./iterations/neb0_image02_iter40_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 08:58:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 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 0.335 0.588 0.620- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 51 1.62 55 1.63 57 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.570 0.511 0.695- 92 1.63 94 1.64 95 1.64 100 1.64
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 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.68
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 0.151 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.384 0.688 0.567- 14 1.62 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.861 0.519- 14 1.64 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 0.921 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 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 0.843 0.718 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.578 0.646- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.586 0.680- 31 1.64 10 1.67
95 0.569 0.343 0.690- 30 1.62 31 1.64
96 0.540 0.263 0.580- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.644 0.632- 114 0.97 10 1.63
100 0.624 0.540 0.760- 115 0.97 31 1.64
101 0.382 0.680 0.795- 116 0.97 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.081 0.013 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.127 0.610 0.665- 99 0.97
115 0.723 0.534 0.766- 100 0.97
116 0.468 0.631 0.799- 101 0.97
117 0.366 0.684 0.754- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301864960 0.087334890 0.608391420
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345404650 0.345198150 0.536347430
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335059370 0.588450510 0.619554480
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347049950 0.837047190 0.539570600
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814322690 0.121529040 0.616721780
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839023480 0.352899810 0.535881920
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819546950 0.655697290 0.649767170
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842254020 0.856138370 0.544356070
0.965607400 0.386081780 0.651077310
0.542666340 0.214046480 0.647857060
0.570474470 0.510777410 0.694507820
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299365150 0.185857450 0.551815150
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360582280 0.434948140 0.595153940
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199021940 0.407022010 0.513297510
0.267386660 0.070075480 0.356091680
0.151021720 0.069722480 0.637329220
0.014060210 0.144516440 0.335923740
0.896236910 0.230237960 0.658576060
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.384280720 0.688371970 0.566800440
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376767090 0.944719660 0.591118580
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188007080 0.861021180 0.519404040
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920641380 0.535690460 0.679716720
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785635220 0.200834240 0.556109150
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924309910 0.427963550 0.585802030
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706396340 0.435361800 0.514290170
0.758857240 0.097326340 0.359627710
0.667818850 0.097617400 0.650342140
0.508313220 0.185781620 0.337721450
0.393016910 0.149860920 0.661588380
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.842657700 0.718319360 0.584814500
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887358160 0.978554070 0.593587790
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693651000 0.905896630 0.519077490
0.776272950 0.621851440 0.359577360
0.671948390 0.577556820 0.646464950
0.520238550 0.681272050 0.334016810
0.423612370 0.585511720 0.680413530
0.569133040 0.342897540 0.689808630
0.539883950 0.263094820 0.580347110
0.827637450 0.776609310 0.698214890
0.121693610 0.366172880 0.673651660
0.180742990 0.644401640 0.632416230
0.624476990 0.539607710 0.759923170
0.382279150 0.680350960 0.794906380
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
0.615853530 0.224813510 0.557822770
0.080861270 0.012507220 0.619419810
0.767663020 0.855900660 0.694629180
0.150136260 0.269973870 0.675790060
0.127452200 0.610328240 0.664535910
0.723109430 0.534324240 0.766222150
0.467787180 0.631256600 0.798904240
0.366046230 0.683627360 0.753688030
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
0.30186496 0.08733489 0.60839142
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34540465 0.34519815 0.53634743
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33505937 0.58845051 0.61955448
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34704995 0.83704719 0.53957060
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81432269 0.12152904 0.61672178
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83902348 0.35289981 0.53588192
