iterations/neb0_image02_iter41_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 09:19:06
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 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 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 0.819 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 1.65 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 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 0.694- 92 1.63 94 1.63 95 1.64 100 1.65
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 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 0.385 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 1.67 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 0.786 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 0.097 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 1.65 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 0.577 0.646- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.680- 31 1.63 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 0.645 0.633- 114 0.97 10 1.63
100 0.624 0.540 0.760- 115 0.98 31 1.65
101 0.382 0.680 0.795- 116 0.96 117 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 0.128 0.610 0.665- 99 0.97
115 0.723 0.534 0.766- 100 0.98
116 0.468 0.631 0.799- 101 0.96
117 0.366 0.683 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
0.301801160 0.087263780 0.608344010
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345432170 0.345222180 0.536410800
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335005650 0.588390450 0.619479550
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347119560 0.836984640 0.539594980
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814389660 0.121567660 0.616723570
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839041920 0.352936220 0.535874890
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819458310 0.655581040 0.649726200
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842278810 0.856259060 0.544337470
0.965700030 0.385980320 0.651060820
0.542655420 0.214025980 0.647820110
0.570292800 0.510871840 0.694334640
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299327310 0.185876490 0.551791270
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360627420 0.434933130 0.595124290
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199044280 0.407042280 0.513303070
0.267386660 0.070075480 0.356091680
0.150950870 0.069746970 0.637315090
0.014060210 0.144516440 0.335923740
0.896194820 0.230285400 0.658591010
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.384555830 0.688472810 0.566849910
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376756860 0.944693120 0.591101910
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188110330 0.860808900 0.519404130
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920811870 0.535733700 0.679745750
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785651590 0.200888590 0.556102830
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924366780 0.427974670 0.585799810
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706394480 0.435367490 0.514282790
0.758857240 0.097326340 0.359627710
0.667889120 0.097461840 0.650323400
0.508313220 0.185781620 0.337721450
0.392995630 0.149849600 0.661594270
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.842865680 0.718298340 0.584813170
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887373660 0.978578940 0.593588600
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693654580 0.905903030 0.519073760
0.776272950 0.621851440 0.359577360
0.671999550 0.577324830 0.646373070
0.520238550 0.681272050 0.334016810
0.423833140 0.585402730 0.680409430
0.569326260 0.342860860 0.689786510
0.539858490 0.262963700 0.580284210
0.827680190 0.776588640 0.698231780
0.121676510 0.366106650 0.673630260
0.180823550 0.644646400 0.632523270
0.624160840 0.540066400 0.759850110
0.382466070 0.680273870 0.794900690
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
0.615907980 0.224766790 0.557781300
0.080790440 0.012502810 0.619411450
0.767677260 0.855908590 0.694630780
0.150130900 0.269978590 0.675777640
0.127658830 0.610217650 0.664649730
0.722933310 0.534475410 0.766158690
0.467916460 0.631330610 0.798948930
0.366406880 0.683321770 0.753799450
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
0.30180116 0.08726378 0.60834401
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34543217 0.34522218 0.53641080
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33500565 0.58839045 0.61947955
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34711956 0.83698464 0.53959498
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81438966 0.12156766 0.61672357
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83904192 0.35293622 0.53587489
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81945831 0.65558104 0.64972620
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84227881 0.85625906 0.54433747
0.96570003 0.38598032 0.65106082
0.54265542 0.21402598 0.64782011
0.57029280 0.51087184 0.69433464
