./iterations/neb0_image07_iter10_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 22:32:59
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 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 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 43 1.64 35 1.65 39 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.597 0.617- 39 1.63 99 1.64 51 1.65 94 1.70
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 76 1.65 66 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 78 1.62 95 1.62 96 1.65 76 1.67
31 0.588 0.506 0.716- 95 1.71 92 1.73 100 1.74 101 1.93
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.305 0.188 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.356 0.441 0.596- 10 1.63 7 1.66
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.687 0.562- 14 1.62 10 1.65
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 14 1.62 3 1.62
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 14 1.63 12 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.929 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.62 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.586- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 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 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.670 0.575 0.657- 24 1.65 31 1.73
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.395 0.625 0.682- 117 0.87 10 1.70
95 0.564 0.338 0.697- 30 1.62 31 1.71
96 0.543 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.624- 114 0.98 10 1.64
100 0.718 0.460 0.763- 115 0.98 31 1.74
101 0.485 0.604 0.773- 116 0.93 31 1.93
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 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 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.98
115 0.801 0.516 0.769- 100 0.98
116 0.523 0.583 0.809- 101 0.93
117 0.371 0.673 0.712- 94 0.87
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)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303752190 0.088971490 0.609244950
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341936940 0.348652220 0.536898590
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321874180 0.596997200 0.616915740
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341566750 0.840663390 0.538909710
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813156630 0.121826390 0.616731880
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834004830 0.353278790 0.536137180
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.817358140 0.657086890 0.652003350
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837172730 0.856157330 0.544962790
0.964708010 0.387775370 0.650578990
0.543985170 0.214533210 0.651167930
0.588097490 0.505892550 0.715697270
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304607180 0.187710560 0.552557200
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355922720 0.441473730 0.595880760
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194084730 0.406437610 0.514069760
0.262802610 0.072679470 0.356440280
0.151308890 0.073321840 0.637181590
0.009476160 0.147120430 0.336272340
0.896239430 0.230858290 0.657946490
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376001160 0.687106200 0.561675750
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373683760 0.943572070 0.591770660
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182878260 0.866247570 0.519655920
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.929180320 0.541985940 0.678056240
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782628100 0.200297100 0.555860070
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917651800 0.429126440 0.586017470
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701888380 0.436513700 0.514549310
0.754273190 0.099930330 0.359976310
0.668187550 0.096640140 0.651169970
0.503729170 0.188385610 0.338070050
0.393617340 0.148464750 0.662742830
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829339060 0.718705030 0.585958470
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885930010 0.978145670 0.593435230
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689394550 0.907739100 0.519283200
0.771688900 0.624455430 0.359925960
0.669691850 0.574804740 0.656883320
0.515654500 0.683876040 0.334365410
0.394960920 0.624781480 0.681951770
0.564332110 0.337754840 0.697080110
0.543206350 0.272977720 0.585160030
0.830193590 0.780798690 0.699004590
0.121220940 0.365476830 0.672662190
0.162603190 0.648154040 0.623947480
0.718093080 0.460384210 0.762823130
0.484702330 0.603617010 0.773305000
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.614352850 0.230192470 0.561494790
0.081604680 0.016254410 0.618780100
0.768816680 0.858682580 0.695137040
0.147295450 0.268497570 0.673847290
0.113659740 0.614927870 0.657688850
0.801013870 0.515530000 0.768817640
0.522753680 0.583440060 0.808509780
0.370836670 0.673286800 0.711549500
