iterations/neb0_image02_iter77_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 2025.07.02 01:50:11
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 0.301 0.088 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 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
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 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 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 0.840 0.354 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 0.821 0.654 0.649- 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 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.573 0.511 0.692- 92 1.63 100 1.64 95 1.64 94 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 0.297 0.186 0.551- 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 0.360 0.435 0.594- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.408 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 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 0.231 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 0.386 0.689 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 0.376 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.535 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 17 1.64 21 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 0.927 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 0.707 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.661- 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 0.847 0.719 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 0.889 0.979 0.593- 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 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.573 0.643- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.585 0.679- 31 1.64 10 1.66
95 0.574 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.258 0.579- 110 0.98 30 1.65
97 0.826 0.773 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.647 0.635- 114 0.97 10 1.63
100 0.620 0.551 0.756- 115 0.97 31 1.64
101 0.384 0.679 0.798- 117 0.97 116 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 0.223 0.557- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.854 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.137 0.609 0.668- 99 0.97
115 0.717 0.541 0.766- 100 0.97
116 0.474 0.635 0.802- 101 0.98
117 0.372 0.676 0.756- 101 0.97
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
0.300540710 0.087741580 0.607940750
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345188120 0.344560880 0.535944430
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335278440 0.589069060 0.618776730
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347299400 0.836797480 0.539377280
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815126550 0.121989740 0.616717590
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839663060 0.354068160 0.535980860
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821141560 0.653731280 0.648828990
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843031950 0.856789850 0.544306390
0.966882040 0.386098290 0.651024040
0.543377310 0.212788420 0.646879420
0.572570930 0.510773540 0.691605470
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296570880 0.185751030 0.551210870
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360180010 0.435371300 0.594415150
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199124470 0.407695480 0.513087390
0.267386660 0.070075480 0.356091680
0.149572500 0.069804560 0.636820930
0.014060210 0.144516440 0.335923740
0.895679670 0.230935290 0.658924730
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386364290 0.689020740 0.566706200
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375613160 0.945110950 0.590790510
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187913390 0.856567650 0.519214670
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922298140 0.535284430 0.679891080
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786178380 0.202245190 0.556395180
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926567650 0.428178830 0.585654870
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706524000 0.435705010 0.514320290
0.758857240 0.097326340 0.359627710
0.668016080 0.095724690 0.649681900
0.508313220 0.185781620 0.337721450
0.392552380 0.151224600 0.660910760
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.846977480 0.718736530 0.584517740
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888691420 0.979397440 0.593332140
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693864670 0.905838610 0.519110040
0.776272950 0.621851440 0.359577360
0.675048290 0.572577970 0.642825350
0.520238550 0.681272050 0.334016810
0.424876310 0.585464920 0.678804290
0.573722330 0.342736380 0.688034810
0.537968530 0.257756590 0.578831870
0.825666450 0.773279160 0.697906860
0.123239850 0.365148650 0.673054340
0.182966980 0.646652850 0.634561110
0.619856760 0.551067150 0.756488110
0.384353160 0.678937740 0.797627630