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29932731 0.18587649 0.55179127
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36062742 0.43493313 0.59512429
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19904428 0.40704228 0.51330307
0.26738666 0.07007548 0.35609168
0.15095087 0.06974697 0.63731509
0.01406021 0.14451644 0.33592374
0.89619482 0.23028540 0.65859101
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38455583 0.68847281 0.56684991
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37675686 0.94469312 0.59110191
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18811033 0.86080890 0.51940413
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92081187 0.53573370 0.67974575
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78565159 0.20088859 0.55610283
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92436678 0.42797467 0.58579981
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70639448 0.43536749 0.51428279
0.75885724 0.09732634 0.35962771
0.66788912 0.09746184 0.65032340
0.50831322 0.18578162 0.33772145
0.39299563 0.14984960 0.66159427
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84286568 0.71829834 0.58481317
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88737366 0.97857894 0.59358860
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69365458 0.90590303 0.51907376
0.77627295 0.62185144 0.35957736
0.67199955 0.57732483 0.64637307
0.52023855 0.68127205 0.33401681
0.42383314 0.58540273 0.68040943
0.56932626 0.34286086 0.68978651
0.53985849 0.26296370 0.58028421
0.82768019 0.77658864 0.69823178
0.12167651 0.36610665 0.67363026
0.18082355 0.64464640 0.63252327
0.62416084 0.54006640 0.75985011
0.38246607 0.68027387 0.79490069
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
0.61590798 0.22476679 0.55778130
0.08079044 0.01250281 0.61941145
0.76767726 0.85590859 0.69463078
0.15013090 0.26997859 0.67577764
0.12765883 0.61021765 0.66464973
0.72293331 0.53447541 0.76615869
0.46791646 0.63133061 0.79894893
0.36640688 0.68332177 0.75379945
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94084708 0.85032620 14.25208880
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36600160 3.36395539 12.56686057
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26440226 5.73346483 14.51296866
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38244407 8.15584617 12.64145852
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93567345 1.18459418 14.44840245
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17589296 3.43912347 12.55430544
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98506400 6.38819144 15.22157750
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20743425 8.34366228 12.75256406
9.41009012 3.76111575 15.25284455
5.28780806 2.08553764 15.17692223
5.55711554 4.97809869 16.26664976
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91674109 1.81124000 12.92718930
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51406898 4.23812760 13.94238143
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93955116 3.96635023 12.02550007
2.60550118 0.68283790 8.34240193
1.47091358 0.67963679 14.93081399
0.13700719 1.40821444 7.86991389
8.73280911 2.24397463 15.42925943
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.74723507 6.70869937 13.27997830
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67123941 9.20539206 13.84814639
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83300725 8.38799738 12.16843375
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97268552 5.22036061 15.92486591
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65564050 1.95752271 13.02819915
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00732570 4.17032214 13.72393049
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88333386 4.24236014 12.04845263
7.39454778 0.94837900 8.42524291
6.50812531 0.94969936 15.23556851
4.95316668 1.81031556 7.91203006
3.82947518 1.46018245 15.49961885
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.21315290 6.99932888 13.70081581
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64685290 9.53558634 13.90640377
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75919220 8.82740901 12.16069395
7.56425203 6.05951942 8.42406333
6.54817866 5.62563789 15.14302144
5.06937091 6.63853286 7.82523894
4.12996574 5.70435153 15.94041440
5.54769726 3.34094594 16.16009762
5.26055388 2.56240244 13.59471278
8.06518063 7.56732822 16.35795071
1.18565485 3.56746035 15.78159417
1.76200253 6.28164081 14.81855276
6.08202296 5.26257982 17.80152523
3.72687178 6.62880628 18.62267900
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
6.00160445 2.19019953 13.06752181
0.78724790 0.12183138 14.51137324
7.48049288 8.34024719 16.27358763
1.46292353 2.63075777 15.83190230
1.24394849 5.94615605 15.57120119
7.04449351 5.20809943 17.94932062
4.55952772 6.15188749 18.71751987
3.57038589 6.65850599 17.65977230
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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) : 0.4233303E+04 (-0.2386542E+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 = 45928.58577733