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30375219 0.08897149 0.60924495
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34193694 0.34865222 0.53689859
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32187418 0.59699720 0.61691574
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34156675 0.84066339 0.53890971
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81315663 0.12182639 0.61673188
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83400483 0.35327879 0.53613718
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81735814 0.65708689 0.65200335
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83717273 0.85615733 0.54496279
0.96470801 0.38777537 0.65057899
0.54398517 0.21453321 0.65116793
0.58809749 0.50589255 0.71569727
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30460718 0.18771056 0.55255720
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35592272 0.44147373 0.59588076
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19408473 0.40643761 0.51406976
0.26280261 0.07267947 0.35644028
0.15130889 0.07332184 0.63718159
0.00947616 0.14712043 0.33627234
0.89623943 0.23085829 0.65794649
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37600116 0.68710620 0.56167575
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37368376 0.94357207 0.59177066
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18287826 0.86624757 0.51965592
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92918032 0.54198594 0.67805624
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78262810 0.20029710 0.55586007
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91765180 0.42912644 0.58601747
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70188838 0.43651370 0.51454931
0.75427319 0.09993033 0.35997631
0.66818755 0.09664014 0.65116997
0.50372917 0.18838561 0.33807005
0.39361734 0.14846475 0.66274283
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82933906 0.71870503 0.58595847
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88593001 0.97814567 0.59343523
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68939455 0.90773910 0.51928320
0.77168890 0.62445543 0.35992596
0.66969185 0.57480474 0.65688332
0.51565450 0.68387604 0.33436541
0.39496092 0.62478148 0.68195177
0.56433211 0.33775484 0.69708011
0.54320635 0.27297772 0.58516003
0.83019359 0.78079869 0.69900459
0.12122094 0.36547683 0.67266219
0.16260319 0.64815404 0.62394748
0.71809308 0.46038421 0.76282313
0.48470233 0.60361701 0.77330500
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61435285 0.23019247 0.56149479
0.08160468 0.01625441 0.61878010
0.76881668 0.85868258 0.69513704
0.14729545 0.26849757 0.67384729
0.11365974 0.61492787 0.65768885
0.80101387 0.51553000 0.76881764
0.52275368 0.58344006 0.80850978
0.37083667 0.67328680 0.71154950
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95985854 0.86696667 14.27319573
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33194296 3.39737880 12.57828836
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13644501 5.81733176 14.45290454
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32833571 8.19169308 12.62540423
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92365841 1.18711533 14.44859713
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12680995 3.44246158 12.56045029
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.96459927 6.40286492 15.27492584
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15767898 8.34267099 12.76721386
9.40042356 3.77860729 15.24155639
5.30076557 2.09048025 15.25535389
5.73061013 4.92957889 16.76712662
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96818984 1.82911176 12.94513326
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46822488 4.30186130 13.96010376
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89122372 3.96045813 12.04346183
2.56083273 0.70821201 8.35056882
1.47440224 0.71447147 14.92768639
0.09233874 1.43358855 7.87808077
8.73324380 2.24955705 15.41415982
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66387562 6.69538269 13.15875973
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64129414 9.19446819 13.86381366
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78202429 8.44099352 12.17433260
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.05423038 5.28128443 15.88528461
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62617865 1.95175904 13.02251184
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94189279 4.18154535 13.72902976
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83942498 4.25352918 12.05469658
7.34987933 0.97375311 8.43340980
6.51103331 0.94169245 15.25540168
4.90849823 1.83568967 7.92019695
3.83553332 1.44668803 15.52652694
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08134519 7.00329180 13.72764753
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63278552 9.53136442 13.90281067
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71768110 8.84530027 12.16560064