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81954695 0.65569729 0.64976717
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84225402 0.85613837 0.54435607
0.96560740 0.38608178 0.65107731
0.54266634 0.21404648 0.64785706
0.57047447 0.51077741 0.69450782
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29936515 0.18585745 0.55181515
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36058228 0.43494814 0.59515394
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19902194 0.40702201 0.51329751
0.26738666 0.07007548 0.35609168
0.15102172 0.06972248 0.63732922
0.01406021 0.14451644 0.33592374
0.89623691 0.23023796 0.65857606
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38428072 0.68837197 0.56680044
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37676709 0.94471966 0.59111858
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18800708 0.86102118 0.51940404
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92064138 0.53569046 0.67971672
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78563522 0.20083424 0.55610915
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92430991 0.42796355 0.58580203
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70639634 0.43536180 0.51429017
0.75885724 0.09732634 0.35962771
0.66781885 0.09761740 0.65034214
0.50831322 0.18578162 0.33772145
0.39301691 0.14986092 0.66158838
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84265770 0.71831936 0.58481450
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88735816 0.97855407 0.59358779
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69365100 0.90589663 0.51907749
0.77627295 0.62185144 0.35957736
0.67194839 0.57755682 0.64646495
0.52023855 0.68127205 0.33401681
0.42361237 0.58551172 0.68041353
0.56913304 0.34289754 0.68980863
0.53988395 0.26309482 0.58034711
0.82763745 0.77660931 0.69821489
0.12169361 0.36617288 0.67365166
0.18074299 0.64440164 0.63241623
0.62447699 0.53960771 0.75992317
0.38227915 0.68035096 0.79490638
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
0.61585353 0.22481351 0.55782277
0.08086127 0.01250722 0.61941981
0.76766302 0.85590066 0.69462918
0.15013626 0.26997387 0.67579006
0.12745220 0.61032824 0.66453591
0.72310943 0.53432424 0.76622215
0.46778718 0.63125660 0.79890424
0.36604623 0.68362736 0.75368803
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94146877 0.85101912 14.25319950
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36573344 3.36372124 12.56537596
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26492572 5.73405007 14.51472410
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38176577 8.15645567 12.64088735
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93502087 1.18421786 14.44836051
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17571328 3.43876868 12.55447014
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98592774 6.38932422 15.22253733
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20719269 8.34248624 12.75299981
9.40918750 3.76210441 15.25323087
5.28791447 2.08573740 15.17778789
5.55888579 4.97717853 16.27070696
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91710982 1.81105447 12.92774875
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51362912 4.23827386 13.94307606
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93933347 3.96615271 12.02536981
2.60550118 0.68283790 8.34240193
1.47160397 0.67939816 14.93114502
0.13700719 1.40821444 7.86991389
8.73321925 2.24351236 15.42890919
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.74455431 6.70771675 13.27881933
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67133909 9.20565068 13.84853693
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83200115 8.39006590 12.16843164
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97102421 5.21993926 15.92418581
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65548099 1.95699310 13.02834721
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00677154 4.17021378 13.72398250
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88335198 4.24230469 12.04862553
7.39454778 0.94837900 8.42524291
6.50744058 0.95121518 15.23600755
4.95316668 1.81031556 7.91203006
3.82968254 1.46029276 15.49948086
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.21112628 6.99953371 13.70084697
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64670187 9.53534400 13.90638480
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75915731 8.82734665 12.16078133
7.56425203 6.05951942 8.42406333
6.54768014 5.62789847 15.14517398
5.06937091 6.63853286 7.82523894
4.12781449 5.70541356 15.94051045
5.54581446 3.34130336 16.16061584
5.26080197 2.56368012 13.59618638
8.06476416 7.56752963 16.35755501
1.18582148 3.56810572 15.78209552
1.76121753 6.27925579 14.81604506
6.08510362 5.25811020 17.80323685
3.72505037 6.62955747 18.62281230
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00107387 2.19065478 13.06849335
