./iterations/neb0_image02_iter67_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 20:56:56
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- 57 1.62 51 1.62 55 1.62 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 0.839 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 0.820 0.654 0.649- 92 1.63 97 1.63 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 0.856 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.572 0.511 0.692- 92 1.63 100 1.63 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 0.298 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 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 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 1.62
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 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 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 0.926 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 0.846 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 0.888 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 0.674 0.574 0.644- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.679- 31 1.64 10 1.66
95 0.573 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.63
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.182 0.647 0.634- 114 0.97 10 1.63
100 0.621 0.548 0.757- 115 0.97 31 1.63
101 0.383 0.680 0.797- 117 0.97 116 0.99
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 0.224 0.557- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.855 0.694- 97 0.97
113 0.151 0.269 0.676- 98 0.98
114 0.134 0.609 0.667- 99 0.97
115 0.718 0.539 0.766- 100 0.97
116 0.472 0.633 0.801- 101 0.99
117 0.371 0.678 0.755- 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
0.301028720 0.087503860 0.608092730
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345134840 0.344615610 0.536055050
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334524100 0.589238410 0.618921010
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347417110 0.837014290 0.539418460
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814872440 0.121849820 0.616743120
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839470770 0.353786730 0.535959460
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.820291650 0.654272770 0.649214360
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842896870 0.856313790 0.544427150
0.966350070 0.386312680 0.651093740
0.543446980 0.213286570 0.647268840
0.571833440 0.510591000 0.692495790
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.297577090 0.185754040 0.551414070
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360039240 0.435628820 0.594545390
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199155760 0.407373300 0.513138460
0.267386660 0.070075480 0.356091680
0.149962170 0.069756410 0.636878760
0.014060210 0.144516440 0.335923740
0.895765320 0.230819640 0.658848290
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386449390 0.688971240 0.566769290
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376046690 0.945004840 0.590901500
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188144900 0.857044600 0.519166560
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922179890 0.535698590 0.679746860
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786050630 0.201790900 0.556297040
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925880920 0.428034400 0.585724090
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706509540 0.435698030 0.514333300
0.758857240 0.097326340 0.359627710
0.667901340 0.096022890 0.649786070
0.508313220 0.185781620 0.337721450
0.392814850 0.150751300 0.661054080
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.845787190 0.718630530 0.584706760
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888325670 0.979160590 0.593398770
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693915590 0.905919920 0.519146590
0.776272950 0.621851440 0.359577360
0.674059970 0.573683330 0.643998950
0.520238550 0.681272050 0.334016810
0.423964250 0.585448510 0.679161470
0.572724280 0.342845930 0.688662490
0.538669460 0.259173830 0.579347160
0.826469470 0.774377440 0.697878940
0.122785370 0.365488350 0.673220500
0.181644760 0.646916660 0.633957930
0.621027450 0.547823630 0.757390640
0.383203660 0.680088430 0.796749660
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
0.616387480 0.223675270 0.556920820
0.079426970 0.012280580 0.619275730
0.768108100 0.854677340 0.694451470
0.150600460 0.269065110 0.675535130
0.133942560 0.608937470 0.666894480
0.718219310 0.538685500 0.765826590
0.472392110 0.633388870 0.800754040
0.370764400 0.677950100 0.755493240
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
0.30102872 0.08750386 0.60809273
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34513484 0.34461561 0.53605505
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33452410 0.58923841 0.61892101
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34741711 0.83701429 0.53941846
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81487244 0.12184982 0.61674312
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83947077 0.35378673 0.53595946