7.51958358 6.08489354 8.43223021
6.52569169 5.60108132 15.38925222
5.02470246 6.66390697 7.83340583
3.84862559 6.08807067 15.97654784
5.49903267 3.29119124 16.33096975
5.29317650 2.65998226 13.70894193
8.08967200 7.60835229 16.37605585
1.18121563 3.56132318 15.75891454
1.58445752 6.31582038 14.61764190
6.99732876 4.48613107 17.87117619
4.72309461 5.88183730 18.11674208
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.98645076 2.24306909 13.15452026
0.79518212 0.15838817 14.49658217
7.49159575 8.36727784 16.28544813
1.43529400 2.61632624 15.78667868
1.10753688 5.99205394 15.40812392
7.80533547 5.02348929 18.01161365
5.09387914 5.68522665 18.94150840
3.61355118 6.56072203 16.66995399
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1345
Maximum index for augmentation-charges 1355 (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) : 0.4229312E+04 (-0.2385513E+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 = 45940.11253835
-Hartree energ DENC = -76058.71983089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.28212470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01711622
eigenvalues EBANDS = -1924.43994842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.31191637 eV
energy without entropy = 4229.29480015 energy(sigma->0) = 4229.30621096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4654390E+04 (-0.4558582E+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 = 45940.11253835
-Hartree energ DENC = -76058.71983089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.28212470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02259765
eigenvalues EBANDS = -6578.83496586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.07761964 eV
energy without entropy = -425.10021729 energy(sigma->0) = -425.08515219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159228E+03 (-0.5135866E+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 = 45940.11253835
-Hartree energ DENC = -76058.71983089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.28212470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01925448
eigenvalues EBANDS = -7094.75446458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.00046153 eV
energy without entropy = -941.01971601 energy(sigma->0) = -941.00687969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1240335E+02 (-0.1235542E+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 = 45940.11253835
-Hartree energ DENC = -76058.71983089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.28212470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01956643
eigenvalues EBANDS = -7107.15812999
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.40381499 eV
energy without entropy = -953.42338142 energy(sigma->0) = -953.41033714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4080554E+00 (-0.4074987E+00)
number of electron 560.0000463 magnetization
augmentation part 51.9080758 magnetization
Broyden mixing:
rms(total) = 0.80909E+01 rms(broyden)= 0.80852E+01
rms(prec ) = 0.84050E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -76058.71983089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.28212470
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01943988
eigenvalues EBANDS = -7107.56605886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.81187041 eV
energy without entropy = -953.83131029 energy(sigma->0) = -953.81835037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082795E+03 (-0.4722606E+02)
number of electron 560.0000392 magnetization
augmentation part 42.2083625 magnetization
Broyden mixing:
rms(total) = 0.37461E+01 rms(broyden)= 0.37438E+01
rms(prec ) = 0.37789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
1.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77368.98663303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.19261813
PAW double counting = 45661.52528842 -45264.81244296
entropy T*S EENTRO = 0.01303409
eigenvalues EBANDS = -5749.29397468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.53240068 eV
energy without entropy = -845.54543477 energy(sigma->0) = -845.53674538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4405205E+00 (-0.1427762E+01)
number of electron 560.0000389 magnetization
augmentation part 41.5532972 magnetization
Broyden mixing:
rms(total) = 0.14594E+01 rms(broyden)= 0.14592E+01
rms(prec ) = 0.14877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
1.2702 1.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77576.15964532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.95617978
PAW double counting = 64894.92578912 -64497.79612439
entropy T*S EENTRO = 0.01167118
eigenvalues EBANDS = -5552.85945985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09188015 eV
energy without entropy = -845.10355132 energy(sigma->0) = -845.09577054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3424513E+00 (-0.9234502E-01)
number of electron 560.0000391 magnetization
augmentation part 41.7520971 magnetization
