./iterations/neb0_image06_iter3_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 2025.06.30 20:11:42
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.595 0.615- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.651- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.604 0.494 0.710- 100 1.52 95 1.59 92 1.60
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.439 0.595- 10 1.62 7 1.63
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.562- 14 1.61 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.928 0.542 0.678- 29 1.67 24 1.68
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.702 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 0.663- 30 1.62 3 1.65
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.831 0.718 0.586- 28 1.65 24 1.66
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.672 0.574 0.657- 31 1.60 24 1.63
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.404 0.608 0.677- 10 1.65
95 0.569 0.337 0.697- 31 1.59 30 1.61
96 0.543 0.272 0.585- 110 0.98 30 1.64
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.97 10 1.63
100 0.705 0.474 0.759- 115 0.91 31 1.52
101 0.460 0.624 0.780- 116 0.96
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.614 0.230 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.147 0.269 0.674- 98 0.98
114 0.115 0.614 0.658- 99 0.97
115 0.787 0.513 0.769- 100 0.91
116 0.517 0.588 0.809- 101 0.96
117 0.356 0.697 0.724-
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)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303761550 0.088821480 0.609132190
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342431910 0.348238320 0.536758200
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321651740 0.594655560 0.615332670
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342236820 0.840180040 0.538863660
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813298290 0.121450650 0.616601250
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834823760 0.353225880 0.536064910
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816509770 0.656607870 0.651767320
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837683970 0.855801620 0.544913630
0.964659030 0.387554320 0.650821070
0.544574630 0.216107370 0.651263590
0.604065930 0.493524860 0.709902240
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303854570 0.187565020 0.552563300
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.356012710 0.439186030 0.595123520
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194622120 0.406382840 0.514004580
0.263719420 0.072158670 0.356370560
0.151472870 0.072719020 0.637226350
0.010392970 0.146599630 0.336202620
0.896585960 0.230284640 0.657933730
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376231480 0.687979250 0.561743750
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374025760 0.943749350 0.591755890
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183441880 0.865827600 0.519663120
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927878980 0.541572920 0.677853680
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782804280 0.200335450 0.555937050
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918533170 0.428856140 0.586155740
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702483860 0.436228040 0.514599740
0.755190000 0.099409530 0.359906590
0.667946990 0.097043900 0.651088310
0.504645980 0.187864810 0.338000330
0.394522650 0.149675200 0.662690270
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830552760 0.718381270 0.586128860
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886041420 0.978092000 0.593488020
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689944940 0.907493650 0.519319340
0.772605710 0.623934630 0.359856240
0.672321180 0.573571790 0.657313790
0.516571310 0.683355240 0.334295690
0.403652560 0.607844500 0.676620660
0.568952440 0.337135810 0.696615090
0.542745620 0.271559020 0.584975860
0.829725840 0.780035090 0.698818160
0.120846780 0.365740070 0.672827610
0.164207930 0.647468840 0.624815200
0.704725220 0.474466540 0.758729270
0.460119440 0.623930220 0.779505900
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.614252350 0.229613270 0.561157160
0.081633630 0.015766910 0.618875880
0.768583910 0.858301490 0.694947210
0.147482790 0.268831980 0.674109180
0.115399450 0.614267150 0.658365140
0.786538610 0.512595850 0.768552230
0.517417670 0.587844820 0.809017970
0.355947210 0.696793970 0.724176430
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)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30376155 0.08882148 0.60913219
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34243191 0.34823832 0.53675820
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32165174 0.59465556 0.61533267
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34223682 0.84018004 0.53886366
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81329829 0.12145065 0.61660125
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83482376 0.35322588 0.53606491
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81650977 0.65660787 0.65176732
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83768397 0.85580162 0.54491363
0.96465903 0.38755432 0.65082107
0.54457463 0.21610737 0.65126359
0.60406593 0.49352486 0.70990224
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30385457 0.18756502 0.55256330