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82029165 0.65427277 0.64921436
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84289687 0.85631379 0.54442715
0.96635007 0.38631268 0.65109374
0.54344698 0.21328657 0.64726884
0.57183344 0.51059100 0.69249579
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29757709 0.18575404 0.55141407
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36003924 0.43562882 0.59454539
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19915576 0.40737330 0.51313846
0.26738666 0.07007548 0.35609168
0.14996217 0.06975641 0.63687876
0.01406021 0.14451644 0.33592374
0.89576532 0.23081964 0.65884829
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38644939 0.68897124 0.56676929
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37604669 0.94500484 0.59090150
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18814490 0.85704460 0.51916656
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92217989 0.53569859 0.67974686
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78605063 0.20179090 0.55629704
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92588092 0.42803440 0.58572409
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70650954 0.43569803 0.51433330
0.75885724 0.09732634 0.35962771
0.66790134 0.09602289 0.64978607
0.50831322 0.18578162 0.33772145
0.39281485 0.15075130 0.66105408
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84578719 0.71863053 0.58470676
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88832567 0.97916059 0.59339877
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69391559 0.90591992 0.51914659
0.77627295 0.62185144 0.35957736
0.67405997 0.57368333 0.64399895
0.52023855 0.68127205 0.33401681
0.42396425 0.58544851 0.67916147
0.57272428 0.34284593 0.68866249
0.53866946 0.25917383 0.57934716
0.82646947 0.77437744 0.69787894
0.12278537 0.36548835 0.67322050
0.18164476 0.64691666 0.63395793
0.62102745 0.54782363 0.75739064
0.38320366 0.68008843 0.79674966
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
0.61638748 0.22367527 0.55692082
0.07942697 0.01228058 0.61927573
0.76810810 0.85467734 0.69445147
0.15060046 0.26906511 0.67553513
0.13394256 0.60893747 0.66689448
0.71821931 0.53868550 0.76582659
0.47239211 0.63338887 0.80075404
0.37076440 0.67795010 0.75549324
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93332018 0.85266561 14.24620189
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36310432 3.35804478 12.55852617
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25970988 5.74172762 14.49988337
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38534349 8.15613509 12.63732307
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94037781 1.18734364 14.44886046
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18007181 3.44741111 12.55628672
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.99318433 6.37544324 15.20958628
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21345683 8.34419559 12.75466505
9.41642431 3.76435437 15.25361579
5.29552128 2.07833259 15.16400726
5.57212803 4.97536209 16.22356977
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.89968639 1.81004681 12.91835238
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50833757 4.24490662 13.92881914
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94063746 3.96957579 12.02164364
2.60550118 0.68283790 8.34240193
1.46127937 0.67972878 14.92059179
0.13700719 1.40821444 7.86991389
8.72862392 2.24918043 15.43528691
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76568652 6.71355623 13.27808956
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66431928 9.20842956 13.84345125
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83334411 8.35131684 12.16286803
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98601595 5.22001848 15.92489192
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65952887 1.96631510 13.03274904
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.02207997 4.17090416 13.72215655
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88445504 4.24558103 12.04963597
7.39454778 0.94837900 8.42524291
6.50824439 0.93567777 15.22298012
4.95316668 1.81031556 7.91203006
3.82771360 1.46896891 15.48696345
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.24162103 7.00256585 13.69832287
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65612959 9.54125412 13.90195650
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76173556 8.82757359 12.16240018
7.56425203 6.05951942 8.42406333
6.56825605 5.59015395 15.08740132
5.06937091 6.63853286 7.82523894
4.13124332 5.70479762 15.91117759
5.58080866 3.34080045 16.13376444
5.24896759 2.52547274 13.57275987
8.05338299 7.54578158 16.34968449
1.19645994 3.56143544 15.77199444
1.77000467 6.30376295 14.85216352
6.05149020 5.33816875 17.74390555
3.73405909 6.62699929 18.66599607
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
6.00627685 2.17956341 13.04736276
0.77396181 0.11966590 14.50819363
7.48469112 8.32824950 16.26938681
1.46749907 2.62185653 15.82622085
1.30517917 5.93368157 15.62379047