Broyden mixing:
rms(total) = 0.60240E+00 rms(broyden)= 0.60239E+00
rms(prec ) = 0.62007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0836 1.0836 2.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77678.20032985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.92543775
PAW double counting = 74672.24714694 -74275.17828571
entropy T*S EENTRO = 0.01164845
eigenvalues EBANDS = -5454.38475572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.74942880 eV
energy without entropy = -844.76107725 energy(sigma->0) = -844.75331162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5818389E-01 (-0.4249075E-01)
number of electron 560.0000390 magnetization
augmentation part 41.6832461 magnetization
Broyden mixing:
rms(total) = 0.87437E-01 rms(broyden)= 0.87392E-01
rms(prec ) = 0.99431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
2.5153 1.3433 1.0295 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77809.39702900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.81293786
PAW double counting = 82488.06736835 -82091.54092382
entropy T*S EENTRO = 0.01164904
eigenvalues EBANDS = -5328.47495670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69124492 eV
energy without entropy = -844.70289396 energy(sigma->0) = -844.69512793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2126155E-02 (-0.6223010E-02)
number of electron 560.0000390 magnetization
augmentation part 41.6451465 magnetization
Broyden mixing:
rms(total) = 0.57393E-01 rms(broyden)= 0.57365E-01
rms(prec ) = 0.67717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.5543 1.6511 1.0175 1.0175 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77834.10629633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32571144
PAW double counting = 82040.40102937 -81643.84303310
entropy T*S EENTRO = 0.01161113
eigenvalues EBANDS = -5304.30785061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68911876 eV
energy without entropy = -844.70072989 energy(sigma->0) = -844.69298914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4854367E-02 (-0.7405384E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6549857 magnetization
Broyden mixing:
rms(total) = 0.30594E-01 rms(broyden)= 0.30589E-01
rms(prec ) = 0.41798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.4965 2.2709 1.0159 1.0159 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77849.77187601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49234988
PAW double counting = 81810.43782300 -81413.79080728
entropy T*S EENTRO = 0.01161090
eigenvalues EBANDS = -5288.89307423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68426439 eV
energy without entropy = -844.69587529 energy(sigma->0) = -844.68813469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4079638E-02 (-0.6168404E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6550369 magnetization
Broyden mixing:
rms(total) = 0.12026E-01 rms(broyden)= 0.12016E-01
rms(prec ) = 0.23151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
2.9806 2.5121 1.1545 1.1545 0.9326 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77869.80244374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64252274
PAW double counting = 81502.01865060 -81105.30499572
entropy T*S EENTRO = 0.01161433
eigenvalues EBANDS = -5269.07524231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68018476 eV
energy without entropy = -844.69179908 energy(sigma->0) = -844.68405620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.2019716E-03 (-0.4327309E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6596347 magnetization
Broyden mixing:
rms(total) = 0.13620E-01 rms(broyden)= 0.13613E-01
rms(prec ) = 0.18659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
3.0890 2.5400 1.1385 1.1385 1.2159 1.1494 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77887.26748776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74285441
PAW double counting = 81404.95037177 -81008.18747772
entropy T*S EENTRO = 0.01160927
eigenvalues EBANDS = -5251.75996603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68038673 eV
energy without entropy = -844.69199600 energy(sigma->0) = -844.68425648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3437292E-02 (-0.2960692E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6574386 magnetization
Broyden mixing:
rms(total) = 0.88985E-02 rms(broyden)= 0.88888E-02
rms(prec ) = 0.12351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
3.3003 2.5188 1.8836 1.0768 1.0768 1.0372 0.9217 0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77897.45263161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.77841398
PAW double counting = 81467.01993834 -81070.26358069
entropy T*S EENTRO = 0.01160767
eigenvalues EBANDS = -5241.60728105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68382402 eV
energy without entropy = -844.69543169 energy(sigma->0) = -844.68769324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3839296E-02 (-0.7757556E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6567842 magnetization