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35601271 0.43918603 0.59512352
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19462212 0.40638284 0.51400458
0.26371942 0.07215867 0.35637056
0.15147287 0.07271902 0.63722635
0.01039297 0.14659963 0.33620262
0.89658596 0.23028464 0.65793373
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37623148 0.68797925 0.56174375
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37402576 0.94374935 0.59175589
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18344188 0.86582760 0.51966312
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92787898 0.54157292 0.67785368
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78280428 0.20033545 0.55593705
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91853317 0.42885614 0.58615574
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70248386 0.43622804 0.51459974
0.75519000 0.09940953 0.35990659
0.66794699 0.09704390 0.65108831
0.50464598 0.18786481 0.33800033
0.39452265 0.14967520 0.66269027
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83055276 0.71838127 0.58612886
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88604142 0.97809200 0.59348802
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68994494 0.90749365 0.51931934
0.77260571 0.62393463 0.35985624
0.67232118 0.57357179 0.65731379
0.51657131 0.68335524 0.33429569
0.40365256 0.60784450 0.67662066
0.56895244 0.33713581 0.69661509
0.54274562 0.27155902 0.58497586
0.82972584 0.78003509 0.69881816
0.12084678 0.36574007 0.67282761
0.16420793 0.64746884 0.62481520
0.70472522 0.47446654 0.75872927
0.46011944 0.62393022 0.77950590
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61425235 0.22961327 0.56115716
0.08163363 0.01576691 0.61887588
0.76858391 0.85830149 0.69494721
0.14748279 0.26883198 0.67410918
0.11539945 0.61426715 0.65836514
0.78653861 0.51259585 0.76855223
0.51741767 0.58784482 0.80901797
0.35594721 0.69679397 0.72417643
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95994975 0.86550492 14.27055403
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33676611 3.39334563 12.57499935
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13427748 5.79451407 14.41581689
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33486509 8.18698317 12.62432539
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92503879 1.18345400 14.44553677
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13478986 3.44194601 12.55875717
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.95633248 6.39819720 15.26939621
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16266066 8.33920484 12.76606215
9.39994628 3.77645331 15.24722777
5.30650946 2.10581937 15.25759498
5.88621172 4.80906416 16.63136251
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.96085616 1.82769358 12.94527617
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46910177 4.27956922 13.94236339
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89646022 3.95992444 12.04193482
2.56976642 0.70313717 8.34893544
1.47600012 0.70859740 14.92873502
0.10127243 1.42851371 7.87644740
8.73662050 2.24396722 15.41386089
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66611994 6.70388997 13.16035282
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64462669 9.19619567 13.86346763
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78751638 8.43690120 12.17450128
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.04154970 5.27725984 15.88053910
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62789540 1.95213273 13.02431531
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95048114 4.17891146 13.73226911
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84522753 4.25074561 12.05587804
7.35881302 0.96867827 8.43177642
6.50868921 0.94562682 15.25348858
4.91743192 1.83061483 7.91856357
3.84435495 1.45848304 15.52529558
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09317187 7.00013698 13.73163937
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63387113 9.53084144 13.90404742
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72304428 8.84290852 12.16644732
7.52851727 6.07981869 8.43059684
6.55131272 5.58906706 15.39933713
5.03363615 6.65883213 7.83177245
3.93331971 5.92303132 15.85165230
5.54405464 3.28515922 16.32007541
5.28868700 2.64615799 13.70462726
8.08511410 7.60091153 16.37168823
1.17756970 3.56388828 15.76278994
1.60009462 6.30914357 14.63797056
6.86706806 4.62335380 17.77526654
4.48355106 6.07977572 18.26201478
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.98547146 2.23742518 13.14661037
0.79546421 0.15363782 14.49882608
7.48932757 8.36356438 16.28100085
1.43711950 2.61958484 15.79281415
1.12448917 5.98561568 15.42396782
7.66428391 4.99489799 18.00539571
5.04188335 5.72814804 18.95341412
3.46846352 6.78978342 16.96577367
--------------------------------------------------------------------------------------------------------
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 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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 1342
Maximum index for augmentation-charges 1361 (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) : 0.4231518E+04 (-0.2385894E+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 = 46050.11595881