6.99855879 5.24912389 17.94154029
4.60313989 6.17194383 18.75980941
3.61284696 6.60616272 17.69945387
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1349
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) : 0.4234240E+04 (-0.2386582E+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 = 46119.60619664
-Hartree energ DENC = -76223.60764887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99812034
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01106024
eigenvalues EBANDS = -1934.82773483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.23990992 eV
energy without entropy = 4234.22884968 energy(sigma->0) = 4234.23622317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664730E+04 (-0.4563090E+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 = 46119.60619664
-Hartree energ DENC = -76223.60764887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99812034
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02338459
eigenvalues EBANDS = -6599.57016842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.49019932 eV
energy without entropy = -430.51358391 energy(sigma->0) = -430.49799418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128961E+03 (-0.5106876E+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 = 46119.60619664
-Hartree energ DENC = -76223.60764887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99812034
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191316
eigenvalues EBANDS = -7112.45481226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.38631460 eV
energy without entropy = -943.39822775 energy(sigma->0) = -943.39028565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219171E+02 (-0.1214661E+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 = 46119.60619664
-Hartree energ DENC = -76223.60764887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99812034
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186574
eigenvalues EBANDS = -7124.64647867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57802842 eV
energy without entropy = -955.58989416 energy(sigma->0) = -955.58198367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4005644E+00 (-0.4000261E+00)
number of electron 559.9999826 magnetization
augmentation part 51.8851060 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01
rms(prec ) = 0.84375E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -76223.60764887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99812034
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01185514
eigenvalues EBANDS = -7125.04703249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97859285 eV
energy without entropy = -955.99044798 energy(sigma->0) = -955.98254456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080178E+03 (-0.4705096E+02)
number of electron 559.9999858 magnetization
augmentation part 42.2465926 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -77527.48843593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94122324
PAW double counting = 45925.87266410 -45529.24074770
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.38045546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.96078831 eV
energy without entropy = -847.97238412 energy(sigma->0) = -847.96465358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4673996E+00 (-0.1441077E+01)
number of electron 559.9999859 magnetization
augmentation part 41.5667121 magnetization
Broyden mixing:
rms(total) = 0.14618E+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= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -77735.36346753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.11275842
PAW double counting = 65614.56556513 -65217.61151892
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.53168930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49338874 eV
energy without entropy = -847.50498458 energy(sigma->0) = -847.49725402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3368785E+00 (-0.9619810E-01)
number of electron 559.9999858 magnetization
augmentation part 41.7795175 magnetization
Broyden mixing:
rms(total) = 0.59265E+00 rms(broyden)= 0.59263E+00
rms(prec ) = 0.60993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0865 1.0865 2.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -77831.71974432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08206122
PAW double counting = 75672.50402135 -75275.60910644
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5483.74870554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15651027 eV
energy without entropy = -847.16810611 energy(sigma->0) = -847.16037555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4761131E-01 (-0.4082908E-01)
number of electron 559.9999858 magnetization
augmentation part 41.7051737 magnetization
Broyden mixing:
rms(total) = 0.85456E-01 rms(broyden)= 0.85410E-01
rms(prec ) = 0.96107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.5221 1.0371 1.0371 1.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -77955.01071920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98213238
PAW double counting = 83507.33291073 -83111.01123356