-Hartree energ DENC = -76033.05422028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94580997
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00425484
eigenvalues EBANDS = -1935.23878655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.30275173 eV
energy without entropy = 4233.29849689 energy(sigma->0) = 4233.30133345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663839E+04 (-0.4562785E+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 = 45928.58577733
-Hartree energ DENC = -76033.05422028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94580997
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02145052
eigenvalues EBANDS = -6599.09486549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.53613153 eV
energy without entropy = -430.55758205 energy(sigma->0) = -430.54328170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128386E+03 (-0.5106352E+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 = 45928.58577733
-Hartree energ DENC = -76033.05422028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94580997
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01344896
eigenvalues EBANDS = -7111.92541623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37468384 eV
energy without entropy = -943.38813279 energy(sigma->0) = -943.37916682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219609E+02 (-0.1215078E+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 = 45928.58577733
-Hartree energ DENC = -76033.05422028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94580997
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01324013
eigenvalues EBANDS = -7124.12129639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57077282 eV
energy without entropy = -955.58401295 energy(sigma->0) = -955.57518620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4004872E+00 (-0.3999429E+00)
number of electron 559.9999714 magnetization
augmentation part 51.8932088 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -76033.05422028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94580997
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01318573
eigenvalues EBANDS = -7124.52172919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97126002 eV
energy without entropy = -955.98444575 energy(sigma->0) = -955.97565527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080985E+03 (-0.4708729E+02)
number of electron 559.9999763 magnetization
augmentation part 42.2511318 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77336.70799369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91794312
PAW double counting = 45913.43168441 -45516.80703686
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.02194632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.87280519 eV
energy without entropy = -847.88440101 energy(sigma->0) = -847.87667047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4636075E+00 (-0.1444410E+01)
number of electron 559.9999764 magnetization
augmentation part 41.5712923 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77543.77639918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08142190
PAW double counting = 65581.45098430 -65184.50241773
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.97733110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.40919765 eV
energy without entropy = -847.42079349 energy(sigma->0) = -847.41306293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3326678E+00 (-0.9605763E-01)
number of electron 559.9999763 magnetization
augmentation part 41.7840292 magnetization
Broyden mixing:
rms(total) = 0.59350E+00 rms(broyden)= 0.59348E+00
rms(prec ) = 0.61071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0863 1.0863 2.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77639.44215280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04410499
PAW double counting = 75615.57299602 -75218.68571356
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.88030870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07652989 eV
energy without entropy = -847.08812573 energy(sigma->0) = -847.08039517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4471451E-01 (-0.4081598E-01)
number of electron 559.9999763 magnetization
augmentation part 41.7097251 magnetization
Broyden mixing:
rms(total) = 0.85617E-01 rms(broyden)= 0.85572E-01
rms(prec ) = 0.96026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.5209 1.0382 1.0382 1.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77762.27016373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95266801
PAW double counting = 83460.43708650 -83064.12444483
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5367.34150549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03181538 eV
energy without entropy = -847.04341123 energy(sigma->0) = -847.03568066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7270312E-02 (-0.7347826E-02)
number of electron 559.9999763 magnetization
augmentation part 41.6657947 magnetization
Broyden mixing:
rms(total) = 0.59453E-01 rms(broyden)= 0.59423E-01