-Hartree energ DENC = -76162.07776079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20186279
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02191856
eigenvalues EBANDS = -1928.80431026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.51758551 eV
energy without entropy = 4231.49566695 energy(sigma->0) = 4231.51027932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4655635E+04 (-0.4556235E+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 = 46050.11595881
-Hartree energ DENC = -76162.07776079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20186279
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01901631
eigenvalues EBANDS = -6584.43676423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.11777071 eV
energy without entropy = -424.13678702 energy(sigma->0) = -424.12410948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146789E+03 (-0.5122853E+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 = 46050.11595881
-Hartree energ DENC = -76162.07776079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20186279
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01432990
eigenvalues EBANDS = -7099.11093588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.79662877 eV
energy without entropy = -938.81095867 energy(sigma->0) = -938.80140540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233533E+02 (-0.1229055E+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 = 46050.11595881
-Hartree energ DENC = -76162.07776079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20186279
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01412150
eigenvalues EBANDS = -7111.44605318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.13195447 eV
energy without entropy = -951.14607597 energy(sigma->0) = -951.13666164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4008250E+00 (-0.4003398E+00)
number of electron 560.0000349 magnetization
augmentation part 51.9150167 magnetization
Broyden mixing:
rms(total) = 0.81570E+01 rms(broyden)= 0.81515E+01
rms(prec ) = 0.84718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -76162.07776079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.20186279
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01406095
eigenvalues EBANDS = -7111.84681764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.53277948 eV
energy without entropy = -951.54684043 energy(sigma->0) = -951.53746646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1091464E+03 (-0.4747721E+02)
number of electron 560.0000293 magnetization
augmentation part 42.1631454 magnetization
Broyden mixing:
rms(total) = 0.37871E+01 rms(broyden)= 0.37847E+01
rms(prec ) = 0.38203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
1.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77477.39612886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.32569097
PAW double counting = 45954.10080315 -45557.55051474
entropy T*S EENTRO = 0.01159619
eigenvalues EBANDS = -5747.71097953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.38640302 eV
energy without entropy = -842.39799920 energy(sigma->0) = -842.39026841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.5651359E+00 (-0.1479058E+01)
number of electron 560.0000296 magnetization
augmentation part 41.5546463 magnetization
Broyden mixing:
rms(total) = 0.14684E+01 rms(broyden)= 0.14681E+01
rms(prec ) = 0.14969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
1.2695 1.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77682.51119395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.87567467
PAW double counting = 65524.14533220 -65127.17213527
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -5553.00367152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.82126713 eV
energy without entropy = -841.83286407 energy(sigma->0) = -841.82513277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3629717E+00 (-0.1006927E+00)
number of electron 560.0000295 magnetization
augmentation part 41.7132895 magnetization
Broyden mixing:
rms(total) = 0.60785E+00 rms(broyden)= 0.60783E+00
rms(prec ) = 0.62550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
1.0767 1.0767 2.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77785.14328177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.02386909
PAW double counting = 75665.52041990 -75268.69109469
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5454.01293362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.45829545 eV
energy without entropy = -841.46989129 energy(sigma->0) = -841.46216073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.4879764E-01 (-0.4401777E-01)
number of electron 560.0000297 magnetization
augmentation part 41.6794142 magnetization
Broyden mixing:
rms(total) = 0.97491E-01 rms(broyden)= 0.97421E-01
rms(prec ) = 0.11025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
2.5254 1.1379 1.1379 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77904.99724151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.35127086
PAW double counting = 83208.24629892 -82811.88083903
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.97371270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40949781 eV
energy without entropy = -841.42109366 energy(sigma->0) = -841.41336309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.5222500E-02 (-0.7470369E-02)
number of electron 560.0000296 magnetization
