -0.103778
8.17472 3.43618 12.55325 -0.017034 0.021326 0.017476
6.16166 6.59339 9.01815 -0.055442 -0.085543 0.094042
8.53625 5.87040 7.14229 0.058264 0.019466 0.006716
7.97473 6.39117 15.23040 0.074725 -0.048421 -0.034144
5.88685 8.45173 3.45303 0.041510 0.001300 -0.016635
5.75108 8.99104 10.84739 0.368217 -0.643209 0.563649
8.35242 8.26439 5.29994 0.008585 0.013725 -0.126491
8.20426 8.33718 12.75486 0.015801 0.001559 0.004189
9.40826 3.76362 15.25172 -0.069860 0.009262 0.045419
5.29037 2.09484 15.18748 0.010676 0.019563 -0.001407
5.54897 4.98623 16.28702 1.032604 -0.354584 0.443753
0.69799 0.14651 2.41642 -0.012429 -0.017837 0.025389
0.79461 0.27824 10.26788 -0.112945 -0.009745 -0.038355
2.93808 2.34424 6.28344 0.006331 0.004151 0.041948
2.91877 1.81388 12.92882 -0.028537 -0.068429 0.024741
1.50512 2.61629 2.51596 0.002243 0.039457 0.015779
1.52236 2.69321 9.71735 -0.026543 -0.160028 -0.061650
4.07524 4.76882 6.27120 0.021122 -0.066277 -0.000570
3.50278 4.24407 13.93928 0.084329 -0.033591 0.043162
4.53334 3.00847 4.30796 0.029484 -0.021468 0.017895
4.37021 3.65170 11.25589 -0.521613 -0.669868 1.226382
2.17067 4.24195 4.54961 -0.035338 0.020194 0.025918
1.93772 3.96578 12.02589 0.007431 0.009867 -0.013671
2.60550 0.68284 8.34240 0.021648 -0.005352 -0.008257
1.47520 0.67746 14.93796 -0.005126 -0.016036 -0.056416
0.13701 1.40821 7.86991 -0.032396 0.026755 -0.017224
8.73799 2.23867 15.42774 -0.014060 0.018464 -0.003381
0.49536 5.06854 2.56549 -0.005790 -0.018857 0.028626
0.69133 5.13438 10.09884 -0.284646 0.169817 -0.472675
3.00486 7.23003 6.27931 -0.013445 0.046427 -0.000302
3.71368 6.70238 13.25530 0.170129 0.066058 0.148789
1.61609 7.42942 2.49391 0.003972 0.005903 0.027387
1.40408 7.58213 9.65039 -0.033065 0.139020 0.053585
4.11017 9.66701 6.28089 0.020195 -0.021722 0.030871
3.67203 9.20450 13.84940 0.005203 0.046734 0.019431
4.64460 7.88531 4.34328 0.009517 0.003400 0.039986
4.28641 8.47814 11.32577 0.097926 -0.080269 0.029406
2.27596 9.10900 4.49739 -0.010290 0.024133 0.041350
1.82620 8.40403 12.17121 0.006179 -0.078341 -0.032822
2.70045 5.62431 8.39224 0.061667 0.020600 -0.061615
0.28041 6.25708 7.65577 -0.009290 0.064960 -0.071354
8.96367 5.22173 15.92505 0.080772 -0.080018 -0.020278
5.43753 9.62382 2.44379 0.010782 -0.013172 0.019093
5.60880 0.78033 10.33861 0.067035 -0.058135 0.253376
7.96584 1.89758 6.00423 -0.025721 0.021005 0.046953
7.65301 1.95524 13.02732 0.016494 -0.020213 0.033729
6.33914 2.30596 2.53196 -0.011957 0.025809 0.012342
6.42018 3.16217 9.60558 0.082525 -0.050562 0.204197
8.56655 4.33340 6.63840 -0.010761 -0.084330 -0.025415
9.00322 4.16662 13.72391 0.052868 0.014971 -0.005567
9.50238 3.20729 4.35038 0.047366 -0.033365 0.009267
9.22310 3.17975 11.40751 1.097602 -0.329706 -1.738922
6.98005 3.94776 4.55312 -0.039354 0.011767 0.021784
6.88193 4.24171 12.05027 0.011223 -0.004889 -0.020595
7.39455 0.94838 8.42524 -0.095405 0.025970 0.089234
6.50513 0.95602 15.23938 0.040664 -0.070680 -0.021347
4.95317 1.81032 7.91203 0.080436 0.017370 0.097677
3.83213 1.46553 15.50242 -0.061253 -0.042195 -0.032283
5.40081 4.76328 2.47208 -0.007294 -0.004585 -0.001896
5.72889 5.64051 10.25825 -0.194761 0.058522 -0.329368
8.05086 6.77733 5.88571 -0.032766 0.037238 0.013388
8.19316 6.99643 13.70560 0.134261 0.046095 -0.087289
6.37924 7.16884 2.51406 0.010717 0.019873 0.020284
6.31915 8.09314 9.62248 -0.010730 0.127790 -0.040871
8.66875 9.20291 6.59193 0.011716 -0.020277 0.028176
8.64521 9.52966 13.90551 -0.005426 0.070206 0.027024
9.59971 8.13111 4.27945 0.058684 -0.028563 0.027177
9.12757 8.07245 11.38136 -0.694812 0.428097 1.631235