rms(prec ) = 0.67487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.5540 1.6599 1.0267 1.0267 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77785.15798539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51237663
PAW double counting = 83023.43644620 -82627.08773184
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5345.05673547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03908569 eV
energy without entropy = -847.05068154 energy(sigma->0) = -847.04295097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1754053E-03 (-0.6658766E-03)
number of electron 559.9999763 magnetization
augmentation part 41.6796684 magnetization
Broyden mixing:
rms(total) = 0.34086E-01 rms(broyden)= 0.34082E-01
rms(prec ) = 0.42711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.5054 2.2238 1.0340 1.0340 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77795.25792082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61033881
PAW double counting = 82818.03858825 -82421.60983197
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5335.13497953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03926110 eV
energy without entropy = -847.05085694 energy(sigma->0) = -847.04312638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1679419E-02 (-0.7042650E-03)
number of electron 559.9999763 magnetization
augmentation part 41.6799985 magnetization
Broyden mixing:
rms(total) = 0.11891E-01 rms(broyden)= 0.11879E-01
rms(prec ) = 0.20858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.9379 2.5222 1.1440 1.1440 0.9004 0.9224 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77811.63676112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74977181
PAW double counting = 82497.94878733 -82101.45539141
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.96189130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04094051 eV
energy without entropy = -847.05253636 energy(sigma->0) = -847.04480580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3500965E-02 (-0.4323068E-03)
number of electron 559.9999763 magnetization
augmentation part 41.6852850 magnetization
Broyden mixing:
rms(total) = 0.13486E-01 rms(broyden)= 0.13480E-01
rms(prec ) = 0.17590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
3.1166 2.5427 1.1389 1.1389 1.1434 1.1434 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77823.87179830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81861823
PAW double counting = 82393.63289060 -81997.08965252
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5306.84904367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04444148 eV
energy without entropy = -847.05603733 energy(sigma->0) = -847.04830676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4102142E-02 (-0.2913533E-03)
number of electron 559.9999763 magnetization
augmentation part 41.6851335 magnetization
Broyden mixing:
rms(total) = 0.94506E-02 rms(broyden)= 0.94422E-02
rms(prec ) = 0.12285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
3.4608 2.4684 2.0969 1.1280 1.1280 0.9064 1.0350 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77830.97619076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84321928
PAW double counting = 82441.04988857 -82044.50474506
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.77525983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04854362 eV
energy without entropy = -847.06013947 energy(sigma->0) = -847.05240890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4694019E-02 (-0.1131442E-03)
number of electron 559.9999763 magnetization
augmentation part 41.6827601 magnetization
Broyden mixing:
rms(total) = 0.34136E-02 rms(broyden)= 0.34075E-02
rms(prec ) = 0.53902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
4.7560 2.7568 2.4941 1.0838 1.0838 1.0745 1.0745 0.9101 0.9101 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77838.97504385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87879345
PAW double counting = 82534.01473621 -82137.47782035
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.80844728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05323764 eV
energy without entropy = -847.06483349 energy(sigma->0) = -847.05710292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2430294E-02 (-0.4381552E-04)
number of electron 559.9999763 magnetization
augmentation part 41.6815921 magnetization
Broyden mixing:
rms(total) = 0.36761E-02 rms(broyden)= 0.36747E-02
rms(prec ) = 0.43528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
5.3213 2.8256 2.4721 1.0350 1.0350 1.2341 1.0172 1.0172 1.0979 0.9535
0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77843.34769052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88360592
PAW double counting = 82557.17595910 -82160.64318502
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5287.43890159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05566793 eV
energy without entropy = -847.06726378 energy(sigma->0) = -847.05953322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1083781E-02 (-0.2071727E-04)
number of electron 559.9999763 magnetization