0.78793809 0.12187435 14.51156909
7.48035412 8.34016992 16.27355015
1.46297576 2.63071178 15.83219327
1.24193502 5.94723368 15.56853465
7.04620968 5.20662638 17.95080734
4.55826797 6.15116631 18.71647289
3.56687160 6.66148376 17.65716199
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233251E+04 (-0.2386539E+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 = 45922.01672521
-Hartree energ DENC = -76026.48473961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94333373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00347708
eigenvalues EBANDS = -1935.28746058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.25125224 eV
energy without entropy = 4233.24777515 energy(sigma->0) = 4233.25009321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663788E+04 (-0.4562734E+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 = 45922.01672521
-Hartree energ DENC = -76026.48473961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94333373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02099202
eigenvalues EBANDS = -6599.09271936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.53649160 eV
energy without entropy = -430.55748362 energy(sigma->0) = -430.54348894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128435E+03 (-0.5106407E+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 = 45922.01672521
-Hartree energ DENC = -76026.48473961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94333373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01286324
eigenvalues EBANDS = -7111.92813079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38003181 eV
energy without entropy = -943.39289505 energy(sigma->0) = -943.38431956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219676E+02 (-0.1215143E+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 = 45922.01672521
-Hartree energ DENC = -76026.48473961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94333373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01270793
eigenvalues EBANDS = -7124.12473591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57679225 eV
energy without entropy = -955.58950017 energy(sigma->0) = -955.58102822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4005059E+00 (-0.3999618E+00)
number of electron 559.9999691 magnetization
augmentation part 51.8939629 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -76026.48473961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94333373
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01266978
eigenvalues EBANDS = -7124.52520366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97729814 eV
energy without entropy = -955.98996792 energy(sigma->0) = -955.98152140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081056E+03 (-0.4709086E+02)
number of electron 559.9999744 magnetization
augmentation part 42.2521073 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77330.36332938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91710502
PAW double counting = 45914.96403016 -45518.34115244
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.79384808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.87170271 eV
energy without entropy = -847.88329853 energy(sigma->0) = -847.87556798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4648480E+00 (-0.1443212E+01)
number of electron 559.9999745 magnetization
augmentation part 41.5720687 magnetization
Broyden mixing:
rms(total) = 0.14617E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77537.65349304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08130271
PAW double counting = 65584.34833083 -65187.40275144
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.52573581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40685469 eV
energy without entropy = -847.41845054 energy(sigma->0) = -847.41071997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3332180E+00 (-0.9597648E-01)
number of electron 559.9999744 magnetization
augmentation part 41.7847386 magnetization
Broyden mixing:
rms(total) = 0.59325E+00 rms(broyden)= 0.59323E+00
rms(prec ) = 0.61048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0864 1.0864 2.5001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77633.54961615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04603271
PAW double counting = 75623.98138188 -75227.09710094
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.19982628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07363673 eV
energy without entropy = -847.08523258 energy(sigma->0) = -847.07750201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4489440E-01 (-0.4086095E-01)
number of electron 559.9999744 magnetization
augmentation part 41.7105145 magnetization
Broyden mixing:
rms(total) = 0.85649E-01 rms(broyden)= 0.85604E-01
rms(prec ) = 0.96082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.5211 1.0380 1.0380 1.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77756.53772568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95136779