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
0.616314550 0.223272660 0.556570910
0.079077960 0.012268010 0.619193840
0.767978640 0.854093080 0.694236320
0.150874700 0.268766830 0.675407430
0.136807030 0.609002870 0.667929590
0.716561240 0.540836060 0.765500140
0.473997420 0.635017840 0.801932710
0.371930220 0.675803160 0.756430840
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
0.30054071 0.08774158 0.60794075
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34518812 0.34456088 0.53594443
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33527844 0.58906906 0.61877673
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34729940 0.83679748 0.53937728
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81512655 0.12198974 0.61671759
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83966306 0.35406816 0.53598086
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82114156 0.65373128 0.64882899
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84303195 0.85678985 0.54430639
0.96688204 0.38609829 0.65102404
0.54337731 0.21278842 0.64687942
0.57257093 0.51077354 0.69160547
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29657088 0.18575103 0.55121087
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36018001 0.43537130 0.59441515
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19912447 0.40769548 0.51308739
0.26738666 0.07007548 0.35609168
0.14957250 0.06980456 0.63682093
0.01406021 0.14451644 0.33592374
0.89567967 0.23093529 0.65892473
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38636429 0.68902074 0.56670620
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37561316 0.94511095 0.59079051
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18791339 0.85656765 0.51921467
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92229814 0.53528443 0.67989108
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78617838 0.20224519 0.55639518
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92656765 0.42817883 0.58565487
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70652400 0.43570501 0.51432029
0.75885724 0.09732634 0.35962771
0.66801608 0.09572469 0.64968190
0.50831322 0.18578162 0.33772145
0.39255238 0.15122460 0.66091076
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84697748 0.71873653 0.58451774
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88869142 0.97939744 0.59333214
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69386467 0.90583861 0.51911004
0.77627295 0.62185144 0.35957736
0.67504829 0.57257797 0.64282535
0.52023855 0.68127205 0.33401681
0.42487631 0.58546492 0.67880429
0.57372233 0.34273638 0.68803481
0.53796853 0.25775659 0.57883187
0.82566645 0.77327916 0.69790686
0.12323985 0.36514865 0.67305434
0.18296698 0.64665285 0.63456111
0.61985676 0.55106715 0.75648811
0.38435316 0.67893774 0.79762763
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
0.61631455 0.22327266 0.55657091
0.07907796 0.01226801 0.61919384
0.76797864 0.85409308 0.69423632
0.15087470 0.26876683 0.67540743
0.13680703 0.60900287 0.66792959
0.71656124 0.54083606 0.76550014
0.47399742 0.63501784 0.80193271
0.37193022 0.67580316 0.75643084
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92856485 0.85498203 14.24264135
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36362350 3.35751147 12.55593460
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26706041 5.74007742 14.49650322
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38419649 8.15402242 12.63635832
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94285394 1.18870706 14.44826235
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18194555 3.45015345 12.55678807
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00146613 6.37016679 15.20055795
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21477309 8.34883447 12.75183593
9.42160800 3.76226529 15.25198288
5.29484239 2.07347846 15.15488405
5.57931436 4.97714082 16.20271164
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.88988156 1.81001748 12.91359187
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50970928 4.24239727 13.92576792
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94033256 3.97271522 12.02044718
2.60550118 0.68283790 8.34240193
1.45748230 0.68019797 14.91923697
0.13700719 1.40821444 7.86991389
8.72778932 2.25030737 15.43707772
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76485728 6.71403858 13.27661151
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66009483 9.20946353 13.84085102
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83108820 8.34666928 12.16399514
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98716821 5.21598278 15.92827066
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66077371 1.97074185 13.03504823
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02877168 4.17231154 13.72053488
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88459594 4.24564904 12.04933117
7.39454778 0.94837900 8.42524291