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5365.73695278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10889896 eV
energy without entropy = -847.12049480 energy(sigma->0) = -847.11276424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6697629E-02 (-0.7265739E-02)
number of electron 559.9999858 magnetization
augmentation part 41.6618490 magnetization
Broyden mixing:
rms(total) = 0.59471E-01 rms(broyden)= 0.59441E-01
rms(prec ) = 0.67721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.5545 1.6530 1.0260 1.0260 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -77978.02250155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54185463
PAW double counting = 83084.71847425 -82688.36127493
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.32711247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11559659 eV
energy without entropy = -847.12719243 energy(sigma->0) = -847.11946187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1045286E-04 (-0.6673740E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6753927 magnetization
Broyden mixing:
rms(total) = 0.33773E-01 rms(broyden)= 0.33770E-01
rms(prec ) = 0.42651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.5028 2.2502 1.0332 1.0332 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -77988.48452589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64329609
PAW double counting = 82873.58929914 -82477.15083189
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.04778705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11558613 eV
energy without entropy = -847.12718198 energy(sigma->0) = -847.11945142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1505078E-02 (-0.7003577E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6756173 magnetization
Broyden mixing:
rms(total) = 0.11822E-01 rms(broyden)= 0.11810E-01
rms(prec ) = 0.20944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
2.9545 2.5211 1.1478 1.1478 0.9057 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78005.32380073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78561150
PAW double counting = 82548.83738452 -82152.33239978
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5316.41885019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11709121 eV
energy without entropy = -847.12868706 energy(sigma->0) = -847.12095649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3591296E-02 (-0.4493160E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6808667 magnetization
Broyden mixing:
rms(total) = 0.13540E-01 rms(broyden)= 0.13534E-01
rms(prec ) = 0.17657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
3.1325 2.5413 1.1377 1.1377 1.1502 1.1502 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78017.82144628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85473896
PAW double counting = 82450.07449259 -82053.52012309
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.04330816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12068251 eV
energy without entropy = -847.13227836 energy(sigma->0) = -847.12454779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4257826E-02 (-0.2927052E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6804780 magnetization
Broyden mixing:
rms(total) = 0.93920E-02 rms(broyden)= 0.93835E-02
rms(prec ) = 0.12232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
3.4650 2.4626 2.1422 1.1398 1.1398 0.9018 1.0360 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78025.07002785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87933863
PAW double counting = 82500.21775256 -82103.66284059
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5296.82412656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12494033 eV
energy without entropy = -847.13653618 energy(sigma->0) = -847.12880562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4819432E-02 (-0.1172642E-03)
number of electron 559.9999858 magnetization
augmentation part 41.6780670 magnetization
Broyden mixing:
rms(total) = 0.34719E-02 rms(broyden)= 0.34657E-02
rms(prec ) = 0.53856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
4.8173 2.7611 2.4922 1.0896 1.0896 1.0767 1.0767 0.9104 0.9104 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78033.16837623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91402450
PAW double counting = 82594.63982321 -82198.09378190
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5288.75641282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12975976 eV
energy without entropy = -847.14135561 energy(sigma->0) = -847.13362505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2377896E-02 (-0.4177617E-04)
number of electron 559.9999858 magnetization
augmentation part 41.6769453 magnetization
Broyden mixing:
rms(total) = 0.37219E-02 rms(broyden)= 0.37206E-02
rms(prec ) = 0.43941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
5.3335 2.8273 2.4699 1.0372 1.0372 1.2254 1.0196 1.0196 1.1092 0.9518
0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78037.44352650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91842571
PAW double counting = 82614.56955364 -82218.02736463