PAW double counting = 83464.47309021 -83068.16418724
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.49677947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02874233 eV
energy without entropy = -847.04033818 energy(sigma->0) = -847.03260761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7175008E-02 (-0.7321973E-02)
number of electron 559.9999744 magnetization
augmentation part 41.6667166 magnetization
Broyden mixing:
rms(total) = 0.59439E-01 rms(broyden)= 0.59409E-01
rms(prec ) = 0.67498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.5540 1.6620 1.0270 1.0270 0.6455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77779.48358078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51117418
PAW double counting = 83028.74700244 -82632.40226298
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.15374224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03591734 eV
energy without entropy = -847.04751318 energy(sigma->0) = -847.03978262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1431416E-03 (-0.6683964E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6804599 magnetization
Broyden mixing:
rms(total) = 0.33964E-01 rms(broyden)= 0.33961E-01
rms(prec ) = 0.42621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5067 2.2239 1.0334 1.0334 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77789.70446616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61058042
PAW double counting = 82821.00727410 -82424.58215314
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.11278776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03606048 eV
energy without entropy = -847.04765633 energy(sigma->0) = -847.03992576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1613963E-02 (-0.6961348E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6808434 magnetization
Broyden mixing:
rms(total) = 0.11857E-01 rms(broyden)= 0.11845E-01
rms(prec ) = 0.20863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
2.9415 2.5215 1.1452 1.1452 0.9011 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77806.10032953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74972814
PAW double counting = 82502.77781732 -82106.28807754
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.92230489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03767444 eV
energy without entropy = -847.04927029 energy(sigma->0) = -847.04153972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3491902E-02 (-0.4370042E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6860741 magnetization
Broyden mixing:
rms(total) = 0.13469E-01 rms(broyden)= 0.13463E-01
rms(prec ) = 0.17570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
3.1209 2.5430 1.1417 1.1417 1.1444 1.1444 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77818.46236558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81918625
PAW double counting = 82398.29016582 -82001.75065658
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.68298830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04116634 eV
energy without entropy = -847.05276219 energy(sigma->0) = -847.04503163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4099094E-02 (-0.2915366E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6859111 magnetization
Broyden mixing:
rms(total) = 0.94413E-02 rms(broyden)= 0.94330E-02
rms(prec ) = 0.12266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
3.4528 2.4704 2.0888 1.1324 1.1324 0.9038 1.0359 1.0147 1.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77825.61504248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84384563
PAW double counting = 82445.84840055 -82049.30704414
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.56091705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04526544 eV
energy without entropy = -847.05686128 energy(sigma->0) = -847.04913072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4652715E-02 (-0.1123969E-03)
number of electron 559.9999744 magnetization
augmentation part 41.6835239 magnetization
Broyden mixing:
rms(total) = 0.34232E-02 rms(broyden)= 0.34171E-02
rms(prec ) = 0.54049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
4.7554 2.7564 2.4932 1.0874 1.0874 1.0742 1.0742 0.9091 0.9091 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77833.56561292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87921112
PAW double counting = 82538.71557391 -82142.18271027
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.64187204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04991815 eV
energy without entropy = -847.06151400 energy(sigma->0) = -847.05378344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2433304E-02 (-0.4352532E-04)
number of electron 559.9999744 magnetization
augmentation part 41.6823829 magnetization
Broyden mixing:
rms(total) = 0.36961E-02 rms(broyden)= 0.36947E-02
rms(prec ) = 0.43725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.3254 2.8296 2.4708 1.0401 1.0401 1.2476 1.0173 1.0173 1.0973 0.9458