6.50936245 0.93277201 15.22053965
4.95316668 1.81031556 7.91203006
3.82515601 1.47358089 15.48360579
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25321960 7.00359874 13.69389457
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65969358 9.54356206 13.90039551
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76123938 8.82678128 12.16154390
7.56425203 6.05951942 8.42406333
6.57788655 5.57938296 15.05990660
5.06937091 6.63853286 7.82523894
4.14013073 5.70495753 15.90280969
5.59053397 3.33973296 16.11905936
5.24213751 2.51166270 13.56068782
8.04555810 7.53507958 16.35033859
1.20088854 3.55812529 15.76810170
1.78288880 6.30119230 14.86629463
6.04008262 5.36977465 17.72276136
3.74526018 6.61578660 18.68656487
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
6.00556620 2.17564025 13.03916518
0.77056095 0.11954342 14.50627514
7.48342962 8.32255628 16.26434635
1.47017136 2.61895000 15.82322914
1.33309148 5.93431885 15.64804070
6.98240202 5.27007964 17.93389232
4.61878254 6.18781704 18.78742291
3.62420708 6.58524225 17.72141966
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234881E+04 (-0.2386633E+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 = 46200.37316184
-Hartree energ DENC = -76303.64013773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04151763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01328482
eigenvalues EBANDS = -1934.96721555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.88052742 eV
energy without entropy = 4234.86724260 energy(sigma->0) = 4234.87609915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665183E+04 (-0.4563417E+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 = 46200.37316184
-Hartree energ DENC = -76303.64013773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04151763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01450484
eigenvalues EBANDS = -6600.15126340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.30230042 eV
energy without entropy = -430.31680526 energy(sigma->0) = -430.30713536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130810E+03 (-0.5108737E+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 = 46200.37316184
-Hartree energ DENC = -76303.64013773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04151763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01233459
eigenvalues EBANDS = -7113.23009879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38330604 eV
energy without entropy = -943.39564064 energy(sigma->0) = -943.38741758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221292E+02 (-0.1216723E+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 = 46200.37316184
-Hartree energ DENC = -76303.64013773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04151763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01223876
eigenvalues EBANDS = -7125.44292524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59622833 eV
energy without entropy = -955.60846709 energy(sigma->0) = -955.60030791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4011808E+00 (-0.4006376E+00)
number of electron 559.9999868 magnetization
augmentation part 51.8853763 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -76303.64013773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04151763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01221518
eigenvalues EBANDS = -7125.84408243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.99740910 eV
energy without entropy = -956.00962428 energy(sigma->0) = -956.00148083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080187E+03 (-0.4704570E+02)
number of electron 559.9999892 magnetization
augmentation part 42.2473162 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01
rms(prec ) = 0.37976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
1.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -77607.35436542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98525736
PAW double counting = 45928.93836138 -45532.30707865
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.34280068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.97869737 eV
energy without entropy = -847.99029318 energy(sigma->0) = -847.98256264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4706462E+00 (-0.1440354E+01)
number of electron 559.9999892 magnetization
augmentation part 41.5670359 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -77815.25384424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.16550494
PAW double counting = 65624.52987890 -65227.57671291
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.47480655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50805119 eV
energy without entropy = -847.51964703 energy(sigma->0) = -847.51191647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3377523E+00 (-0.9578895E-01)
number of electron 559.9999891 magnetization
augmentation part 41.7798648 magnetization
Broyden mixing:
rms(total) = 0.59259E+00 rms(broyden)= 0.59257E+00