augmentation part 41.6325210 magnetization
Broyden mixing:
rms(total) = 0.66200E-01 rms(broyden)= 0.66169E-01
rms(prec ) = 0.76064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.5521 1.5999 1.0137 1.0137 0.7324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77930.70775708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.15914069
PAW double counting = 83302.74108810 -82906.40036290
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5314.04110976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40427531 eV
energy without entropy = -841.41587115 energy(sigma->0) = -841.40814059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3334175E-02 (-0.1155155E-02)
number of electron 560.0000296 magnetization
augmentation part 41.6345683 magnetization
Broyden mixing:
rms(total) = 0.32207E-01 rms(broyden)= 0.32201E-01
rms(prec ) = 0.43023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
2.5727 2.0881 1.0519 1.0519 0.9832 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77948.49270876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39414500
PAW double counting = 82958.63764182 -82562.20309310
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5296.58165174
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40094114 eV
energy without entropy = -841.41253698 energy(sigma->0) = -841.40480642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2909753E-02 (-0.5496415E-03)
number of electron 560.0000296 magnetization
augmentation part 41.6357185 magnetization
Broyden mixing:
rms(total) = 0.13397E-01 rms(broyden)= 0.13388E-01
rms(prec ) = 0.24442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.9172 2.5335 1.1399 1.1399 0.8031 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77965.25849343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53310829
PAW double counting = 82689.31303394 -82292.81271231
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.01769351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.39803138 eV
energy without entropy = -841.40962723 energy(sigma->0) = -841.40189666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.6596278E-03 (-0.5026143E-03)
number of electron 560.0000296 magnetization
augmentation part 41.6383636 magnetization
Broyden mixing:
rms(total) = 0.12636E-01 rms(broyden)= 0.12629E-01
rms(prec ) = 0.17945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.9115 2.5540 1.1119 1.1119 1.1643 1.1643 0.8047 0.8047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77982.83860439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63342822
PAW double counting = 82518.35963752 -82121.80799872
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5262.58987928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.39869101 eV
energy without entropy = -841.41028685 energy(sigma->0) = -841.40255629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2768312E-02 (-0.2543379E-03)
number of electron 560.0000296 magnetization
augmentation part 41.6377462 magnetization
Broyden mixing:
rms(total) = 0.96287E-02 rms(broyden)= 0.96222E-02
rms(prec ) = 0.13568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
2.9721 2.5513 1.4309 1.1030 1.1030 1.0679 0.8310 0.8310 0.5725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77990.00383415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65812755
PAW double counting = 82572.01669193 -82175.47345708
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5255.44371322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40145932 eV
energy without entropy = -841.41305517 energy(sigma->0) = -841.40532460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2808104E-02 (-0.5304439E-04)
number of electron 560.0000296 magnetization
augmentation part 41.6367909 magnetization
Broyden mixing:
rms(total) = 0.48808E-02 rms(broyden)= 0.48785E-02
rms(prec ) = 0.82875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
4.7026 2.7227 2.4728 1.0127 1.0127 1.0740 1.0740 0.8137 0.8214 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -77996.54652366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.68384435
PAW double counting = 82616.04509781 -82219.50365881
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5248.92775276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40426743 eV
energy without entropy = -841.41586327 energy(sigma->0) = -841.40813271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4575698E-02 (-0.1143125E-03)
number of electron 560.0000296 magnetization
augmentation part 41.6359729 magnetization
Broyden mixing:
rms(total) = 0.38245E-02 rms(broyden)= 0.38207E-02
rms(prec ) = 0.47078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
5.2964 2.6628 2.5113 1.1364 1.1364 1.0361 1.0361 0.9690 0.9690 0.8140
0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78006.79595140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.71243054
PAW double counting = 82669.72961909 -82273.19130137
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5238.70836563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.40884313 eV
energy without entropy = -841.42043897 energy(sigma->0) = -841.41270841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1463681E-02 (-0.4280300E-04)
number of electron 560.0000296 magnetization
augmentation part 41.6356344 magnetization
Broyden mixing:
rms(total) = 0.25393E-02 rms(broyden)= 0.25355E-02