0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77837.97583357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88416137
PAW double counting = 82561.89533183 -82165.36647662
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.23502652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05235146 eV
energy without entropy = -847.06394730 energy(sigma->0) = -847.05621674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1083467E-02 (-0.2146120E-04)
number of electron 559.9999744 magnetization
augmentation part 41.6824647 magnetization
Broyden mixing:
rms(total) = 0.25309E-02 rms(broyden)= 0.25290E-02
rms(prec ) = 0.29957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
5.6276 2.8231 2.4593 1.3624 1.2233 1.2233 1.0065 1.0065 1.0513 1.0513
0.8503 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77839.14749706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87888191
PAW double counting = 82545.64253283 -82149.11443088
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.05841378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05343492 eV
energy without entropy = -847.06503077 energy(sigma->0) = -847.05730021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.6754135E-03 (-0.3010767E-05)
number of electron 559.9999744 magnetization
augmentation part 41.6827552 magnetization
Broyden mixing:
rms(total) = 0.13739E-02 rms(broyden)= 0.13737E-02
rms(prec ) = 0.17499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
6.7916 3.1791 2.5016 2.5016 0.9726 0.9726 1.1796 1.1796 0.8742 1.0312
1.0312 0.9660 0.9660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77839.80562296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87569889
PAW double counting = 82535.40060188 -82138.87292823
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.39735198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05411034 eV
energy without entropy = -847.06570619 energy(sigma->0) = -847.05797562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5660962E-03 (-0.4130721E-05)
number of electron 559.9999744 magnetization
augmentation part 41.6830990 magnetization
Broyden mixing:
rms(total) = 0.69641E-03 rms(broyden)= 0.69562E-03
rms(prec ) = 0.85242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8517
7.0729 3.4081 2.6058 2.4869 0.9897 0.9897 1.2014 1.2014 1.0232 1.0232
1.0930 1.0930 0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77840.52773735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87302998
PAW double counting = 82528.37524206 -82131.84833375
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.67236942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05467643 eV
energy without entropy = -847.06627228 energy(sigma->0) = -847.05854172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1021426E-03 (-0.3028189E-05)
number of electron 559.9999744 magnetization
augmentation part 41.6828323 magnetization
Broyden mixing:
rms(total) = 0.65012E-03 rms(broyden)= 0.64904E-03
rms(prec ) = 0.72938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8177
7.3290 3.5661 2.8138 2.4789 1.2413 1.2413 0.9837 0.9837 1.2237 0.9244
0.9244 1.0291 0.9941 0.8308 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77840.69003148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87572613
PAW double counting = 82529.87525512 -82133.34836618
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.51285422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05477858 eV
energy without entropy = -847.06637442 energy(sigma->0) = -847.05864386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3947419E-04 (-0.3258273E-06)
number of electron 559.9999744 magnetization
augmentation part 41.6829611 magnetization
Broyden mixing:
rms(total) = 0.57224E-03 rms(broyden)= 0.57220E-03
rms(prec ) = 0.62040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
7.4264 3.7935 2.8197 2.4493 1.7664 1.2041 1.2041 0.9684 0.9684 1.0525
1.0525 0.8785 0.8785 0.8612 0.9677 0.9677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77840.74779163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87571011
PAW double counting = 82529.22102794 -82132.69305499
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.45620153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05481805 eV
energy without entropy = -847.06641390 energy(sigma->0) = -847.05868333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2074293E-04 (-0.2064363E-06)
number of electron 559.9999744 magnetization
augmentation part 41.6830032 magnetization
Broyden mixing:
rms(total) = 0.26770E-03 rms(broyden)= 0.26761E-03
rms(prec ) = 0.30209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
7.7597 4.6475 2.9370 2.4994 2.2589 0.9887 0.9887 1.1790 1.1790 0.9885
0.9885 1.0285 1.0285 1.0704 1.0158 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77840.79660967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87622408
PAW double counting = 82531.62041457 -82135.09186580