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.48418936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13213766 eV
energy without entropy = -847.14373351 energy(sigma->0) = -847.13600294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1083900E-02 (-0.2121165E-04)
number of electron 559.9999858 magnetization
augmentation part 41.6770923 magnetization
Broyden mixing:
rms(total) = 0.25410E-02 rms(broyden)= 0.25392E-02
rms(prec ) = 0.30135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
5.6376 2.8203 2.4592 1.0033 1.0033 1.2656 1.2656 1.3307 1.0541 1.0541
0.8560 0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78038.53474612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91282837
PAW double counting = 82598.25404140 -82201.71248651
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.38782217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13322156 eV
energy without entropy = -847.14481741 energy(sigma->0) = -847.13708684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.7171954E-03 (-0.3092490E-05)
number of electron 559.9999858 magnetization
augmentation part 41.6773853 magnetization
Broyden mixing:
rms(total) = 0.13414E-02 rms(broyden)= 0.13411E-02
rms(prec ) = 0.17205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
6.8195 3.1974 2.4972 2.4972 0.9705 0.9705 1.1747 1.1747 0.8701 1.0258
1.0258 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78039.21854203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90971426
PAW double counting = 82587.92988439 -82191.38879770
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.70116116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13393876 eV
energy without entropy = -847.14553461 energy(sigma->0) = -847.13780404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5574070E-03 (-0.3940213E-05)
number of electron 559.9999858 magnetization
augmentation part 41.6776838 magnetization
Broyden mixing:
rms(total) = 0.69810E-03 rms(broyden)= 0.69736E-03
rms(prec ) = 0.85694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
7.0746 3.4260 2.6141 2.4871 0.9903 0.9903 1.2322 1.2322 1.0227 1.0227
0.8684 0.8684 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78039.93338018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90726674
PAW double counting = 82581.43357861 -82184.89327313
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.98365168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13449616 eV
energy without entropy = -847.14609201 energy(sigma->0) = -847.13836145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.1075714E-03 (-0.3004104E-05)
number of electron 559.9999858 magnetization
augmentation part 41.6774077 magnetization
Broyden mixing:
rms(total) = 0.63977E-03 rms(broyden)= 0.63869E-03
rms(prec ) = 0.71786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
7.3232 3.5635 2.8120 2.4808 1.2487 1.2487 0.9861 0.9861 1.1507 1.1068
0.9141 0.9141 0.9646 0.7924 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78040.09717428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90998534
PAW double counting = 82582.72419776 -82186.18374580
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.82283024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13460374 eV
energy without entropy = -847.14619958 energy(sigma->0) = -847.13846902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3585021E-04 (-0.3442606E-06)
number of electron 559.9999858 magnetization
augmentation part 41.6775602 magnetization
Broyden mixing:
rms(total) = 0.57027E-03 rms(broyden)= 0.57023E-03
rms(prec ) = 0.61835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
7.3703 3.7467 2.8098 2.4522 1.6649 1.2182 1.2182 1.0517 1.0517 0.8643
0.8897 0.8897 0.9646 0.9646 0.9853 0.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78040.15088308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90970411
PAW double counting = 82582.03372090 -82185.49215294
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.76999205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13463959 eV
energy without entropy = -847.14623543 energy(sigma->0) = -847.13850487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1982039E-04 (-0.1929020E-06)
number of electron 559.9999858 magnetization
augmentation part 41.6776013 magnetization
Broyden mixing:
rms(total) = 0.26787E-03 rms(broyden)= 0.26778E-03
rms(prec ) = 0.30422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.8169 4.6978 2.9447 2.4973 2.2423 0.9948 0.9948 1.2134 1.2134 0.9835
0.9835 1.0187 1.0187 1.0665 1.0021 0.8572 0.8572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78040.19634607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91023045
PAW double counting = 82584.34017778 -82187.79808332
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.72560172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13465941 eV
energy without entropy = -847.14625526 energy(sigma->0) = -847.13852469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9093739E-05 (-0.1608347E-06)
number of electron 559.9999858 magnetization
augmentation part 41.6776013 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46119.60619664