rms(prec ) = 0.60987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0868 1.0868 2.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -77911.58764678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13964477
PAW double counting = 75688.49801315 -75291.60395526
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.71828341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17029884 eV
energy without entropy = -847.18189469 energy(sigma->0) = -847.17416412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4730360E-01 (-0.4080848E-01)
number of electron 559.9999891 magnetization
augmentation part 41.7055267 magnetization
Broyden mixing:
rms(total) = 0.85524E-01 rms(broyden)= 0.85479E-01
rms(prec ) = 0.96154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
2.5209 1.0378 1.0378 1.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78034.93706848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04785944
PAW double counting = 83534.08034135 -83137.75942426
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.65663197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12299524 eV
energy without entropy = -847.13459109 energy(sigma->0) = -847.12686052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6430432E-02 (-0.7186584E-02)
number of electron 559.9999891 magnetization
augmentation part 41.6620670 magnetization
Broyden mixing:
rms(total) = 0.59226E-01 rms(broyden)= 0.59197E-01
rms(prec ) = 0.67499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
2.5540 1.6688 1.0279 1.0279 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78057.82343662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59936543
PAW double counting = 83094.39418783 -82698.03702928
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.36444173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12942567 eV
energy without entropy = -847.14102152 energy(sigma->0) = -847.13329095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9483690E-04 (-0.6677268E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6756258 magnetization
Broyden mixing:
rms(total) = 0.33488E-01 rms(broyden)= 0.33484E-01
rms(prec ) = 0.42390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.5017 2.2522 1.0323 1.0323 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78068.40493163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70339602
PAW double counting = 82882.14357902 -82485.70468792
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.96861501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12933083 eV
energy without entropy = -847.14092668 energy(sigma->0) = -847.13319612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1457814E-02 (-0.6986195E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6760159 magnetization
Broyden mixing:
rms(total) = 0.11826E-01 rms(broyden)= 0.11814E-01
rms(prec ) = 0.20942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
2.9542 2.5215 1.1470 1.1470 0.8973 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78085.07758526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84273250
PAW double counting = 82563.31668263 -82166.81221763
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.50232957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13078865 eV
energy without entropy = -847.14238450 energy(sigma->0) = -847.13465393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3640330E-02 (-0.4432396E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6812428 magnetization
Broyden mixing:
rms(total) = 0.13505E-01 rms(broyden)= 0.13499E-01
rms(prec ) = 0.17637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
3.1312 2.5411 1.1457 1.1457 1.1475 1.1475 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78097.54808761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91225385
PAW double counting = 82465.24669974 -82068.69327229
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.15395135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13442898 eV
energy without entropy = -847.14602483 energy(sigma->0) = -847.13829426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4308554E-02 (-0.2916669E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6807761 magnetization
Broyden mixing:
rms(total) = 0.93510E-02 rms(broyden)= 0.93426E-02
rms(prec ) = 0.12198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
3.4927 2.4577 2.1705 1.1333 1.1333 0.8962 1.0338 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78104.83155814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93736070
PAW double counting = 82516.35476335 -82119.80070030
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.90053183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13873753 eV
energy without entropy = -847.15033338 energy(sigma->0) = -847.14260282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4847054E-02 (-0.1164226E-03)
number of electron 559.9999891 magnetization
augmentation part 41.6785504 magnetization
Broyden mixing:
rms(total) = 0.34291E-02 rms(broyden)= 0.34230E-02
rms(prec ) = 0.53297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
4.8212 2.7676 2.4883 1.0841 1.0841 1.0808 1.0808 0.9109 0.9109 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78112.97826145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97087321
PAW double counting = 82610.86769097 -82214.32191393
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.78390207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14358459 eV
energy without entropy = -847.15518044 energy(sigma->0) = -847.14744987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2348495E-02 (-0.4151969E-04)
number of electron 559.9999891 magnetization
augmentation part 41.6773439 magnetization
Broyden mixing:
rms(total) = 0.36342E-02 rms(broyden)= 0.36328E-02
rms(prec ) = 0.43130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
5.3426 2.8263 2.4700 1.0324 1.0324 1.2257 1.0220 1.0220 1.1041 0.9552
0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78117.16638818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97521682
PAW double counting = 82629.72175755 -82233.18003141
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.59841655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14593308 eV
energy without entropy = -847.15752893 energy(sigma->0) = -847.14979836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1095755E-02 (-0.1961279E-04)
number of electron 559.9999891 magnetization
augmentation part 41.6774634 magnetization
Broyden mixing:
rms(total) = 0.24767E-02 rms(broyden)= 0.24751E-02
rms(prec ) = 0.29492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
5.6566 2.8207 2.4548 1.2912 1.2912 1.3471 0.9989 0.9989 1.0550 1.0550
0.8632 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78118.28669912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97007944
PAW double counting = 82613.73975890 -82217.19865267
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.47344407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14702884 eV
energy without entropy = -847.15862469 energy(sigma->0) = -847.15089412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.7293208E-03 (-0.2973973E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6777523 magnetization
Broyden mixing:
rms(total) = 0.13112E-02 rms(broyden)= 0.13109E-02
rms(prec ) = 0.16850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8643
6.8409 3.2107 2.5198 2.4829 0.9720 0.9720 1.1789 1.1789 0.8717 1.0276
1.0276 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78118.96921567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96673910
PAW double counting = 82603.08756278 -82206.54686521
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.78790783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14775816 eV
energy without entropy = -847.15935401 energy(sigma->0) = -847.15162344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5406363E-03 (-0.3842409E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6780610 magnetization
Broyden mixing:
rms(total) = 0.68811E-03 rms(broyden)= 0.68740E-03
rms(prec ) = 0.84562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
7.0862 3.4355 2.6235 2.4832 0.9915 0.9915 1.2380 1.2380 1.0280 1.0280
0.8707 0.8707 1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78119.66664538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96437418
PAW double counting = 82597.08331033 -82200.54334543
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.08792118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14829879 eV
energy without entropy = -847.15989464 energy(sigma->0) = -847.15216408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1058500E-03 (-0.3017571E-05)
number of electron 559.9999891 magnetization
augmentation part 41.6777772 magnetization
Broyden mixing:
rms(total) = 0.65275E-03 rms(broyden)= 0.65168E-03
rms(prec ) = 0.72872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
7.3419 3.5779 2.8158 2.4782 1.2592 1.2592 0.9865 0.9865 1.1861 1.0698
0.9065 0.9065 0.9897 0.8013 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78119.82918198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96717187
PAW double counting = 82598.27123553 -82201.73117051
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.92838824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14840464 eV
energy without entropy = -847.16000049 energy(sigma->0) = -847.15226993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3458378E-04 (-0.3553700E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6779321 magnetization
Broyden mixing:
rms(total) = 0.57813E-03 rms(broyden)= 0.57809E-03
rms(prec ) = 0.62525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
7.3813 3.7651 2.8241 2.4527 1.7050 1.2339 1.2339 1.0539 1.0539 0.8621
0.8943 0.8943 0.9627 0.9627 0.9760 0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78119.88352916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96686526
PAW double counting = 82597.64986418 -82201.10869371