7.08244 8.86113 4.48485 -0.048223 0.037539 0.007812
6.75720 8.82728 12.16151 0.005936 -0.003249 -0.017415
7.56425 6.05952 8.42406 -0.024876 -0.005796 0.004134
6.53580 5.64530 15.16141 -0.153087 -0.182859 -0.061299
5.06937 6.63853 7.82524 0.013594 0.021679 -0.037794
4.13750 5.70579 15.94427 -0.914218 0.350722 -0.406822
5.53217 3.35138 16.16807 0.105845 0.027165 -0.081843
5.26285 2.57122 13.60798 -0.056505 -0.039107 -0.124989
8.06574 7.57136 16.35695 0.020129 0.011493 0.042926
1.18301 3.57078 15.78601 0.023062 0.026831 -0.011593
1.73391 6.26533 14.77982 0.174124 0.020510 0.276834
6.11626 5.21257 17.83943 -0.169849 0.316081 -0.518155
3.68964 6.64811 18.62981 -0.343032 0.261389 0.479798
1.00570 1.09031 2.51267 0.003212 -0.016217 -0.014811
1.94674 2.90037 1.69924 0.007517 -0.015767 -0.006974
0.93543 5.96285 2.56643 0.010363 0.011518 -0.013236
2.04724 7.67811 1.65985 0.000338 -0.016884 0.000268
5.77267 0.81621 2.53088 0.002950 -0.015202 -0.029414
6.71537 2.57148 1.67677 -0.000026 -0.012366 0.000725
5.77530 5.68547 2.53725 0.013427 0.018584 -0.013072
6.76885 7.42156 1.66092 0.003535 -0.020027 0.001687
5.99635 2.19345 13.07584 0.051012 -0.038088 -0.074655
0.79315 0.12102 14.51214 -0.008591 0.010766 0.013752
7.47720 8.33896 16.27136 -0.007275 0.018597 0.005978
1.46184 2.63438 15.83430 0.019129 -0.045238 0.006890
1.22810 5.95250 15.55158 0.131610 -0.022519 0.081564
7.09031 5.19415 17.98365 -0.653151 0.089486 -0.174581
4.52035 6.16032 18.67155 0.643256 -0.272531 0.455858
3.56880 6.66890 17.67508 -0.406515 0.172052 -0.600313
-----------------------------------------------------------------------------------
total drift: 0.076972 0.093755 0.035963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9543310694 eV
energy without entropy= -846.9659269143 energy(sigma->0) = -846.95819635
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
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 0.619 0.952 0.478 2.048
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.045
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.901 0.440 1.942
29 0.623 0.957 0.475 2.055
30 0.629 0.982 0.499 2.111
31 0.622 0.963 0.486 2.072
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
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 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.984 0.005 4.223
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.992 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 2.949 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
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 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.222
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 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
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 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.006 4.235
93 1.231 3.007 0.005 4.242
94 1.236 2.971 0.006 4.213
95 1.233 2.994 0.005 4.233
96 1.244 2.987 0.010 4.242
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.243 2.960 0.010 4.213
100 1.238 2.949 0.009 4.196
101 1.252 2.946 0.017 4.215
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.147 0.005 0.000 0.153
116 0.159 0.006 0.000 0.166
117 0.160 0.006 0.000 0.167
--------------------------------------------------
tot 108.13 239.31 16.11 363.56
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1047.778
User time (sec): 859.473
System time (sec): 188.305
Elapsed time (sec): 1049.111
Maximum memory used (kb): 942372.
Average memory used (kb): N/A
Minor page faults: 302295
Major page faults: 0
Voluntary context switches: 22649