rms(prec ) = 0.31361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
5.6849 2.6794 2.4878 1.7252 1.0529 1.0529 0.9991 0.9991 0.8886 0.8540
0.7147 0.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78008.50452411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.71347463
PAW double counting = 82657.35557368 -82260.81713363
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5237.00242301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41030681 eV
energy without entropy = -841.42190265 energy(sigma->0) = -841.41417209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.8441092E-03 (-0.3930900E-05)
number of electron 560.0000296 magnetization
augmentation part 41.6356666 magnetization
Broyden mixing:
rms(total) = 0.18756E-02 rms(broyden)= 0.18753E-02
rms(prec ) = 0.22709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7453
6.4089 2.8847 2.5144 2.3208 1.0852 1.0852 0.9555 0.9555 0.9507 0.9507
0.9474 0.8147 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78009.16813396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70921252
PAW double counting = 82649.24881197 -82252.70997859
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5236.33578850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41115092 eV
energy without entropy = -841.42274676 energy(sigma->0) = -841.41501620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.6910761E-03 (-0.5103327E-05)
number of electron 560.0000296 magnetization
augmentation part 41.6359773 magnetization
Broyden mixing:
rms(total) = 0.73633E-03 rms(broyden)= 0.73523E-03
rms(prec ) = 0.95166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8074
7.2456 3.3757 2.5766 2.3898 1.0173 1.0173 1.2120 1.0791 1.0791 0.9855
0.8328 0.8328 0.8297 0.8297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78009.80813921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70423339
PAW double counting = 82647.93754843 -82251.39804745
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5235.69216280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41184199 eV
energy without entropy = -841.42343784 energy(sigma->0) = -841.41570727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.2034512E-03 (-0.2859048E-05)
number of electron 560.0000296 magnetization
augmentation part 41.6360205 magnetization
Broyden mixing:
rms(total) = 0.56760E-03 rms(broyden)= 0.56662E-03
rms(prec ) = 0.67158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8071
7.5330 3.5781 2.6448 2.4091 1.2030 1.2030 1.0512 1.0512 1.1197 1.1197
0.9718 0.8205 0.8205 0.7901 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78009.96089208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70384115
PAW double counting = 82648.91953920 -82252.38006671
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5235.53919265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41204544 eV
energy without entropy = -841.42364129 energy(sigma->0) = -841.41591072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.6798378E-04 (-0.5799516E-06)
number of electron 560.0000296 magnetization
augmentation part 41.6359602 magnetization
Broyden mixing:
rms(total) = 0.34088E-03 rms(broyden)= 0.34076E-03
rms(prec ) = 0.40944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7997
7.5862 3.7238 2.6224 2.3713 1.8426 1.0135 1.0135 1.1436 1.1436 1.1714
0.9565 0.9565 0.8107 0.8107 0.8142 0.8142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78010.01891036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70527147
PAW double counting = 82648.23660573 -82251.69676837
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5235.48303753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41211343 eV
energy without entropy = -841.42370927 energy(sigma->0) = -841.41597871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2973521E-04 (-0.1999560E-06)
number of electron 560.0000296 magnetization
augmentation part 41.6359386 magnetization
Broyden mixing:
rms(total) = 0.20674E-03 rms(broyden)= 0.20666E-03
rms(prec ) = 0.25559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8760
7.8914 4.5598 2.8229 2.5491 2.1237 1.1564 1.1564 1.0832 1.0832 1.1603
1.0860 1.0860 0.8158 0.8158 0.8886 0.8067 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78010.03090526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70573441
PAW double counting = 82648.56455405 -82252.02454820
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5235.47170381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41214316 eV
energy without entropy = -841.42373901 energy(sigma->0) = -841.41600844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1785121E-04 (-0.2031320E-06)
number of electron 560.0000296 magnetization
augmentation part 41.6359253 magnetization
Broyden mixing:
rms(total) = 0.11306E-03 rms(broyden)= 0.11296E-03
rms(prec ) = 0.13203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8612
7.9383 4.6828 2.9196 2.5247 2.1884 1.5278 1.0976 1.0976 1.0841 1.0841
1.1480 1.1480 0.8167 0.8167 0.8869 0.8869 0.8270 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78010.04284995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70629792
PAW double counting = 82648.19685981 -82251.65662968
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5235.46056476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41216101 eV