-Hartree energ DENC = -78040.26704733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91108709
PAW double counting = 82584.92775322 -82188.38539657
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5281.65602839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13466850 eV
energy without entropy = -847.14626435 energy(sigma->0) = -847.13853378
--------------------------------------------------------------------------------------------------------
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 -90.3290 2 -90.3080 3 -90.2522 4 -89.9509 5 -90.0724
6 -90.2223 7 -90.4279 8 -90.1773 9 -90.2444 10 -90.2277
11 -89.9221 12 -90.4583 13 -90.2090 14 -90.3765 15 -90.4704
16 -90.2899 17 -91.2174 18 -89.9663 19 -90.4163 20 -90.1940
21 -90.4957 22 -90.2522 23 -90.1748 24 -90.6906 25 -89.9440
26 -90.6065 27 -90.1872 28 -91.2052 29 -90.8085 30 -90.7017
31 -90.5320 32 -75.4355 33 -76.3582 34 -76.1562 35 -76.0175
36 -76.4501 37 -76.1362 38 -76.1458 39 -75.9528 40 -76.0607
41 -76.2505 42 -76.0688 43 -75.7244 44 -76.2080 45 -76.3338
46 -76.2107 47 -76.7888 48 -75.4646 49 -75.9754 50 -76.1043
51 -76.2040 52 -76.4151 53 -76.1883 54 -76.1638 55 -76.2259
56 -76.0475 57 -76.3635 58 -76.0480 59 -76.3644 60 -76.1210
61 -76.0715 62 -76.5376 63 -75.4662 64 -76.5311 65 -76.1385
66 -76.9627 67 -76.5046 68 -76.4455 69 -76.1198 70 -76.6326
71 -76.0713 72 -76.3849 73 -76.0561 74 -76.5699 75 -76.2848
76 -76.8142 77 -76.3006 78 -76.4087 79 -75.4925 80 -76.1229
81 -76.0903 82 -76.5506 83 -76.4853 84 -76.2592 85 -76.1648
86 -76.9823 87 -76.0460 88 -76.5474 89 -76.0378 90 -76.5041
91 -76.1855 92 -76.3320 93 -76.1953 94 -76.3330 95 -76.6393
96 -76.5851 97 -76.3395 98 -76.4070 99 -76.0603 100 -76.4929
101 -74.5476 102 -38.9233 103 -40.6583 104 -38.9585 105 -40.6077
106 -38.9392 107 -40.7093 108 -38.9676 109 -40.6864 110 -40.4858
111 -40.3336 112 -40.6027 113 -40.2858 114 -40.1504 115 -40.7379
116 -38.3974 117 -38.5962
E-fermi : -1.0881 XC(G=0): -6.1449 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1912 2.00000
256 -3.1705 2.00000
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258 -3.1258 2.00000
259 -3.0973 2.00000
260 -3.0935 2.00000
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262 -3.0601 2.00000
263 -3.0347 2.00000
264 -3.0098 2.00000
265 -3.0002 2.00000
266 -2.9768 2.00000
267 -2.9704 2.00000
268 -2.9463 2.00000
269 -2.8772 2.00000
270 -2.8479 2.00000
271 -2.8120 2.00000
272 -2.7502 2.00000
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274 -2.6957 2.00000
275 -2.6590 2.00000
276 -2.5583 2.00000
277 -2.5008 2.00000
278 -2.4665 2.00000
279 -2.4228 2.00000
280 -1.2564 1.99993
281 2.5370 -0.00000
282 3.1356 -0.00000
283 3.6243 -0.00000
284 4.0338 -0.00000
285 4.3561 0.00000
286 4.4690 0.00000
287 4.5004 0.00000
288 4.5592 0.00000
289 4.6200 0.00000
290 4.8326 0.00000
291 4.8394 0.00000
292 5.1306 0.00000
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294 5.1852 0.00000
295 5.2357 0.00000
296 5.2827 0.00000
297 5.3544 0.00000
298 5.3852 0.00000
299 5.4563 0.00000
300 5.4876 0.00000
301 5.5987 0.00000
302 5.6354 0.00000
303 5.7139 0.00000
304 5.7233 0.00000
305 5.8515 0.00000
306 5.9065 0.00000
307 5.9957 0.00000
308 6.0131 0.00000
309 6.0824 0.00000
310 6.1329 0.00000
311 6.1919 0.00000
312 6.2179 0.00000
313 6.2412 0.00000
314 6.2643 0.00000
315 6.3264 0.00000
316 6.3464 0.00000
317 6.3592 0.00000
318 6.4082 0.00000
319 6.4516 0.00000
320 6.5098 0.00000
321 6.5478 0.00000
322 6.5575 0.00000
323 6.5766 0.00000
324 6.5958 0.00000
325 6.6276 0.00000
326 6.6545 0.00000
327 6.6699 0.00000
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333 6.8486 0.00000
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335 6.8872 0.00000
336 6.9277 0.00000
337 6.9825 0.00000
338 7.0197 0.00000
339 7.0343 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.8150 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.810 37.417 -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
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0.074 -0.041 -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 57775.94276 57701.15352-69357.67864 -90.97945 453.60590 -185.41557
Hartree 67704.16772 67392.33147-57056.11359 -5.91472 476.90263 -123.39681
E(xc) -2611.03702 -2609.58574 -2611.18434 0.57710 -0.12704 -0.40311
Local ************************118510.00542 102.22168 -949.75463 277.72162
n-local -800.00156 -794.76853 -780.88676 -10.83306 -4.29898 0.25494
augment 335.29671 332.04739 329.74525 0.92289 1.61826 1.92167
Kinetic 10530.78265 10478.54390 10442.29807 11.94766 24.43643 27.22540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9999898 -24.1364012 -40.2174031 7.9421094 2.3825635 -2.0918726
in kB -12.9643421 -17.3840411 -28.9662482 5.7202379 1.7160214 -1.5066538
external PRESSURE = -19.7715438 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
-----------------------------------------------------------------------------------------------
0.483E+01 0.113E+02 0.737E+02 -.433E+01 -.104E+02 -.737E+02 -.463E+00 -.776E+00 -.218E-01 -.310E-04 -.116E-03 -.240E-03