augmentation part 41.6816649 magnetization
Broyden mixing:
rms(total) = 0.24946E-02 rms(broyden)= 0.24929E-02
rms(prec ) = 0.29611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
5.6253 2.8194 2.4602 1.2376 1.2376 1.0044 1.0044 1.3469 1.0516 1.0516
0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77844.51857398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87841874
PAW double counting = 82540.78267508 -82144.25072030
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.26309543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05675172 eV
energy without entropy = -847.06834756 energy(sigma->0) = -847.06061700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.6769743E-03 (-0.2940337E-05)
number of electron 559.9999763 magnetization
augmentation part 41.6819533 magnetization
Broyden mixing:
rms(total) = 0.13658E-02 rms(broyden)= 0.13655E-02
rms(prec ) = 0.17411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8574
6.7944 3.1774 2.4975 2.4975 0.9727 0.9727 1.1801 1.1801 0.8761 1.0262
1.0262 0.9727 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77845.17725916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87511541
PAW double counting = 82530.57961142 -82134.04806200
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.60137853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05742869 eV
energy without entropy = -847.06902454 energy(sigma->0) = -847.06129397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5606135E-03 (-0.4014457E-05)
number of electron 559.9999763 magnetization
augmentation part 41.6823012 magnetization
Broyden mixing:
rms(total) = 0.69301E-03 rms(broyden)= 0.69226E-03
rms(prec ) = 0.85068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
7.0618 3.4053 2.6037 2.4855 0.9905 0.9905 1.2035 1.2035 1.0252 1.0252
1.0930 1.0930 0.8706 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77845.89446426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87240547
PAW double counting = 82523.74880458 -82127.21802048
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.88125879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05798930 eV
energy without entropy = -847.06958515 energy(sigma->0) = -847.06185459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1028851E-03 (-0.3035927E-05)
number of electron 559.9999763 magnetization
augmentation part 41.6820371 magnetization
Broyden mixing:
rms(total) = 0.64213E-03 rms(broyden)= 0.64104E-03
rms(prec ) = 0.72149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
7.3229 3.5670 2.8114 2.4791 1.2460 1.2460 0.9846 0.9846 1.2190 0.9207
0.9207 1.0132 1.0132 0.8215 0.7239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77846.05717385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87512752
PAW double counting = 82525.07193090 -82128.54119013
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.72133080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05809219 eV
energy without entropy = -847.06968804 energy(sigma->0) = -847.06195747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3959119E-04 (-0.3353562E-06)
number of electron 559.9999763 magnetization
augmentation part 41.6821627 magnetization
Broyden mixing:
rms(total) = 0.57282E-03 rms(broyden)= 0.57278E-03
rms(prec ) = 0.62054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
7.4148 3.7929 2.8219 2.4518 1.7665 1.2118 1.2118 0.9706 0.9706 1.0545
1.0545 0.8613 0.8798 0.8798 0.9678 0.9678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77846.11736186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87512777
PAW double counting = 82524.39000282 -82127.85818139
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.66226329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05813178 eV
energy without entropy = -847.06972763 energy(sigma->0) = -847.06199706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2067244E-04 (-0.2099460E-06)
number of electron 559.9999763 magnetization
augmentation part 41.6822038 magnetization
Broyden mixing:
rms(total) = 0.26490E-03 rms(broyden)= 0.26480E-03
rms(prec ) = 0.29884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
7.7706 4.6606 2.9391 2.4998 2.2643 0.9905 0.9905 1.1855 1.1855 0.9847
0.9847 1.0275 1.0275 1.0635 1.0212 0.8547 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77846.16707870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87565093
PAW double counting = 82526.77799541 -82130.24557838
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.61368588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05815245 eV
energy without entropy = -847.06974830 energy(sigma->0) = -847.06201773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8068848E-05 (-0.1673306E-06)
number of electron 559.9999763 magnetization
augmentation part 41.6822038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45928.58577733
-Hartree energ DENC = -77846.22708884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87640303
PAW double counting = 82527.32098014 -82130.78834332
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.55465570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05816052 eV