energy without entropy = -841.42375686 energy(sigma->0) = -841.41602629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2208202E-05 (-0.1007977E-06)
number of electron 560.0000296 magnetization
augmentation part 41.6359253 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.11595881
-Hartree energ DENC = -78010.05490151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70644780
PAW double counting = 82648.42624039 -82251.88602077
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5235.44865476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.41216322 eV
energy without entropy = -841.42375906 energy(sigma->0) = -841.41602850
--------------------------------------------------------------------------------------------------------
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 -90.2536 2 -90.2739 3 -90.1692 4 -89.9807 5 -90.0204
6 -90.2224 7 -90.2964 8 -90.1508 9 -90.2213 10 -89.5981
11 -89.9556 12 -90.3473 13 -90.2103 14 -90.1184 15 -90.3993
16 -90.2541 17 -91.1161 18 -89.9933 19 -90.3265 20 -90.1933
21 -90.3844 22 -90.1932 23 -90.1532 24 -90.6757 25 -89.9735
26 -90.4918 27 -90.1886 28 -91.1719 29 -90.7571 30 -90.5976
31 -90.8015 32 -75.4813 33 -76.2351 34 -76.1393 35 -75.9653
36 -76.4948 37 -76.0632 38 -76.1340 39 -75.6995 40 -76.0749
41 -76.1917 42 -76.0834 43 -75.6906 44 -76.1542 45 -76.2655
46 -76.1578 47 -76.6886 48 -75.5087 49 -75.9536 50 -76.0937
51 -75.8915 52 -76.4687 53 -76.1618 54 -76.1474 55 -76.1151
56 -76.0635 57 -76.2111 58 -76.0643 59 -76.2469 60 -76.0903
61 -76.0495 62 -76.4922 63 -75.5079 64 -76.4303 65 -76.1222
66 -76.8525 67 -76.5437 68 -76.3654 69 -76.1056 70 -76.5228
71 -76.0859 72 -76.2938 73 -76.0687 74 -76.4791 75 -76.2289
76 -76.6988 77 -76.2509 78 -76.2910 79 -75.5334 80 -76.0508
81 -76.0823 82 -76.5249 83 -76.5302 84 -76.1758 85 -76.1460
86 -76.8762 87 -76.0639 88 -76.4643 89 -76.0518 90 -76.3945
91 -76.1440 92 -76.4682 93 -76.1556 94 -75.5223 95 -76.7839
96 -76.3800 97 -76.2562 98 -76.2466 99 -75.6949 100 -76.5967
101 -73.8849 102 -38.9692 103 -40.7113 104 -39.0066 105 -40.6738
106 -38.9789 107 -40.7534 108 -39.0089 109 -40.7388 110 -40.3789
111 -40.2711 112 -40.4965 113 -40.1115 114 -39.8542 115 -41.7076
116 -38.5807 117 -38.2310
E-fermi : -0.4429 XC(G=0): -6.1524 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.9796 2.00000
3 -21.8173 2.00000
4 -21.7834 2.00000
5 -21.6252 2.00000
6 -21.5844 2.00000
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205 -4.2436 2.00000
206 -4.2245 2.00000
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215 -3.9744 2.00000
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250 -3.2253 2.00000
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254 -3.1339 2.00000
255 -3.1135 2.00000
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257 -3.0788 2.00000
258 -3.0672 2.00000
259 -3.0631 2.00000
260 -3.0416 2.00000
261 -3.0292 2.00000
262 -2.9935 2.00000
263 -2.9817 2.00000
264 -2.9678 2.00000
265 -2.9475 2.00000
266 -2.8523 2.00000
267 -2.8232 2.00000
268 -2.8035 2.00000
269 -2.7910 2.00000
270 -2.7387 2.00000
271 -2.6878 2.00000
272 -2.6453 2.00000
273 -2.5935 2.00000
274 -2.5597 2.00000
275 -2.5245 2.00000
276 -2.4532 2.00000
277 -2.4404 2.00000
278 -2.2948 2.00000
279 -1.3062 2.00000
280 -0.6111 1.99968
281 2.0147 -0.00000
282 2.7204 -0.00000
283 3.0812 -0.00000
284 3.2307 -0.00000
285 3.7002 -0.00000
286 4.3652 -0.00000
287 4.4015 -0.00000
288 4.4201 -0.00000
289 4.4724 -0.00000
290 4.6262 -0.00000
291 4.6763 -0.00000
292 4.9214 0.00000
293 5.0153 0.00000
294 5.1220 0.00000
295 5.2165 0.00000
296 5.2411 0.00000
297 5.3185 0.00000
298 5.3560 0.00000
299 5.4269 0.00000
300 5.4712 0.00000
301 5.5083 0.00000
302 5.5693 0.00000
303 5.7414 0.00000
304 5.7871 0.00000
305 5.7999 0.00000
306 5.8591 0.00000
307 5.9275 0.00000
308 5.9776 0.00000
309 6.0754 0.00000
310 6.1098 0.00000
311 6.1732 0.00000
312 6.2072 0.00000
313 6.2315 0.00000
314 6.2837 0.00000
315 6.3293 0.00000
316 6.3533 0.00000
317 6.3823 0.00000
318 6.3866 0.00000
319 6.4251 0.00000
320 6.4554 0.00000
321 6.4808 0.00000
322 6.5620 0.00000
323 6.5867 0.00000
324 6.6154 0.00000
325 6.6385 0.00000
326 6.6773 0.00000
327 6.7022 0.00000
328 6.7416 0.00000
329 6.7491 0.00000
330 6.7948 0.00000
331 6.8282 0.00000
332 6.8418 0.00000
333 6.8702 0.00000
334 6.8892 0.00000
335 6.9373 0.00000
336 6.9588 0.00000
337 6.9830 0.00000
338 7.0154 0.00000
339 7.0577 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3694 2.00000
2 -21.9811 2.00000
3 -21.8454 2.00000
4 -21.7420 2.00000
5 -21.6576 2.00000
6 -21.5469 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
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26.798 37.400 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-7.078 3.881 -0.119 -0.007 -0.042 0.047 0.004 0.019
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0.012 -0.007 0.059 6.440 0.021 -0.016 -2.147 -0.009
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57539.35657 57647.44804-69136.87712 41.53529 306.39096 -126.25760
Hartree 67585.83909 67333.18582-56908.92726 40.56546 358.49291 -96.34210
E(xc) -2609.95433 -2608.26959 -2609.93855 0.67353 -0.15239 -0.31770
Local ************************118143.71089 -62.05014 -681.36866 196.38233
n-local -800.94724 -790.56791 -774.87966 -8.66764 -2.95626 0.41285
augment 336.06329 330.62381 329.09151 0.25709 0.96465 2.04614