0.235E+01 0.784E+01 0.232E+03 -.251E+01 -.763E+01 -.231E+03 0.805E-01 -.258E+00 -.300E+00 -.105E-04 -.450E-04 0.192E-03
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0.245E+01 -.907E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.270E+01 0.147E+01 0.616E-04 -.508E-04 0.138E-03
0.181E+02 -.177E+00 -.769E+02 -.152E+02 0.157E+01 0.775E+02 -.291E+01 -.847E+00 -.120E+01 -.965E-04 -.617E-04 -.469E-03
0.816E+01 0.288E+00 0.375E+03 -.798E+01 -.102E+00 -.376E+03 -.185E+00 -.168E+00 0.294E+00 -.507E-04 -.487E-04 0.396E-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 0.146E-04 -.174E-04 -.236E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.887E-06 -.635E-04 -.175E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.128E-04 0.290E-05 0.373E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.237E-05 0.648E-04 -.112E-03
-.350E+02 0.360E+02 -.267E+02 0.409E+02 -.387E+02 0.223E+02 -.589E+01 0.266E+01 0.432E+01 -.120E-04 -.446E-04 0.122E-04
0.448E+02 0.547E+02 -.979E+02 -.506E+02 -.594E+02 0.946E+02 0.581E+01 0.465E+01 0.323E+01 -.220E-04 -.115E-03 0.548E-04
0.453E+02 -.777E+02 -.146E+03 -.501E+02 0.845E+02 0.146E+03 0.480E+01 -.680E+01 0.420E+00 -.105E-03 -.907E-05 0.141E-03
-.247E+02 0.751E+02 -.164E+03 0.272E+02 -.828E+02 0.165E+03 -.243E+01 0.776E+01 -.567E+00 0.521E-04 -.498E-04 0.271E-03
0.331E+02 0.183E+01 -.201E+03 -.371E+02 -.482E+01 0.208E+03 0.413E+01 0.300E+01 -.653E+01 -.557E-05 0.386E-04 0.370E-03
-.895E+02 0.715E+01 -.164E+03 0.976E+02 -.777E+01 0.166E+03 -.807E+01 0.660E+00 -.194E+01 -.437E-04 0.723E-04 0.148E-03
-.539E+02 0.210E+02 -.130E+03 0.605E+02 -.244E+02 0.131E+03 -.699E+01 0.363E+01 -.947E+00 -.175E-03 0.868E-04 0.129E-03
0.314E+02 -.235E+02 -.593E+02 -.327E+02 0.235E+02 0.512E+02 0.121E+01 0.831E-01 0.815E+01 -.746E-04 0.739E-04 0.307E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.227E+02 0.994E+02 -.114E-12 -.142E-12 0.277E-12 0.136E+03 0.228E+02 -.994E+02 -.679E-03 0.807E-03 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.034325 0.101838 0.036688
3.64319 1.18663 7.19093 -0.077140 -0.052170 -0.089344
2.93332 0.85267 14.24620 -0.012221 0.015804 -0.005619
0.98016 3.85214 3.50165 -0.002348 -0.023983 -0.037285
0.91191 3.70066 10.83196 -0.062037 0.543260 -0.609781
3.42637 3.59238 5.35134 -0.005876 0.016753 -0.090613
3.36310 3.35804 12.55853 0.024069 0.016666 0.011741
1.25716 6.12920 8.94385 -0.107157 -0.197494 0.240927
3.70061 6.06168 7.17946 -0.046066 -0.001607 0.038182
3.25971 5.74173 14.49988 0.036381 -0.036032 -0.029935
1.10768 8.70983 3.42919 -0.002101 -0.006984 -0.048378
0.86185 8.51466 10.85531 0.462020 -0.351515 -0.024256
3.50580 8.47334 5.34819 -0.026099 -0.029854 -0.093868
3.38534 8.15614 12.63732 -0.022728 -0.013660 0.008412
6.08976 1.66641 9.05526 0.030371 -0.047931 -0.237838
8.47391 0.94253 7.21552 0.069520 -0.039357 -0.125399
7.94038 1.18734 14.44886 0.000617 0.001820 -0.007137
5.81565 3.57445 3.47499 0.049701 -0.007451 -0.021827
5.84833 4.11701 10.79491 -0.257728 0.868170 -0.182402
8.25403 3.36542 5.37144 0.012299 0.065819 -0.097432
8.18007 3.44741 12.55629 0.008295 -0.014510 -0.007166
6.16166 6.59339 9.01815 -0.054737 -0.089307 0.094883
8.53625 5.87040 7.14229 0.069403 0.022778 0.016293
7.99318 6.37544 15.20959 0.027436 -0.019513 -0.050096
5.88685 8.45173 3.45303 0.041036 0.001614 -0.009808
5.75108 8.99104 10.84739 0.417639 -0.656340 0.608166
8.35242 8.26439 5.29994 0.009500 0.010145 -0.120746
8.21346 8.34420 12.75467 -0.007447 0.029135 -0.033032
9.41642 3.76435 15.25362 0.042346 -0.041075 -0.020553
5.29552 2.07833 15.16401 -0.020432 -0.029988 -0.055537
5.57213 4.97536 16.22357 -0.245330 0.110114 -0.186644
0.69799 0.14651 2.41642 -0.012591 -0.016899 0.023589
0.79461 0.27824 10.26788 -0.086062 -0.043711 0.044376
2.93808 2.34424 6.28344 0.006532 0.003726 0.040694
2.89969 1.81005 12.91835 -0.035339 0.003574 -0.014671
1.50512 2.61629 2.51596 0.002551 0.038927 0.013927
1.52236 2.69321 9.71735 -0.028470 -0.179730 -0.069931
4.07524 4.76882 6.27120 0.022182 -0.069665 -0.005436
3.50834 4.24491 13.92882 0.021881 -0.035764 -0.006894
4.53334 3.00847 4.30796 0.031476 -0.021681 0.014578
4.37021 3.65170 11.25589 -0.468838 -0.666084 1.141854
2.17067 4.24195 4.54961 -0.036518 0.019783 0.022887
1.94064 3.96958 12.02164 -0.008061 0.016803 -0.004692
2.60550 0.68284 8.34240 0.017940 -0.005665 -0.005488
1.46128 0.67973 14.92059 0.002177 0.002250 0.023990
0.13701 1.40821 7.86991 -0.030026 0.022236 -0.009886
8.72862 2.24918 15.43529 0.009102 -0.009815 0.005539
0.49536 5.06854 2.56549 -0.006044 -0.018456 0.026697
0.69133 5.13438 10.09884 -0.295487 0.168274 -0.486038
3.00486 7.23003 6.27931 -0.011894 0.049857 -0.005614
3.76569 6.71356 13.27809 -0.052766 0.000795 -0.023751
1.61609 7.42942 2.49391 0.004235 0.005515 0.025867
1.40408 7.58213 9.65039 -0.059896 0.126936 -0.039149
4.11017 9.66701 6.28089 0.020531 -0.020873 0.029802
3.66432 9.20843 13.84345 -0.002305 -0.008466 -0.014502
4.64460 7.88531 4.34328 0.011940 0.004065 0.036454
4.28641 8.47814 11.32577 0.189002 -0.058565 -0.022079
2.27596 9.10900 4.49739 -0.011264 0.024975 0.038548
1.83334 8.35132 12.16287 -0.004357 0.045945 0.020226
2.70045 5.62431 8.39224 0.070715 0.016553 -0.071038