energy without entropy = -847.06975637 energy(sigma->0) = -847.06202580
--------------------------------------------------------------------------------------------------------
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 -90.3302 2 -90.3109 3 -90.2575 4 -89.9512 5 -90.0977
6 -90.2250 7 -90.4598 8 -90.1995 9 -90.2523 10 -90.3106
11 -89.9225 12 -90.4763 13 -90.2120 14 -90.4079 15 -90.4725
16 -90.2932 17 -91.2175 18 -89.9658 19 -90.4136 20 -90.1968
21 -90.5019 22 -90.2591 23 -90.1832 24 -90.6895 25 -89.9437
26 -90.6046 27 -90.1902 28 -91.2312 29 -90.8238 30 -90.6646
31 -90.5362 32 -75.4345 33 -76.3481 34 -76.1592 35 -76.0361
36 -76.4490 37 -76.1451 38 -76.1508 39 -76.0068 40 -76.0617
41 -76.2539 42 -76.0706 43 -75.7489 44 -76.2111 45 -76.3526
46 -76.2131 47 -76.7968 48 -75.4637 49 -76.0001 50 -76.1101
51 -76.2261 52 -76.4144 53 -76.2274 54 -76.1668 55 -76.2356
56 -76.0489 57 -76.3540 58 -76.0497 59 -76.3788 60 -76.1347
61 -76.0860 62 -76.5482 63 -75.4645 64 -76.5314 65 -76.1413
66 -76.9733 67 -76.5022 68 -76.4476 69 -76.1254 70 -76.6334
71 -76.0726 72 -76.4012 73 -76.0574 74 -76.5739 75 -76.2885
76 -76.8019 77 -76.3032 78 -76.4093 79 -75.4904 80 -76.1302
81 -76.0955 82 -76.5591 83 -76.4831 84 -76.2642 85 -76.1687
86 -76.9849 87 -76.0477 88 -76.5803 89 -76.0391 90 -76.5317
91 -76.1939 92 -76.3096 93 -76.2023 94 -76.4082 95 -76.5613
96 -76.5908 97 -76.3192 98 -76.4224 99 -76.0806 100 -76.3889
101 -74.5874 102 -38.9222 103 -40.6565 104 -38.9577 105 -40.6066
106 -38.9373 107 -40.7058 108 -38.9655 109 -40.6832 110 -40.5200
111 -40.3625 112 -40.5613 113 -40.3126 114 -40.1737 115 -40.6126
116 -38.7021 117 -38.6296
E-fermi : -1.1400 XC(G=0): -6.1461 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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262 -3.0620 2.00000
263 -3.0391 2.00000
264 -3.0200 2.00000
265 -3.0039 2.00000
266 -2.9778 2.00000
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270 -2.8532 2.00000
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272 -2.7632 2.00000
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274 -2.7010 2.00000
275 -2.6681 2.00000
276 -2.5576 2.00000
277 -2.5013 2.00000
278 -2.4893 2.00000
279 -2.4230 2.00000
280 -1.3084 2.00003
281 2.5244 -0.00000
282 3.1361 -0.00000
283 3.6211 -0.00000
284 4.0206 -0.00000
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286 4.4731 0.00000
287 4.5050 0.00000
288 4.5583 0.00000
289 4.6036 0.00000
290 4.8256 0.00000
291 4.8326 0.00000
292 5.1120 0.00000
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294 5.1857 0.00000
295 5.2330 0.00000
296 5.2826 0.00000
297 5.3336 0.00000
298 5.3880 0.00000
299 5.4562 0.00000
300 5.4854 0.00000
301 5.5970 0.00000
302 5.6151 0.00000
303 5.7082 0.00000
304 5.7253 0.00000
305 5.8497 0.00000
306 5.9042 0.00000
307 5.9699 0.00000
308 6.0048 0.00000
309 6.0751 0.00000
310 6.1128 0.00000
311 6.1899 0.00000
312 6.2171 0.00000
313 6.2403 0.00000
314 6.2427 0.00000
315 6.3225 0.00000
316 6.3458 0.00000
317 6.3534 0.00000
318 6.4087 0.00000
319 6.4415 0.00000
320 6.5109 0.00000
321 6.5346 0.00000
322 6.5495 0.00000
323 6.5808 0.00000
324 6.5887 0.00000
325 6.6207 0.00000
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331 6.8070 0.00000
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335 6.8977 0.00000
336 6.9235 0.00000
337 6.9662 0.00000
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339 7.0391 0.00000
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
19.213 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -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 0.199 0.018 0.074 -0.082 -0.008 -0.033
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0.018 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
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 57560.26000 57504.29953-69136.16230 -96.04094 435.71659 -170.29528
Hartree 67487.00110 67194.66775-56835.32125 -7.23654 468.65066 -112.79663
E(xc) -2611.00340 -2609.53607 -2611.11918 0.57089 -0.13840 -0.41336
Local ************************118066.44827 107.37015 -924.38517 251.53261
n-local -800.32249 -795.27487 -781.40423 -10.82118 -4.73767 0.54448
augment 335.30464 332.13957 329.83117 0.97331 1.71913 1.92980
Kinetic 10529.95232 10478.93290 10442.14303 12.74009 26.19252 27.19613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1600361 -24.0624273 -41.9873051 7.5558049 3.0176661 -2.3022448
in kB -12.3593725 -17.3307620 -30.2410053 5.4420053 2.1734487 -1.6581725
external PRESSURE = -19.9770466 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 -.452E+00 -.752E+00 -.269E-01 -.444E-04 -.123E-03 -.236E-03
0.237E+01 0.782E+01 0.231E+03 -.253E+01 -.761E+01 -.231E+03 0.808E-01 -.258E+00 -.301E+00 -.263E-05 -.464E-04 0.179E-03
0.455E+02 0.562E+02 -.456E+03 -.454E+02 -.573E+02 0.456E+03 -.116E+00 0.111E+01 0.174E+00 0.449E-04 -.267E-03 0.453E-03
0.244E+01 -.908E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.137E-04 -.122E-05 0.109E-03
0.175E+02 -.607E+00 -.776E+02 -.147E+02 0.193E+01 0.781E+02 -.281E+01 -.795E+00 -.109E+01 -.880E-04 -.352E-04 -.401E-03