Kinetic 10545.79107 10458.74157 10434.84069 1.70774 15.47870 31.10385
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.1925264 -26.2075738 -39.3823016 14.0213158 -3.1500797 7.0277718
in kB -10.2220485 -18.8757858 -28.3647734 10.0987355 -2.2688185 5.0616939
external PRESSURE = -19.1542026 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
-----------------------------------------------------------------------------------------------
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0.114E+03 -.117E+03 -.754E+03 -.136E+03 0.130E+03 0.733E+03 0.228E+02 -.138E+02 0.185E+02 -.299E-03 0.540E-04 0.597E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.189E-04 -.688E-04 -.409E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.859E-04 -.101E-03 0.676E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.111E-04 -.178E-04 0.145E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.769E-04 0.309E-04 0.461E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.109E-04 -.614E-04 -.137E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.275E-04 -.104E-03 0.902E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.347E-04 -.464E-04 0.317E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.284E-04 0.356E-04 0.679E-04
-.298E+02 0.388E+02 -.267E+02 0.353E+02 -.420E+02 0.220E+02 -.548E+01 0.317E+01 0.466E+01 0.880E-04 -.755E-04 0.504E-05
0.454E+02 0.541E+02 -.954E+02 -.511E+02 -.588E+02 0.920E+02 0.577E+01 0.462E+01 0.338E+01 -.721E-06 0.867E-05 0.792E-04
0.482E+02 -.752E+02 -.146E+03 -.532E+02 0.818E+02 0.145E+03 0.500E+01 -.660E+01 0.523E+00 0.979E-04 -.148E-03 0.934E-04
-.258E+02 0.747E+02 -.161E+03 0.281E+02 -.825E+02 0.162E+03 -.234E+01 0.778E+01 -.366E+00 -.202E-05 -.328E-04 0.148E-03
0.265E+02 -.356E+01 -.198E+03 -.307E+02 0.952E+00 0.204E+03 0.419E+01 0.260E+01 -.659E+01 -.412E-04 0.887E-05 0.178E-03
-.917E+02 -.346E+02 -.170E+03 0.104E+03 0.404E+02 0.174E+03 -.922E+01 -.409E+01 -.280E+01 -.102E-03 -.622E-04 0.101E-05
-.342E+02 0.182E+02 -.171E+03 0.395E+02 -.214E+02 0.179E+03 -.502E+01 0.324E+01 -.612E+01 -.633E-04 -.983E-06 -.180E-04
0.337E+02 -.501E+02 -.154E+03 -.318E+02 0.476E+02 0.153E+03 0.487E+00 -.904E+00 -.110E+01 -.182E-04 0.392E-04 0.178E-03
-----------------------------------------------------------------------------------------------
-.750E+02 -.824E+02 0.562E+02 0.227E-12 0.711E-14 0.995E-12 0.751E+02 0.824E+02 -.562E+02 0.223E-03 -.187E-02 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003016 0.069903 0.120423
3.60745 1.20693 7.19747 -0.077948 -0.059370 -0.028109
2.95995 0.86550 14.27055 0.009624 -0.017137 -0.022982
0.94443 3.87244 3.50819 -0.009032 -0.031214 0.018253
0.87618 3.72096 10.83849 -0.112535 0.436137 -0.536682
3.39064 3.61268 5.35788 -0.006903 0.016171 -0.038554
3.33677 3.39335 12.57500 -0.034224 0.046767 0.062818
1.22142 6.14950 8.95038 -0.093682 -0.195641 0.242181
3.66488 6.08197 7.18600 -0.025854 0.004182 0.083950
3.13428 5.79451 14.41582 0.143189 0.165814 0.541297
1.07195 8.73013 3.43572 0.008137 -0.007607 0.010575
0.82611 8.53496 10.86184 0.322637 -0.121568 -0.012755
3.47007 8.49364 5.35472 -0.006934 -0.039508 -0.044274
3.33487 8.18698 12.62433 0.009460 -0.026691 0.085962
6.05402 1.68671 9.06180 0.023162 -0.055729 -0.168480
8.43817 0.96283 7.22206 0.076086 -0.022095 -0.062918
7.92504 1.18345 14.44554 -0.004480 -0.023595 -0.019964
5.77992 3.59475 3.48153 0.048606 -0.007729 0.029258
5.81259 4.13731 10.80144 -0.268599 0.831595 -0.200498
8.21829 3.38571 5.37797 0.023322 0.043368 -0.040875
8.13479 3.44195 12.55876 0.017162 -0.000376 -0.026329
6.12592 6.61369 9.02469 -0.059523 -0.062736 0.144384
8.50051 5.89070 7.14882 0.058808 0.029062 0.060830
7.95633 6.39820 15.26940 0.352194 0.303480 -0.070220
5.85112 8.47203 3.45956 0.036477 -0.001966 0.038549
5.71534 9.01134 10.85393 0.306206 -0.665716 0.620736
8.31669 8.28469 5.30648 -0.001093 0.011752 -0.068356
8.16266 8.33920 12.76606 0.020183 0.024691 -0.033274
9.39995 3.77645 15.24723 0.181528 -0.002808 -0.157576
5.30651 2.10582 15.25759 -0.244980 -0.441601 -0.301147
5.88621 4.80906 16.63136 -4.604619 2.714452 -0.737471
0.66226 0.16681 2.42295 -0.011683 -0.011598 0.001365
0.75887 0.29854 10.27441 -0.127647 0.024745 -0.102622
2.90234 2.36454 6.28998 0.002307 0.019450 0.014271
2.96086 1.82769 12.94528 0.015244 -0.035981 -0.025480
1.46938 2.63659 2.52250 0.006933 0.034036 -0.007021
1.48663 2.71351 9.72389 -0.026379 -0.155742 -0.101416
4.03951 4.78911 6.27773 0.021837 -0.084089 -0.027381
3.46910 4.27957 13.94236 0.038798 -0.003326 -0.006157
4.49760 3.02877 4.31449 0.035078 -0.021206 -0.010335
4.33448 3.67200 11.26242 -0.451195 -0.689098 1.270619
2.13493 4.26225 4.55615 -0.046546 0.021016 -0.000211
1.89646 3.95992 12.04193 -0.019964 0.016588 -0.041953
2.56977 0.70314 8.34894 0.035684 -0.002125 -0.039124
1.47600 0.70860 14.92874 -0.036975 0.015142 0.024275
0.10127 1.42851 7.87645 -0.042665 0.025335 -0.048777
8.73662 2.24397 15.41386 -0.057014 0.083516 0.084685
0.45962 5.08884 2.57202 -0.007989 -0.007292 0.009146
0.65559 5.15467 10.10537 -0.248785 0.145582 -0.427943
2.96912 7.25033 6.28584 -0.015483 0.057979 -0.027796
3.66612 6.70389 13.16035 0.002530 -0.011739 -0.111371
1.58035 7.44972 2.50044 0.002363 -0.007426 0.001502
1.36834 7.60243 9.65692 -0.034305 0.107719 0.017401
4.07443 9.68731 6.28742 0.021267 -0.038671 0.001758
3.64463 9.19620 13.86347 0.006714 0.024140 -0.024015