0.28041 6.25708 7.65577 -0.020270 0.059101 -0.085714
8.98602 5.22002 15.92489 -0.050465 -0.000959 0.032783
5.43753 9.62382 2.44379 0.011219 -0.012160 0.016646
5.60880 0.78033 10.33861 0.069136 -0.060748 0.259483
7.96584 1.89758 6.00423 -0.025131 0.020824 0.046274
7.65953 1.96632 13.03275 0.004792 0.021545 -0.001047
6.33914 2.30596 2.53196 -0.011431 0.025184 0.009649
6.42018 3.16217 9.60558 0.086591 -0.052146 0.208427
8.56655 4.33340 6.63840 -0.012665 -0.089067 -0.030203
9.02208 4.17090 13.72216 0.016547 0.001781 -0.010221
9.50238 3.20729 4.35038 0.048443 -0.033516 0.006658
9.22310 3.17975 11.40751 1.097301 -0.318869 -1.743197
6.98005 3.94776 4.55312 -0.041141 0.011523 0.018013
6.88446 4.24558 12.04964 -0.004676 -0.006605 -0.008509
7.39455 0.94838 8.42524 -0.094398 0.025806 0.088930
6.50824 0.93568 15.22298 0.001580 0.016739 0.008791
4.95317 1.81032 7.91203 0.080784 0.016439 0.098033
3.82771 1.46897 15.48696 0.010399 0.034305 0.006845
5.40081 4.76328 2.47208 -0.006883 -0.003863 -0.005327
5.72889 5.64051 10.25825 -0.197407 0.060067 -0.332038
8.05086 6.77733 5.88571 -0.034225 0.040091 0.008932
8.24162 7.00257 13.69832 0.009942 -0.024693 0.005410
6.37924 7.16884 2.51406 0.011276 0.018721 0.017524
6.31915 8.09314 9.62248 -0.010238 0.132800 -0.037373
8.66875 9.20291 6.59193 0.011653 -0.018490 0.027105
8.65613 9.54125 13.90196 0.013519 -0.007440 -0.002842
9.59971 8.13111 4.27945 0.059930 -0.027638 0.024428
9.12757 8.07245 11.38136 -0.611732 0.511588 1.522798
7.08244 8.86113 4.48485 -0.049721 0.038203 0.004690
6.76174 8.82757 12.16240 -0.002643 -0.006823 -0.007732
7.56425 6.05952 8.42406 -0.027229 -0.005642 0.002969
6.56826 5.59015 15.08740 0.039855 0.031521 -0.084237
5.06937 6.63853 7.82524 0.015280 0.022790 -0.039383
4.13124 5.70480 15.91118 0.192970 -0.058496 0.069876
5.58081 3.34080 16.13376 0.024584 -0.047786 -0.041332
5.24897 2.52547 13.57276 -0.004878 -0.032150 -0.031353
8.05338 7.54578 16.34968 -0.021099 -0.038873 0.021232
1.19646 3.56144 15.77199 -0.004542 -0.017533 0.002912
1.77000 6.30376 14.85216 0.011106 -0.047900 -0.015091
6.05149 5.33817 17.74391 -0.041578 0.094129 0.096892
3.73406 6.62700 18.66600 0.252639 -0.097938 0.228669
1.00570 1.09031 2.51267 0.003441 -0.016412 -0.014330
1.94674 2.90037 1.69924 0.007685 -0.015594 -0.006336
0.93543 5.96285 2.56643 0.010663 0.011688 -0.012706
2.04724 7.67811 1.65985 0.000521 -0.016773 0.000534
5.77267 0.81621 2.53088 0.002932 -0.015725 -0.028708
6.71537 2.57148 1.67677 0.000288 -0.012394 0.002299
5.77530 5.68547 2.53725 0.013443 0.018685 -0.012050
6.76885 7.42156 1.66092 0.003812 -0.019494 0.003163
6.00628 2.17956 13.04736 -0.023577 -0.002834 -0.011174
0.77396 0.11967 14.50819 0.009532 -0.003936 -0.005390
7.48469 8.32825 16.26939 -0.031634 -0.006187 -0.030107
1.46750 2.62186 15.82622 0.008300 0.012158 0.000134
1.30518 5.93368 15.62379 0.052807 0.015637 0.074365
6.99856 5.24912 17.94154 -0.007276 0.043130 0.057066
4.60314 6.17194 18.75981 -0.372055 0.249064 0.033546
3.61285 6.60616 17.69945 -0.121934 0.045189 -0.009129
-----------------------------------------------------------------------------------
total drift: 0.055755 0.083404 0.032959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1346684998 eV
energy without entropy= -847.1462643490 energy(sigma->0) = -847.13853378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.491 2.081
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 0.981 0.513 2.116
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 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.946
29 0.624 0.960 0.477 2.061
30 0.628 0.976 0.493 2.098
31 0.625 0.973 0.493 2.091
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 2.978 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 1.235 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
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 4.221
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 2.987 0.006 4.227
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 4.238
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 1.232 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 1.241 2.950 0.006 4.197
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 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 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 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.211
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 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.241 2.984 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.238 2.969 0.006 4.213
95 1.233 2.992 0.005 4.230
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.010 4.215
100 1.240 2.969 0.010 4.219
101 1.250 2.932 0.015 4.197
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 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.152 0.006 0.000 0.158
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1068.065
User time (sec): 880.350
System time (sec): 187.715
Elapsed time (sec): 1069.644
Maximum memory used (kb): 944192.
Average memory used (kb): N/A
Minor page faults: 305085
Major page faults: 0
Voluntary context switches: 23607