Broyden mixing:
rms(total) = 0.34800E-02 rms(broyden)= 0.34758E-02
rms(prec ) = 0.60550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7520
5.1045 2.8076 2.4718 1.0743 1.0743 1.1092 1.1092 0.9048 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77906.05922153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80364387
PAW double counting = 81527.56569258 -81130.81239937
entropy T*S EENTRO = 0.01160894
eigenvalues EBANDS = -5233.02669715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.68766332 eV
energy without entropy = -844.69927225 energy(sigma->0) = -844.69153296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3318161E-02 (-0.6640908E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6552974 magnetization
Broyden mixing:
rms(total) = 0.35331E-02 rms(broyden)= 0.35306E-02
rms(prec ) = 0.41804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7687
5.7463 2.7899 2.4961 1.0714 1.0714 1.3502 1.0183 1.0183 0.9169 0.9887
0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77913.40095650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82088702
PAW double counting = 81560.30760203 -81163.55978481
entropy T*S EENTRO = 0.01160852
eigenvalues EBANDS = -5225.70004708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69098148 eV
energy without entropy = -844.70259000 energy(sigma->0) = -844.69485098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1219117E-02 (-0.2436708E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6552592 magnetization
Broyden mixing:
rms(total) = 0.23584E-02 rms(broyden)= 0.23565E-02
rms(prec ) = 0.28058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
5.8924 2.7730 2.4823 1.5634 1.0866 1.0866 1.0058 1.0058 0.9891 0.9891
0.8861 0.5054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77914.51091146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81837485
PAW double counting = 81546.33726280 -81149.58892716
entropy T*S EENTRO = 0.01160826
eigenvalues EBANDS = -5224.58931723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69220059 eV
energy without entropy = -844.70380886 energy(sigma->0) = -844.69607002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.5973087E-03 (-0.2341135E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6554919 magnetization
Broyden mixing:
rms(total) = 0.15473E-02 rms(broyden)= 0.15471E-02
rms(prec ) = 0.19211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
6.9902 3.0513 2.5894 2.3259 0.9854 0.9854 1.1283 1.1283 1.0036 1.0036
0.9537 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77914.85022406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81432039
PAW double counting = 81535.78833741 -81139.03914760
entropy T*S EENTRO = 0.01160812
eigenvalues EBANDS = -5224.24740150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69279790 eV
energy without entropy = -844.70440603 energy(sigma->0) = -844.69666728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.7161681E-03 (-0.5158750E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6558742 magnetization
Broyden mixing:
rms(total) = 0.66595E-03 rms(broyden)= 0.66491E-03
rms(prec ) = 0.82870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8471
7.4550 3.4138 2.6028 2.4413 1.0213 1.0213 1.1901 1.0566 1.0566 1.0208
0.8735 0.8735 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77915.41704919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80932000
PAW double counting = 81531.60260332 -81134.85328214
entropy T*S EENTRO = 0.01160821
eigenvalues EBANDS = -5223.67642360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69351407 eV
energy without entropy = -844.70512228 energy(sigma->0) = -844.69738347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.1261006E-03 (-0.2198105E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6558304 magnetization
Broyden mixing:
rms(total) = 0.58214E-03 rms(broyden)= 0.58153E-03
rms(prec ) = 0.67007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8492
7.7687 3.6983 2.7179 2.4480 1.4045 1.1452 1.1452 0.9540 0.9540 1.0224
1.0224 0.9334 0.9334 0.7955 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77915.50736228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81003048
PAW double counting = 81531.60203545 -81134.85302491
entropy T*S EENTRO = 0.01160834
eigenvalues EBANDS = -5223.58663659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69364017 eV
energy without entropy = -844.70524851 energy(sigma->0) = -844.69750962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6424631E-04 (-0.5350163E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6557987 magnetization
Broyden mixing:
rms(total) = 0.48179E-03 rms(broyden)= 0.48171E-03
rms(prec ) = 0.53227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8687
7.8796 3.9785 2.7817 2.4385 1.9670 0.9945 0.9945 1.1773 1.1773 1.0460