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.87487448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14843923 eV
energy without entropy = -847.16003508 energy(sigma->0) = -847.15230451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1914645E-04 (-0.2006014E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6779675 magnetization
Broyden mixing:
rms(total) = 0.26968E-03 rms(broyden)= 0.26959E-03
rms(prec ) = 0.30442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
7.8115 4.7041 2.9451 2.4945 2.2471 0.9979 0.9979 1.2285 1.2285 0.9792
0.9792 0.8611 0.8611 1.0687 0.9955 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78119.92883111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96744866
PAW double counting = 82599.89150480 -82203.34981552
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.83069389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14845837 eV
energy without entropy = -847.16005422 energy(sigma->0) = -847.15232366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8181640E-05 (-0.1630204E-06)
number of electron 559.9999891 magnetization
augmentation part 41.6779675 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46200.37316184
-Hartree energ DENC = -78119.99533476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96815977
PAW double counting = 82600.42153511 -82203.87961122
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.76514415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14846656 eV
energy without entropy = -847.16006240 energy(sigma->0) = -847.15233184
--------------------------------------------------------------------------------------------------------
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)
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6 -90.2253 7 -90.4314 8 -90.1787 9 -90.2478 10 -90.2131
11 -89.9241 12 -90.4632 13 -90.2119 14 -90.3797 15 -90.4766
16 -90.2943 17 -91.2207 18 -89.9685 19 -90.4249 20 -90.1970
21 -90.5014 22 -90.2573 23 -90.1780 24 -90.6798 25 -89.9463
26 -90.6146 27 -90.1902 28 -91.2100 29 -90.7986 30 -90.7043
31 -90.5030 32 -75.4372 33 -76.3662 34 -76.1597 35 -76.0136
36 -76.4517 37 -76.1398 38 -76.1490 39 -75.9673 40 -76.0633
41 -76.2634 42 -76.0713 43 -75.7165 44 -76.2127 45 -76.3326
46 -76.2155 47 -76.7868 48 -75.4662 49 -75.9730 50 -76.1074
51 -76.2286 52 -76.4167 53 -76.1908 54 -76.1673 55 -76.2187
56 -76.0501 57 -76.3683 58 -76.0505 59 -76.3680 60 -76.1239
61 -76.0739 62 -76.5106 63 -75.4681 64 -76.5393 65 -76.1421
66 -76.9734 67 -76.5064 68 -76.4517 69 -76.1230 70 -76.6355
71 -76.0738 72 -76.3875 73 -76.0587 74 -76.5759 75 -76.2902
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91 -76.1896 92 -76.3089 93 -76.1994 94 -76.3306 95 -76.6216
96 -76.6038 97 -76.3174 98 -76.4073 99 -76.0495 100 -76.4672
101 -74.5402 102 -38.9249 103 -40.6595 104 -38.9601 105 -40.6090
106 -38.9411 107 -40.7110 108 -38.9695 109 -40.6882 110 -40.5067
111 -40.3300 112 -40.5719 113 -40.2962 114 -40.1475 115 -40.7112
116 -38.4708 117 -38.6061
E-fermi : -1.0854 XC(G=0): -6.1444 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.2537 1.99990
281 2.5430 -0.00000
282 3.1344 -0.00000
283 3.6268 -0.00000
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286 4.4678 0.00000
287 4.4995 0.00000
288 4.5639 0.00000
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305 5.8512 0.00000
306 5.9068 0.00000
307 5.9994 0.00000
308 6.0150 0.00000
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310 6.1364 0.00000
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312 6.2154 0.00000
313 6.2390 0.00000
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315 6.3256 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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.198 0.019 0.074 -0.081 -0.009 -0.033
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0.019 -0.013 0.058 6.440 0.023 -0.014 -2.147 -0.009
0.074 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ 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 57868.85242 57771.09957-69439.76738 -90.97344 461.44803 -189.17370
Hartree 67791.90120 67464.92218-57136.70758 -5.32300 482.52155 -127.37587
E(xc) -2611.10172 -2609.64821 -2611.24306 0.58518 -0.12248 -0.39023
Local ************************118673.34888 101.69530 -963.25665 286.17903
n-local -799.92847 -794.93321 -780.72216 -10.86623 -4.23144 0.14880
augment 335.28124 332.07246 329.67471 0.90840 1.59794 1.89148
Kinetic 10531.35201 10479.35539 10441.88873 11.56865 24.02068 26.76619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2288836 -24.2824311 -39.9306663 7.5948576 1.9776334 -1.9542834
in kB -12.4089593 -17.4892179 -28.7597285 5.4701327 1.4243739 -1.4075563
external PRESSURE = -19.5526352 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.113E+02 0.739E+02 -.436E+01 -.104E+02 -.739E+02 -.465E+00 -.781E+00 -.205E-01 -.356E-04 -.120E-03 -.219E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.765E+01 -.232E+03 0.808E-01 -.257E+00 -.298E+00 -.538E-05 -.488E-04 0.194E-03