0.816E+01 0.272E+00 0.375E+03 -.798E+01 -.907E-01 -.375E+03 -.184E+00 -.167E+00 0.297E+00 -.396E-04 -.559E-04 0.379E-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 0.208E-03 -.359E-03 0.734E-06
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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 -.405E-05 -.600E-04 -.366E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.113E-04 -.474E-04 -.595E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.285E-04 -.331E-04 -.112E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.137E-04 0.724E-04 -.146E-03
-.343E+02 0.378E+02 -.269E+02 0.401E+02 -.407E+02 0.225E+02 -.582E+01 0.288E+01 0.438E+01 0.200E-04 -.606E-04 0.475E-06
0.454E+02 0.547E+02 -.968E+02 -.512E+02 -.594E+02 0.935E+02 0.581E+01 0.465E+01 0.330E+01 -.974E-05 -.102E-03 0.677E-04
0.463E+02 -.763E+02 -.146E+03 -.511E+02 0.829E+02 0.146E+03 0.489E+01 -.666E+01 0.449E+00 -.708E-04 -.473E-04 0.150E-03
-.252E+02 0.751E+02 -.163E+03 0.277E+02 -.830E+02 0.164E+03 -.250E+01 0.778E+01 -.541E+00 0.358E-04 -.170E-04 0.263E-03
0.358E+02 -.133E+01 -.198E+03 -.402E+02 -.141E+01 0.204E+03 0.458E+01 0.270E+01 -.636E+01 -.146E-05 0.575E-04 0.324E-03
-.904E+02 0.461E+01 -.160E+03 0.983E+02 -.492E+01 0.161E+03 -.806E+01 0.385E+00 -.151E+01 -.536E-04 0.689E-04 0.150E-03
-.540E+02 0.245E+02 -.131E+03 0.619E+02 -.289E+02 0.133E+03 -.740E+01 0.420E+01 -.111E+01 -.136E-03 0.729E-04 0.140E-03
0.338E+02 -.288E+02 -.605E+02 -.353E+02 0.291E+02 0.526E+02 0.153E+01 -.364E+00 0.805E+01 -.651E-04 0.723E-04 0.286E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.240E+02 0.102E+03 0.625E-12 0.675E-13 -.163E-12 0.138E+03 0.241E+02 -.102E+03 -.488E-03 0.914E-03 0.246E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.026263 0.084714 0.045574
3.64319 1.18663 7.19093 -0.076437 -0.052036 -0.089207
2.94085 0.85033 14.25209 0.010154 0.014328 0.021077
0.98016 3.85214 3.50165 -0.002699 -0.024318 -0.041933
0.91191 3.70066 10.83196 -0.029073 0.526543 -0.568014
3.42637 3.59238 5.35134 -0.006112 0.014189 -0.095412
3.36600 3.36396 12.56686 0.025520 -0.068759 -0.134135
1.25716 6.12920 8.94385 -0.104131 -0.221070 0.215757
3.70061 6.06168 7.17946 -0.039871 -0.001115 0.028550
3.26440 5.73346 14.51297 -0.015009 0.026587 0.019699
1.10768 8.70983 3.42919 -0.002246 -0.006536 -0.052919
0.86185 8.51466 10.85531 0.481575 -0.235989 0.007962
3.50580 8.47334 5.34819 -0.024841 -0.027071 -0.098960
3.38244 8.15585 12.64146 0.024947 0.066841 -0.091901
6.08976 1.66641 9.05526 0.026528 -0.048066 -0.235048
8.47391 0.94253 7.21552 0.070579 -0.037625 -0.125924
7.93567 1.18459 14.44840 -0.023792 0.009009 0.023234
5.81565 3.57445 3.47499 0.049781 -0.007785 -0.027516
5.84833 4.11701 10.79491 -0.277600 0.854661 -0.213214
8.25403 3.36542 5.37144 0.011218 0.063673 -0.102910
8.17589 3.43912 12.55431 0.018641 0.042280 0.007123
6.16166 6.59339 9.01815 -0.056925 -0.085735 0.095031
8.53625 5.87040 7.14229 0.060079 0.019927 0.008149
7.98506 6.38819 15.22158 -0.041945 -0.012273 0.076026
5.88685 8.45173 3.45303 0.041213 0.001397 -0.015377
5.75108 8.99104 10.84739 0.350285 -0.648785 0.559050
8.35242 8.26439 5.29994 0.008730 0.012788 -0.125983
8.20743 8.34366 12.75256 0.026106 -0.058769 0.076817
9.41009 3.76112 15.25284 -0.047391 0.097417 -0.007927
5.28781 2.08554 15.17692 0.105117 0.045913 0.043519
5.55712 4.97810 16.26665 0.303253 -0.163804 0.080888
0.69799 0.14651 2.41642 -0.012486 -0.017728 0.025471
0.79461 0.27824 10.26788 -0.109333 -0.025196 -0.004431
2.93808 2.34424 6.28344 0.006148 0.004033 0.041854
2.91674 1.81124 12.92719 -0.040377 0.015454 -0.024621
1.50512 2.61629 2.51596 0.002282 0.039392 0.015800
1.52236 2.69321 9.71735 -0.029699 -0.162515 -0.060166
4.07524 4.76882 6.27120 0.021214 -0.066957 -0.001350
3.51407 4.23813 13.94238 -0.009279 0.079369 0.041198
4.53334 3.00847 4.30796 0.029933 -0.021512 0.017398
4.37021 3.65170 11.25589 -0.525625 -0.661649 1.237184
2.17067 4.24195 4.54961 -0.035542 0.020068 0.025644
1.93955 3.96635 12.02550 0.034283 0.009674 0.025263
2.60550 0.68284 8.34240 0.018290 -0.005278 -0.006621
1.47091 0.67964 14.93081 -0.034527 -0.008205 -0.007186
0.13701 1.40821 7.86991 -0.031003 0.025093 -0.013190
8.73281 2.24397 15.42926 -0.001065 -0.028647 0.021088
0.49536 5.06854 2.56549 -0.005872 -0.018927 0.028654
0.69133 5.13438 10.09884 -0.285516 0.165675 -0.468228
3.00486 7.23003 6.27931 -0.013206 0.046921 -0.001120
3.74724 6.70870 13.27998 0.060918 -0.036770 0.023451
1.61609 7.42942 2.49391 0.004006 0.005834 0.027518
1.40408 7.58213 9.65039 -0.047036 0.132792 0.025736
4.11017 9.66701 6.28089 0.020124 -0.021643 0.030744
3.67124 9.20539 13.84815 0.007016 -0.005320 -0.000326
4.64460 7.88531 4.34328 0.010038 0.003464 0.039506
4.28641 8.47814 11.32577 0.100751 -0.123426 0.097066
2.27596 9.10900 4.49739 -0.010471 0.024265 0.041127
1.83301 8.38800 12.16843 0.007481 -0.093771 -0.015363
2.70045 5.62431 8.39224 0.062464 0.019342 -0.062453
0.28041 6.25708 7.65577 -0.011905 0.062638 -0.073787
8.97269 5.22036 15.92487 0.045663 -0.015336 -0.010351
5.43753 9.62382 2.44379 0.010939 -0.013022 0.018936