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.40849402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05483879 eV
energy without entropy = -847.06643464 energy(sigma->0) = -847.05870408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8475661E-05 (-0.1675324E-06)
number of electron 559.9999744 magnetization
augmentation part 41.6830032 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45922.01672521
-Hartree energ DENC = -77840.85619214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87699539
PAW double counting = 82532.15305710 -82135.62428009
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.34991958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05484727 eV
energy without entropy = -847.06644312 energy(sigma->0) = -847.05871255
--------------------------------------------------------------------------------------------------------
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 -90.3262 2 -90.3088 3 -90.2488 4 -89.9508 5 -90.0932
6 -90.2238 7 -90.4524 8 -90.1966 9 -90.2504 10 -90.2895
11 -89.9221 12 -90.4690 13 -90.2108 14 -90.4026 15 -90.4700
16 -90.2909 17 -91.2161 18 -89.9654 19 -90.4123 20 -90.1955
21 -90.4985 22 -90.2567 23 -90.1812 24 -90.6927 25 -89.9433
26 -90.6011 27 -90.1890 28 -91.2273 29 -90.8243 30 -90.6612
31 -90.5503 32 -75.4345 33 -76.3417 34 -76.1575 35 -76.0280
36 -76.4491 37 -76.1416 38 -76.1493 39 -75.9764 40 -76.0609
41 -76.2553 42 -76.0697 43 -75.7461 44 -76.2083 45 -76.3471
46 -76.2101 47 -76.7908 48 -75.4636 49 -75.9966 50 -76.1086
51 -76.2084 52 -76.4145 53 -76.2243 54 -76.1652 55 -76.2251
56 -76.0481 57 -76.3511 58 -76.0489 59 -76.3745 60 -76.1323
61 -76.0836 62 -76.5617 63 -75.4645 64 -76.5284 65 -76.1396
66 -76.9694 67 -76.5023 68 -76.4454 69 -76.1237 70 -76.6304
71 -76.0718 72 -76.3963 73 -76.0565 74 -76.5701 75 -76.2859
76 -76.8070 77 -76.3010 78 -76.4097 79 -75.4905 80 -76.1279
81 -76.0939 82 -76.5653 83 -76.4832 84 -76.2612 85 -76.1669
86 -76.9805 87 -76.0469 88 -76.5739 89 -76.0383 90 -76.5254
91 -76.1916 92 -76.3019 93 -76.2002 94 -76.3993 95 -76.5676
96 -76.5823 97 -76.3326 98 -76.4129 99 -76.0715 100 -76.4138
101 -74.5942 102 -38.9222 103 -40.6568 104 -38.9577 105 -40.6069
106 -38.9373 107 -40.7062 108 -38.9656 109 -40.6835 110 -40.5140
111 -40.3591 112 -40.5794 113 -40.2972 114 -40.1776 115 -40.6539
116 -38.6989 117 -38.5988
E-fermi : -1.1443 XC(G=0): -6.1462 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -3.0016 2.00000
266 -2.9762 2.00000
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276 -2.5574 2.00000
277 -2.5008 2.00000
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279 -2.4226 2.00000
280 -1.3127 2.00004
281 2.5241 -0.00000
282 3.1361 -0.00000
283 3.6208 -0.00000
284 4.0180 -0.00000
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286 4.4723 0.00000
287 4.5041 0.00000
288 4.5567 0.00000
289 4.6052 0.00000
290 4.8235 0.00000
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296 5.2845 0.00000
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299 5.4561 0.00000
300 5.4850 0.00000
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302 5.6170 0.00000
303 5.7100 0.00000
304 5.7267 0.00000
305 5.8509 0.00000
306 5.9041 0.00000
307 5.9689 0.00000
308 6.0055 0.00000
309 6.0760 0.00000
310 6.1114 0.00000
311 6.1914 0.00000
312 6.2181 0.00000
313 6.2403 0.00000
314 6.2442 0.00000
315 6.3249 0.00000
316 6.3474 0.00000
317 6.3552 0.00000
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336 6.9238 0.00000
337 6.9685 0.00000
338 7.0159 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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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 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 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
13.355 -7.077 0.200 0.018 0.074 -0.082 -0.008 -0.033
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0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-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 57551.70189 57497.22711-69127.10084 -95.08987 434.92431 -169.38776
Hartree 67480.78652 67189.14799-56828.95865 -6.68817 468.10730 -112.29015
E(xc) -2611.00170 -2609.53754 -2611.12424 0.57070 -0.13833 -0.41651
Local ************************118051.09165 105.91557 -923.00893 250.06242
n-local -800.45604 -795.31498 -781.28329 -10.80976 -4.75202 0.61201
augment 335.32061 332.15540 329.83134 0.97017 1.72090 1.93062
Kinetic 10530.01723 10479.00335 10441.99540 12.73731 26.20822 27.21222
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2291254 -24.0845078 -41.9514313 7.6059431 3.0614496 -2.2771423
in kB -12.4091334 -17.3466653 -30.2151675 5.4781169 2.2049835 -1.6400927
external PRESSURE = -19.9903221 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 0.111E+02 0.733E+02 -.425E+01 -.103E+02 -.733E+02 -.450E+00 -.750E+00 -.301E-01 -.431E-04 -.120E-03 -.244E-03
0.237E+01 0.782E+01 0.231E+03 -.252E+01 -.761E+01 -.231E+03 0.815E-01 -.257E+00 -.302E+00 -.487E-05 -.445E-04 0.177E-03