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0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.566E-04 -.266E-04 0.119E-03
0.183E+02 0.345E-01 -.766E+02 -.154E+02 0.140E+01 0.772E+02 -.294E+01 -.882E+00 -.124E+01 -.986E-04 -.663E-04 -.439E-03
0.815E+01 0.291E+00 0.376E+03 -.797E+01 -.104E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.483E-04 -.492E-04 0.384E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.627E-05 -.319E-04 -.301E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.310E-05 -.569E-04 -.357E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.206E-04 -.961E-05 -.413E-05
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.530E-05 0.671E-04 -.127E-03
-.357E+02 0.355E+02 -.267E+02 0.417E+02 -.382E+02 0.223E+02 -.596E+01 0.260E+01 0.431E+01 -.402E-05 -.520E-04 0.101E-04
0.445E+02 0.548E+02 -.981E+02 -.503E+02 -.595E+02 0.948E+02 0.580E+01 0.465E+01 0.323E+01 -.217E-04 -.111E-03 0.609E-04
0.446E+02 -.780E+02 -.146E+03 -.494E+02 0.848E+02 0.145E+03 0.474E+01 -.682E+01 0.463E+00 -.914E-04 -.158E-04 0.140E-03
-.246E+02 0.751E+02 -.164E+03 0.271E+02 -.829E+02 0.165E+03 -.243E+01 0.778E+01 -.577E+00 0.464E-04 -.475E-04 0.271E-03
0.327E+02 0.178E+01 -.203E+03 -.367E+02 -.475E+01 0.210E+03 0.401E+01 0.298E+01 -.662E+01 -.470E-05 0.417E-04 0.367E-03
-.891E+02 0.793E+01 -.165E+03 0.972E+02 -.864E+01 0.168E+03 -.805E+01 0.743E+00 -.206E+01 -.326E-04 0.683E-04 0.146E-03
-.560E+02 0.197E+02 -.130E+03 0.632E+02 -.231E+02 0.131E+03 -.728E+01 0.354E+01 -.103E+01 -.167E-03 0.790E-04 0.124E-03
0.317E+02 -.221E+02 -.587E+02 -.330E+02 0.220E+02 0.505E+02 0.122E+01 0.167E+00 0.818E+01 -.786E-04 0.727E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.224E+02 0.995E+02 0.263E-12 0.746E-13 -.853E-13 0.139E+03 0.225E+02 -.996E+02 -.562E-03 0.706E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.036121 0.105801 0.034604
3.64319 1.18663 7.19093 -0.078260 -0.052463 -0.091331
2.92856 0.85498 14.24264 0.013447 -0.021081 0.014475
0.98016 3.85214 3.50165 -0.002510 -0.023918 -0.038567
0.91191 3.70066 10.83196 -0.067167 0.551976 -0.618962
3.42637 3.59238 5.35134 -0.006287 0.017228 -0.091798
3.36362 3.35751 12.55593 -0.053839 -0.037391 0.011269
1.25716 6.12920 8.94385 -0.110492 -0.201536 0.245535
3.70061 6.06168 7.17946 -0.047833 -0.001950 0.037878
3.26706 5.74008 14.49650 -0.011228 -0.046223 -0.003673
1.10768 8.70983 3.42919 -0.002287 -0.007060 -0.049639
0.86185 8.51466 10.85531 0.459611 -0.366345 -0.029496
3.50580 8.47334 5.34819 -0.026684 -0.030296 -0.095014
3.38420 8.15402 12.63636 -0.034163 0.079588 -0.006070
6.08976 1.66641 9.05526 0.030935 -0.046721 -0.242068
8.47391 0.94253 7.21552 0.069700 -0.039656 -0.127820
7.94285 1.18871 14.44826 -0.033557 0.003355 0.036237
5.81565 3.57445 3.47499 0.049468 -0.007427 -0.022916
5.84833 4.11701 10.79491 -0.249389 0.870839 -0.189588
8.25403 3.36542 5.37144 0.012305 0.066579 -0.098490
8.18195 3.45015 12.55679 -0.001094 0.005886 -0.002679
6.16166 6.59339 9.01815 -0.054270 -0.089842 0.092117
8.53625 5.87040 7.14229 0.071059 0.022795 0.015988
8.00147 6.37017 15.20056 -0.033824 -0.012982 0.028163
5.88685 8.45173 3.45303 0.040729 0.001635 -0.010765
5.75108 8.99104 10.84739 0.391891 -0.657674 0.585649
8.35242 8.26439 5.29994 0.009375 0.009709 -0.121950
8.21477 8.34883 12.75184 0.014991 -0.069111 0.037697
9.42161 3.76227 15.25198 -0.018888 0.021785 0.010314
5.29484 2.07348 15.15488 0.031270 0.027336 0.001229
5.57931 4.97714 16.20271 -0.160421 0.057214 -0.134506
0.69799 0.14651 2.41642 -0.012849 -0.017087 0.024537
0.79461 0.27824 10.26788 -0.083336 -0.047986 0.052136
2.93808 2.34424 6.28344 0.006490 0.003063 0.041997
2.88988 1.81002 12.91359 -0.016838 0.037651 -0.011401
1.50512 2.61629 2.51596 0.002219 0.039102 0.014891
1.52236 2.69321 9.71735 -0.028024 -0.183583 -0.070106
4.07524 4.76882 6.27120 0.022214 -0.069541 -0.004596
3.50971 4.24240 13.92577 0.048721 -0.019096 0.009028
4.53334 3.00847 4.30796 0.030942 -0.021760 0.015643
4.37021 3.65170 11.25589 -0.446186 -0.655231 1.095292
2.17067 4.24195 4.54961 -0.036319 0.019646 0.024010
1.94033 3.97272 12.02045 0.040414 0.007779 0.014903
2.60550 0.68284 8.34240 0.017342 -0.005966 -0.004197
1.45748 0.68020 14.91924 0.010263 -0.000262 0.023484
0.13701 1.40821 7.86991 -0.030057 0.021623 -0.008185
8.72779 2.25031 15.43708 0.027461 -0.013426 -0.011613
0.49536 5.06854 2.56549 -0.006322 -0.018655 0.027666
0.69133 5.13438 10.09884 -0.301747 0.174660 -0.498376
3.00486 7.23003 6.27931 -0.011871 0.049848 -0.004882
3.76486 6.71404 13.27661 -0.015002 -0.035654 -0.054908
1.61609 7.42942 2.49391 0.003901 0.005752 0.026816
1.40408 7.58213 9.65039 -0.059979 0.130212 -0.041673
4.11017 9.66701 6.28089 0.020452 -0.020181 0.031140
3.66009 9.20946 13.84085 -0.006289 0.011599 -0.002274
4.64460 7.88531 4.34328 0.011494 0.004154 0.037483
4.28641 8.47814 11.32577 0.179076 -0.062925 -0.020808
2.27596 9.10900 4.49739 -0.011052 0.025014 0.039715