4.60886 7.90561 4.34981 0.022558 0.003264 0.007324
4.25067 8.49844 11.33230 0.367484 0.190291 -0.378148
2.24022 9.12930 4.50392 -0.031363 0.024937 0.006007
1.78752 8.43690 12.17450 -0.052260 0.017131 -0.037898
2.66471 5.64461 8.39878 0.060758 0.020909 -0.084082
0.24468 6.27738 7.66230 -0.019228 0.059529 -0.087588
9.04155 5.27726 15.88054 -0.008031 -0.132477 0.240009
5.40179 9.64412 2.45033 0.007664 -0.013183 -0.004890
5.57307 0.80063 10.34514 0.093863 -0.037337 0.219528
7.93010 1.91788 6.01076 -0.027876 0.034194 0.019104
7.62790 1.95213 13.02432 0.026357 -0.004303 0.004037
6.30340 2.32626 2.53849 -0.013777 0.017982 -0.005763
6.38445 3.18246 9.61212 0.079088 -0.062149 0.167949
8.53081 4.35370 6.64493 -0.009352 -0.098228 -0.054940
8.95048 4.17891 13.73227 -0.045420 -0.019111 -0.067521
9.46665 3.22759 4.35691 0.062760 -0.028187 -0.021358
9.18737 3.20005 11.41404 1.110919 -0.312055 -1.773932
6.94432 3.96806 4.55966 -0.053876 0.014775 -0.006745
6.84523 4.25075 12.05588 -0.002118 0.016122 -0.005307
7.35881 0.96868 8.43178 -0.080128 0.024792 0.058335
6.50869 0.94563 15.25349 0.032451 0.024976 0.040594
4.91743 1.83061 7.91856 0.059421 0.012661 0.061754
3.84435 1.45848 15.52530 -0.045947 -0.044640 0.022864
5.36508 4.78358 2.47861 -0.005249 0.001316 -0.025462
5.69316 5.66081 10.26478 -0.174080 0.052778 -0.342623
8.01512 6.79763 5.89224 -0.031032 0.046855 -0.015787
8.09317 7.00014 13.73164 -0.023711 0.006112 -0.086631
6.34351 7.18914 2.52059 0.009138 0.012153 -0.002260
6.28342 8.11344 9.62901 -0.000419 0.106409 -0.077605
8.63301 9.22321 6.59846 0.008801 -0.036336 -0.001238
8.63387 9.53084 13.90405 -0.007348 0.020366 0.010236
9.56397 8.15141 4.28599 0.069832 -0.025255 -0.006542
9.09184 8.09275 11.38789 -0.807471 0.280165 1.766412
7.04670 8.88143 4.49138 -0.069321 0.044773 -0.022905
6.72304 8.84291 12.16645 0.003091 -0.002547 -0.009255
7.52852 6.07982 8.43060 -0.012844 -0.011627 -0.027463
6.55131 5.58907 15.39934 -0.262835 0.402033 -1.032541
5.03364 6.65883 7.83177 -0.008211 0.018824 -0.066347
3.93332 5.92303 15.85165 -0.729259 1.945235 2.445490
5.54405 3.28516 16.32008 -0.761058 -0.718272 -0.384721
5.28869 2.64616 13.70463 0.019855 0.088762 -0.077972
8.08511 7.60091 16.37169 0.006195 0.002935 0.011160
1.17757 3.56389 15.76279 -0.012953 -0.011917 0.005340
1.60009 6.30914 14.63797 -0.191050 0.062005 -0.148067
6.86707 4.62335 17.77527 0.077312 -1.914893 2.949040
4.48355 6.07978 18.26201 0.432744 -0.742992 -2.757104
0.96997 1.11061 2.51920 0.002483 -0.016298 -0.009110
1.91101 2.92067 1.70578 0.007895 -0.015204 0.001803
0.89969 5.98315 2.57297 0.009474 0.007418 -0.005427
2.01151 7.69841 1.66639 0.000878 -0.013520 0.014118
5.73694 0.83651 2.53741 0.003384 -0.014130 -0.024458
6.67964 2.59178 1.68331 0.000670 -0.011153 0.007607
5.73957 5.70577 2.54378 0.013302 0.016633 -0.006447
6.73312 7.44186 1.66745 0.004637 -0.017753 0.010572
5.98547 2.23743 13.14661 0.048024 -0.027463 -0.029460
0.79546 0.15364 14.49883 0.015684 -0.003737 0.000389
7.48933 8.36356 16.28100 -0.014189 -0.007796 0.038123
1.43712 2.61958 15.79281 0.026503 -0.008049 0.006135
1.12449 5.98562 15.42397 0.001025 -0.000468 0.058675
7.66428 4.99490 18.00540 2.968679 1.699153 0.860934
5.04188 5.72815 18.95341 0.294754 0.077724 1.096883
3.46846 6.78978 16.96577 2.407236 -3.423379 -2.354997
-----------------------------------------------------------------------------------
total drift: 0.071129 0.008511 0.044023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.4121632208 eV
energy without entropy= -841.4237590647 energy(sigma->0) = -841.41602850
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.983 0.495 2.109
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.524 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.472 2.039
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.435 1.929
29 0.623 0.956 0.473 2.052
30 0.628 0.983 0.502 2.113
31 0.626 0.949 0.484 2.059
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.991 0.006 4.234
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.955 0.006 4.202
63 1.239 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 1.243 2.990 0.007 4.239
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 1.242 2.998 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.971 0.004 4.204
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.996 0.007 4.243
93 1.231 3.007 0.005 4.242
94 1.255 2.827 0.005 4.087
95 1.233 3.015 0.005 4.254
96 1.246 2.984 0.011 4.240
97 1.243 2.956 0.011 4.210
98 1.247 2.956 0.011 4.214
99 1.244 2.964 0.011 4.218
100 1.237 3.070 0.011 4.319
101 1.256 2.825 0.008 4.090
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 0.153 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 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.170 0.008 0.001 0.178
116 0.161 0.006 0.000 0.168
117 0.073 0.001 0.000 0.073
--------------------------------------------------
tot 108.12 239.24 16.14 363.50
total amount of memory used by VASP MPI-rank0 426130. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12064. 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): 1077.610
User time (sec): 880.372
System time (sec): 197.238
Elapsed time (sec): 1077.779
Maximum memory used (kb): 945000.
Average memory used (kb): N/A
Minor page faults: 296511
Major page faults: 0
Voluntary context switches: 23572