0.455E+02 0.563E+02 -.456E+03 -.454E+02 -.574E+02 0.456E+03 -.126E+00 0.108E+01 0.133E+00 0.501E-04 -.268E-03 0.443E-03
0.244E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.120E-04 -.171E-05 0.119E-03
0.175E+02 -.605E+00 -.775E+02 -.148E+02 0.193E+01 0.781E+02 -.282E+01 -.797E+00 -.110E+01 -.899E-04 -.348E-04 -.416E-03
0.816E+01 0.272E+00 0.375E+03 -.798E+01 -.905E-01 -.375E+03 -.184E+00 -.167E+00 0.296E+00 -.398E-04 -.558E-04 0.388E-03
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0.901E+02 -.465E+02 0.892E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.207E-03 -.364E-03 0.292E-05
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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 -.443E-05 -.622E-04 -.355E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.132E-04 -.469E-04 -.612E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.273E-04 -.314E-04 -.794E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.151E-04 0.744E-04 -.145E-03
-.343E+02 0.378E+02 -.269E+02 0.401E+02 -.407E+02 0.224E+02 -.582E+01 0.289E+01 0.438E+01 0.165E-04 -.569E-04 0.780E-06
0.454E+02 0.547E+02 -.968E+02 -.513E+02 -.594E+02 0.935E+02 0.582E+01 0.465E+01 0.330E+01 -.111E-04 -.104E-03 0.646E-04
0.463E+02 -.764E+02 -.146E+03 -.512E+02 0.830E+02 0.146E+03 0.490E+01 -.667E+01 0.448E+00 -.750E-04 -.455E-04 0.149E-03
-.251E+02 0.751E+02 -.163E+03 0.276E+02 -.829E+02 0.164E+03 -.249E+01 0.776E+01 -.537E+00 0.388E-04 -.181E-04 0.264E-03
0.359E+02 -.158E+01 -.198E+03 -.404E+02 -.116E+01 0.204E+03 0.460E+01 0.268E+01 -.638E+01 -.117E-05 0.564E-04 0.326E-03
-.906E+02 0.439E+01 -.160E+03 0.986E+02 -.468E+01 0.161E+03 -.811E+01 0.365E+00 -.151E+01 -.539E-04 0.686E-04 0.151E-03
-.539E+02 0.245E+02 -.131E+03 0.617E+02 -.289E+02 0.132E+03 -.737E+01 0.419E+01 -.110E+01 -.139E-03 0.731E-04 0.140E-03
0.338E+02 -.290E+02 -.609E+02 -.352E+02 0.292E+02 0.532E+02 0.153E+01 -.378E+00 0.795E+01 -.644E-04 0.704E-04 0.289E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.245E+02 0.102E+03 0.988E-12 0.000E+00 0.147E-11 0.138E+03 0.246E+02 -.102E+03 -.537E-03 0.973E-03 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.024298 0.082406 0.049205
3.64319 1.18663 7.19093 -0.076982 -0.052283 -0.087639
2.94147 0.85102 14.25320 0.002341 -0.009468 -0.016240
0.98016 3.85214 3.50165 -0.002808 -0.024416 -0.040413
0.91191 3.70066 10.83196 -0.038109 0.524745 -0.573174
3.42637 3.59238 5.35134 -0.006204 0.014027 -0.093964
3.36573 3.36372 12.56538 0.025374 -0.037726 -0.040962
1.25716 6.12920 8.94385 -0.104704 -0.221272 0.217624
3.70061 6.06168 7.17946 -0.040001 -0.001041 0.029838
3.26493 5.73405 14.51472 -0.028950 -0.016581 -0.058840
1.10768 8.70983 3.42919 -0.002361 -0.006569 -0.051370
0.86185 8.51466 10.85531 0.467164 -0.227910 -0.001158
3.50580 8.47334 5.34819 -0.024891 -0.027045 -0.097460
3.38177 8.15646 12.64089 0.024871 0.052136 -0.053688
6.08976 1.66641 9.05526 0.026975 -0.049185 -0.234261
8.47391 0.94253 7.21552 0.071370 -0.037395 -0.124054
7.93502 1.18422 14.44836 -0.004123 0.013866 0.024551
5.81565 3.57445 3.47499 0.049714 -0.007850 -0.025953
5.84833 4.11701 10.79491 -0.271580 0.856325 -0.209928
8.25403 3.36542 5.37144 0.011216 0.063343 -0.101320
8.17571 3.43877 12.55447 0.021312 0.035917 0.000142
6.16166 6.59339 9.01815 -0.056715 -0.084902 0.095901
8.53625 5.87040 7.14229 0.060325 0.020081 0.009536
7.98593 6.38932 15.22254 -0.097819 -0.045751 0.029276
5.88685 8.45173 3.45303 0.041158 0.001409 -0.013806
5.75108 8.99104 10.84739 0.352902 -0.649635 0.563475
8.35242 8.26439 5.29994 0.008732 0.012747 -0.124313
8.20719 8.34249 12.75300 0.024070 -0.015121 0.044528
9.40919 3.76210 15.25323 -0.003081 0.035615 -0.023982
5.28791 2.08574 15.17779 0.082729 0.065274 0.025450
5.55889 4.97718 16.27071 0.187772 -0.088746 -0.061772
0.69799 0.14651 2.41642 -0.012568 -0.017605 0.024922
0.79461 0.27824 10.26788 -0.110438 -0.021707 -0.010887
2.93808 2.34424 6.28344 0.006147 0.004457 0.041093
2.91711 1.81105 12.92775 -0.037390 0.025211 -0.034741
1.50512 2.61629 2.51596 0.002281 0.039189 0.015275
1.52236 2.69321 9.71735 -0.028985 -0.162517 -0.061452
4.07524 4.76882 6.27120 0.021153 -0.067328 -0.001982
3.51363 4.23827 13.94308 -0.010613 0.058711 0.000116
4.53334 3.00847 4.30796 0.030234 -0.021513 0.016671
4.37021 3.65170 11.25589 -0.517615 -0.662241 1.222195
2.17067 4.24195 4.54961 -0.035953 0.020081 0.024920
1.93933 3.96615 12.02537 0.032135 0.010696 0.022636
2.60550 0.68284 8.34240 0.019363 -0.005131 -0.007861
1.47160 0.67940 14.93115 -0.041684 -0.004955 0.002571
0.13701 1.40821 7.86991 -0.031855 0.025347 -0.014767
8.73322 2.24351 15.42891 -0.003916 -0.018212 0.022525
0.49536 5.06854 2.56549 -0.005954 -0.018780 0.028108
0.69133 5.13438 10.09884 -0.285488 0.166374 -0.469388
3.00486 7.23003 6.27931 -0.013258 0.047175 -0.001774
3.74455 6.70772 13.27882 0.069618 -0.001647 0.015526
1.61609 7.42942 2.49391 0.004010 0.005612 0.026987
1.40408 7.58213 9.65039 -0.045690 0.131710 0.026363