1.83109 8.34667 12.16400 0.005828 0.052767 0.004191
2.70045 5.62431 8.39224 0.072071 0.016748 -0.071465
0.28041 6.25708 7.65577 -0.021340 0.059769 -0.086865
8.98717 5.21598 15.92827 -0.032515 -0.032552 -0.015682
5.43753 9.62382 2.44379 0.011036 -0.012342 0.017468
5.60880 0.78033 10.33861 0.070255 -0.060806 0.262521
7.96584 1.89758 6.00423 -0.025399 0.020127 0.047768
7.66077 1.97074 13.03505 -0.005423 0.000472 -0.007564
6.33914 2.30596 2.53196 -0.011717 0.025335 0.010458
6.42018 3.16217 9.60558 0.084428 -0.052640 0.210135
8.56655 4.33340 6.63840 -0.013192 -0.089183 -0.029516
9.02877 4.17231 13.72053 0.008833 -0.004495 -0.006150
9.50238 3.20729 4.35038 0.047708 -0.033726 0.007795
9.22310 3.17975 11.40751 1.104124 -0.324204 -1.762764
6.98005 3.94776 4.55312 -0.041107 0.011391 0.019009
6.88460 4.24565 12.04933 0.003482 -0.007238 0.002970
7.39455 0.94838 8.42524 -0.095579 0.025810 0.091077
6.50936 0.93277 15.22054 0.000577 0.024044 -0.023027
4.95317 1.81032 7.91203 0.081447 0.016393 0.100085
3.82516 1.47358 15.48361 -0.029978 -0.002287 -0.032986
5.40081 4.76328 2.47208 -0.007052 -0.003984 -0.004487
5.72889 5.64051 10.25825 -0.199929 0.058578 -0.330301
8.05086 6.77733 5.88571 -0.034695 0.040047 0.009663
8.25322 7.00360 13.69389 0.008077 0.036644 -0.021684
6.37924 7.16884 2.51406 0.011002 0.018878 0.018255
6.31915 8.09314 9.62248 -0.010290 0.134285 -0.036206
8.66875 9.20291 6.59193 0.011315 -0.017720 0.028514
8.65969 9.54356 13.90040 -0.004966 -0.006273 -0.019327
9.59971 8.13111 4.27945 0.059226 -0.027640 0.025547
9.12757 8.07245 11.38136 -0.593441 0.536593 1.463515
7.08244 8.86113 4.48485 -0.049643 0.038242 0.005725
6.76124 8.82678 12.16154 0.013103 0.007697 0.018648
7.56425 6.05952 8.42406 -0.028984 -0.005293 0.004554
6.57789 5.57938 15.05991 0.037062 0.046218 -0.023983
5.06937 6.63853 7.82524 0.015995 0.023072 -0.037877
4.14013 5.70496 15.90281 0.153952 -0.029050 0.049046
5.59053 3.33973 16.11906 0.014275 0.013786 -0.023776
5.24214 2.51166 13.56069 -0.019855 -0.032169 -0.000385
8.04556 7.53508 16.35034 -0.030531 -0.039629 -0.038063
1.20089 3.55813 15.76810 0.014922 0.007176 0.010012
1.78289 6.30119 14.86629 -0.061847 -0.029222 -0.032456
6.04008 5.36977 17.72276 0.019473 0.003573 0.035141
3.74526 6.61579 18.68656 -0.061362 0.070349 0.256941
1.00570 1.09031 2.51267 0.003216 -0.016329 -0.014184
1.94674 2.90037 1.69924 0.007411 -0.015596 -0.006331
0.93543 5.96285 2.56643 0.010461 0.011725 -0.012575
2.04724 7.67811 1.65985 0.000255 -0.016854 0.000537
5.77267 0.81621 2.53088 0.002688 -0.015668 -0.028529
6.71537 2.57148 1.67677 0.000042 -0.012430 0.002433
5.77530 5.68547 2.53725 0.013169 0.018666 -0.011835
6.76885 7.42156 1.66092 0.003572 -0.019495 0.003402
6.00557 2.17564 13.03917 -0.000280 -0.010430 -0.035112
0.77056 0.11954 14.50628 0.016838 0.001062 -0.000278
7.48343 8.32256 16.26435 -0.014975 -0.038931 -0.032826
1.47017 2.61895 15.82323 0.021992 -0.023334 0.007900
1.33309 5.93432 15.64804 0.042594 0.010721 0.065376
6.98240 5.27008 17.93389 0.042384 0.034868 0.072783
4.61878 6.18782 18.78742 -0.101442 0.085628 0.025015
3.62421 6.58524 17.72142 -0.111100 0.040059 -0.051796
-----------------------------------------------------------------------------------
total drift: 0.084577 0.083891 -0.005219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1484665552 eV
energy without entropy= -847.1600624047 energy(sigma->0) = -847.15233184
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.972 0.494 2.089
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 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
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 0.943 0.467 2.028
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.624 0.960 0.477 2.061
30 0.628 0.976 0.492 2.096
31 0.626 0.973 0.493 2.092
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.990 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.948 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 2.994 0.007 4.243
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 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
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 2.976 0.005 4.210
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 1.239 2.963 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.216
95 1.233 2.990 0.005 4.229
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.209
98 1.245 2.960 0.011 4.216
99 1.243 2.963 0.011 4.216
100 1.241 2.968 0.010 4.219
101 1.249 2.937 0.015 4.202
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 0.146 0.006 0.000 0.153
111 0.147 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 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.35 16.13 363.61
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1047.695
User time (sec): 854.011
System time (sec): 193.684
Elapsed time (sec): 1049.057
Maximum memory used (kb): 941892.
Average memory used (kb): N/A
Minor page faults: 307856
Major page faults: 0
Voluntary context switches: 23460