5.60880 0.78033 10.33861 0.070735 -0.060331 0.255886
7.96584 1.89758 6.00423 -0.025283 0.020625 0.047469
7.65564 1.95752 13.02820 0.009245 0.018712 -0.001520
6.33914 2.30596 2.53196 -0.011874 0.025742 0.012044
6.42018 3.16217 9.60558 0.084414 -0.053966 0.200755
8.56655 4.33340 6.63840 -0.011059 -0.085331 -0.026008
9.00733 4.17032 13.72393 0.035398 -0.027984 -0.010920
9.50238 3.20729 4.35038 0.047347 -0.033516 0.009248
9.22310 3.17975 11.40751 1.099252 -0.326013 -1.726644
6.98005 3.94776 4.55312 -0.039588 0.011657 0.021296
6.88333 4.24236 12.04845 0.016285 0.000950 0.006524
7.39455 0.94838 8.42524 -0.093609 0.025111 0.089226
6.50813 0.94970 15.23557 -0.027399 -0.026281 -0.052482
4.95317 1.81032 7.91203 0.080211 0.016435 0.097167
3.82948 1.46018 15.49962 -0.036990 -0.001958 -0.067307
5.40081 4.76328 2.47208 -0.007190 -0.004489 -0.002509
5.72889 5.64051 10.25825 -0.195590 0.063524 -0.330647
8.05086 6.77733 5.88571 -0.032973 0.037737 0.012909
8.21315 6.99933 13.70082 0.077484 0.050934 -0.047853
6.37924 7.16884 2.51406 0.010807 0.019528 0.019961
6.31915 8.09314 9.62248 -0.005318 0.128716 -0.042032
8.66875 9.20291 6.59193 0.011928 -0.019536 0.028795
8.64685 9.53559 13.90640 0.037013 -0.020680 -0.032363
9.59971 8.13111 4.27945 0.058664 -0.028442 0.027180
9.12757 8.07245 11.38136 -0.643067 0.471699 1.578358
7.08244 8.86113 4.48485 -0.048302 0.037626 0.007632
6.75919 8.82741 12.16069 -0.009052 0.011868 -0.006715
7.56425 6.05952 8.42406 -0.024606 -0.005848 0.004153
6.54818 5.62564 15.14302 -0.000170 -0.063536 -0.145656
5.06937 6.63853 7.82524 0.014001 0.021745 -0.038100
4.12997 5.70435 15.94041 -0.296887 0.093749 -0.228323
5.54770 3.34095 16.16010 0.079455 0.062843 -0.101255
5.26055 2.56240 13.59471 -0.036018 -0.096784 -0.039018
8.06518 7.56733 16.35795 -0.037268 -0.051569 -0.082571
1.18565 3.56746 15.78159 0.046023 0.010645 -0.004185
1.76200 6.28164 14.81855 -0.026936 0.052829 0.083682
6.08202 5.26258 17.80153 -0.157584 0.210500 -0.155591
3.72687 6.62881 18.62268 -0.751801 0.475912 0.183036
1.00570 1.09031 2.51267 0.003255 -0.016332 -0.014617
1.94674 2.90037 1.69924 0.007492 -0.015795 -0.006794
0.93543 5.96285 2.56643 0.010432 0.011573 -0.013043
2.04724 7.67811 1.65985 0.000310 -0.016885 0.000332
5.77267 0.81621 2.53088 0.002913 -0.015432 -0.029145
6.71537 2.57148 1.67677 0.000098 -0.012476 0.001219
5.77530 5.68547 2.53725 0.013440 0.018665 -0.012662
6.76885 7.42156 1.66092 0.003656 -0.019883 0.002116
6.00160 2.19020 13.06752 0.024131 -0.030985 -0.067296
0.78725 0.12183 14.51137 -0.031461 -0.015558 -0.003375
7.48049 8.34025 16.27359 0.032455 -0.065041 -0.005519
1.46292 2.63076 15.83190 0.028906 -0.045802 0.006902
1.24395 5.94616 15.57120 0.131367 -0.039407 0.105191
7.04449 5.20810 17.94932 -0.186982 0.071040 0.012493
4.55953 6.15189 18.71752 0.483355 -0.206604 -0.014332
3.57039 6.65851 17.65977 0.086408 -0.072546 0.178385
-----------------------------------------------------------------------------------
total drift: 0.073238 0.096332 0.015694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0581605210 eV
energy without entropy= -847.0697563690 energy(sigma->0) = -847.06202580
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.122
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.962 0.486 2.068
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.108
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 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 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 0.468 2.030
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 0.602 0.901 0.441 1.943
29 0.624 0.959 0.477 2.060
30 0.629 0.979 0.495 2.103
31 0.624 0.969 0.490 2.083
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 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 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 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 2.987 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 2.990 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 2.989 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 2.948 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 2.992 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 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 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 2.987 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.237 2.970 0.006 4.213
95 1.233 2.992 0.005 4.230
96 1.244 2.986 0.010 4.241
97 1.243 2.953 0.011 4.207
98 1.245 2.960 0.011 4.216
99 1.241 2.966 0.010 4.217
100 1.239 2.962 0.010 4.211
101 1.247 2.947 0.015 4.209
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 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.158 0.006 0.000 0.165
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.33 16.12 363.57
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1029.526
User time (sec): 865.392
System time (sec): 164.134
Elapsed time (sec): 1030.795
Maximum memory used (kb): 944400.
Average memory used (kb): N/A
Minor page faults: 307149
Major page faults: 0
Voluntary context switches: 22571