4.11017 9.66701 6.28089 0.020116 -0.022060 0.030000
3.67134 9.20565 13.84854 0.004617 -0.015526 -0.012174
4.64460 7.88531 4.34328 0.010331 0.003427 0.038770
4.28641 8.47814 11.32577 0.099228 -0.121760 0.092128
2.27596 9.10900 4.49739 -0.010889 0.024240 0.040370
1.83200 8.39007 12.16843 0.032451 -0.099590 -0.001842
2.70045 5.62431 8.39224 0.062961 0.019205 -0.063175
0.28041 6.25708 7.65577 -0.012282 0.062623 -0.074524
8.97102 5.21994 15.92419 0.059062 0.006084 0.018275
5.43753 9.62382 2.44379 0.010859 -0.012901 0.018372
5.60880 0.78033 10.33861 0.070414 -0.059595 0.255214
7.96584 1.89758 6.00423 -0.025522 0.021036 0.046632
7.65548 1.95699 13.02835 0.007858 0.026782 -0.010579
6.33914 2.30596 2.53196 -0.011876 0.025536 0.011512
6.42018 3.16217 9.60558 0.083646 -0.053580 0.201241
8.56655 4.33340 6.63840 -0.011224 -0.085660 -0.026680
9.00677 4.17021 13.72398 0.037377 -0.024059 -0.006577
9.50238 3.20729 4.35038 0.047678 -0.033428 0.008491
9.22310 3.17975 11.40751 1.093145 -0.325757 -1.720687
6.98005 3.94776 4.55312 -0.040068 0.011683 0.020527
6.88335 4.24230 12.04863 0.011010 -0.000239 0.001248
7.39455 0.94838 8.42524 -0.093809 0.025218 0.088646
6.50744 0.95122 15.23601 -0.003604 -0.054153 -0.045348
4.95317 1.81032 7.91203 0.079980 0.016589 0.096735
3.82968 1.46029 15.49948 -0.027293 0.004178 -0.035084
5.40081 4.76328 2.47208 -0.007263 -0.004337 -0.003081
5.72889 5.64051 10.25825 -0.195847 0.061991 -0.330166
8.05086 6.77733 5.88571 -0.033122 0.037980 0.012220
8.21113 6.99953 13.70085 0.088835 0.024569 -0.025329
6.37924 7.16884 2.51406 0.010805 0.019286 0.019408
6.31915 8.09314 9.62248 -0.005756 0.128053 -0.042791
8.66875 9.20291 6.59193 0.011724 -0.020070 0.027902
8.64670 9.53534 13.90638 0.030295 -0.023445 -0.026348
9.59971 8.13111 4.27945 0.059007 -0.028408 0.026407
9.12757 8.07245 11.38136 -0.650373 0.465720 1.584854
7.08244 8.86113 4.48485 -0.048791 0.037603 0.006842
6.75916 8.82735 12.16078 -0.007304 0.009065 -0.007137
7.56425 6.05952 8.42406 -0.024595 -0.006053 0.003624
6.54768 5.62790 15.14517 -0.013279 -0.077169 -0.113984
5.06937 6.63853 7.82524 0.013631 0.021528 -0.038630
4.12781 5.70541 15.94051 -0.150441 0.045608 -0.136347
5.54581 3.34130 16.16062 0.088563 0.058519 -0.083703
5.26080 2.56368 13.59619 -0.028482 -0.098563 -0.049900
8.06476 7.56753 16.35756 -0.014701 -0.033801 -0.048928
1.18582 3.56811 15.78210 0.018676 -0.008472 -0.008182
1.76122 6.27926 14.81605 -0.042117 0.080917 0.078289
6.08510 5.25811 17.80324 -0.224073 0.233541 -0.112098
3.72505 6.62956 18.62281 -0.727909 0.456508 0.058304
1.00570 1.09031 2.51267 0.003190 -0.016409 -0.014438
1.94674 2.90037 1.69924 0.007442 -0.015820 -0.006536
0.93543 5.96285 2.56643 0.010355 0.011484 -0.012850
2.04724 7.67811 1.65985 0.000260 -0.016892 0.000595
5.77267 0.81621 2.53088 0.002845 -0.015514 -0.028961
6.71537 2.57148 1.67677 0.000044 -0.012502 0.001495
5.77530 5.68547 2.53725 0.013368 0.018582 -0.012467
6.76885 7.42156 1.66092 0.003602 -0.019885 0.002406
6.00107 2.19065 13.06849 0.022304 -0.030564 -0.065667
0.78794 0.12187 14.51157 -0.032722 -0.016045 -0.006098
7.48035 8.34017 16.27355 0.022847 -0.049677 -0.006785
1.46298 2.63071 15.83219 0.016830 -0.018599 0.003542
1.24194 5.94723 15.56853 0.124689 -0.050976 0.126814
7.04621 5.20663 17.95081 -0.116212 0.069594 0.024653
4.55827 6.15117 18.71647 0.433454 -0.178878 -0.026260
3.56687 6.66148 17.65716 0.118525 -0.084683 0.315555
-----------------------------------------------------------------------------------
total drift: 0.080452 0.100606 0.012978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0548472692 eV
energy without entropy= -847.0664431172 energy(sigma->0) = -847.05871255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.962 0.487 2.071
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.508 2.106
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.954 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.624 0.959 0.476 2.059
30 0.629 0.980 0.496 2.105
31 0.624 0.967 0.488 2.079
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 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.005 4.226
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.227
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 4.196
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 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.969 0.006 4.212
95 1.233 2.992 0.005 4.231
96 1.245 2.986 0.010 4.241
97 1.243 2.954 0.011 4.208
98 1.245 2.959 0.011 4.215
99 1.241 2.967 0.010 4.218
100 1.239 2.964 0.010 4.213
101 1.247 2.944 0.015 4.207
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 0.158
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 0.158 0.006 0.000 0.164
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1029.459
User time (sec): 848.550
System time (sec): 180.908
Elapsed time (sec): 1030.699
Maximum memory used (kb): 942996.
Average memory used (kb): N/A
Minor page faults: 304597
Major page faults: 0
Voluntary context switches: 22755