1.0460 0.8673 0.9382 0.9382 0.8370 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77915.51116104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81097212
PAW double counting = 81532.07837935 -81135.32894683
entropy T*S EENTRO = 0.01160838
eigenvalues EBANDS = -5223.58426574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69370442 eV
energy without entropy = -844.70531280 energy(sigma->0) = -844.69757388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3131036E-04 (-0.3418000E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6557780 magnetization
Broyden mixing:
rms(total) = 0.25038E-03 rms(broyden)= 0.25027E-03
rms(prec ) = 0.28078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8786
7.9364 4.3890 2.8357 2.4813 2.0437 1.0092 1.0092 1.1977 1.1977 1.1282
1.1282 0.9529 0.9529 1.0461 0.9702 0.8288 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77915.49751292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81159820
PAW double counting = 81533.43882556 -81136.68908346
entropy T*S EENTRO = 0.01160833
eigenvalues EBANDS = -5223.59888078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69373573 eV
energy without entropy = -844.70534406 energy(sigma->0) = -844.69760517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9666895E-05 (-0.1550533E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6557780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45940.11253835
-Hartree energ DENC = -77915.50263613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81210828
PAW double counting = 81533.55974338 -81136.81005112
entropy T*S EENTRO = 0.01160830
eigenvalues EBANDS = -5223.59422744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.69374539 eV
energy without entropy = -844.70535369 energy(sigma->0) = -844.69761483
--------------------------------------------------------------------------------------------------------
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 -90.2368 2 -90.2655 3 -90.1295 4 -89.9937 5 -90.0070
6 -90.2252 7 -90.4123 8 -90.1367 9 -90.2140 10 -90.2899
11 -89.9710 12 -90.3277 13 -90.2140 14 -90.1689 15 -90.3733
16 -90.2436 17 -90.9902 18 -90.0066 19 -90.2829 20 -90.1945
21 -90.2721 22 -90.1686 23 -90.1438 24 -90.4515 25 -89.9893
26 -90.4590 27 -90.1913 28 -91.0462 29 -90.6251 30 -90.3656
31 -90.9028 32 -75.5000 33 -76.2142 34 -76.1363 35 -75.9869
36 -76.5137 37 -76.0415 38 -76.1315 39 -75.8648 40 -76.0832
41 -76.1901 42 -76.0913 43 -75.7036 44 -76.1417 45 -76.2205
46 -76.1442 47 -76.4959 48 -75.5271 49 -75.9376 50 -76.0918
51 -76.0023 52 -76.4941 53 -76.1429 54 -76.1449 55 -76.1478
56 -76.0735 57 -76.2192 58 -76.0735 59 -76.2549 60 -76.0795
61 -76.0386 62 -76.2747 63 -75.5288 64 -76.3987 65 -76.1181
66 -76.7378 67 -76.5600 68 -76.3283 69 -76.1001 70 -76.4025
71 -76.0930 72 -76.2290 73 -76.0754 74 -76.3800 75 -76.2089
76 -76.5978 77 -76.2349 78 -76.2177 79 -75.5546 80 -76.0189
81 -76.0798 82 -76.3598 83 -76.5540 84 -76.1429 85 -76.1410
86 -76.7581 87 -76.0730 88 -76.4076 89 -76.0603 90 -76.3077
91 -76.1249 92 -75.8353 93 -76.1411 94 -76.7949 95 -75.9368
96 -76.2469 97 -76.1151 98 -76.1779 99 -75.8351 100 -75.0292
101 -75.3200 102 -38.9877 103 -40.7336 104 -39.0269 105 -40.7051
106 -38.9982 107 -40.7693 108 -39.0310 109 -40.7657 110 -40.2703
111 -40.2121 112 -40.3965 113 -40.0509 114 -39.8848 115 -39.3296
116 -40.1131 117 -42.3193
E-fermi : -1.5475 XC(G=0): -6.1430 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.2234 2.00002
280 -1.7177 2.00375
281 2.5410 -0.00000
282 3.0717 -0.00000
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287 4.3990 0.00000
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297 5.3592 0.00000
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299 5.4527 0.00000
300 5.5479 0.00000
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302 5.6998 0.00000
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304 5.8156 0.00000
305 5.8276 0.00000
306 5.9328 0.00000
307 5.9685 0.00000
308 6.0437 0.00000
309 6.0744 0.00000
310 6.1547 0.00000
311 6.1858 0.00000
312 6.2145 0.00000
313 6.2530 0.00000
314 6.2598 0.00000
315 6.3424 0.00000
316 6.3543 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.795 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.795 37.396 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.201 0.012 0.073 -0.082 -0.007 -0.032
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0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.012 -0.007 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.974 0.045 -0.009 -1.964
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.735 0.003
-0.032 0.019 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57410.26859 57509.83128-68980.17605 -25.31456 327.46170 -167.59427
Hartree 67492.58385 67227.53546-56804.58620 17.92720 324.30108 -78.15520
E(xc) -2609.80562 -2607.93473 -2609.33951 0.77546 -0.06665 -0.30674
Local ************************117899.29278 26.00134 -655.31082 207.77480
n-local -805.90729 -797.60650 -784.13371 -10.06746 -2.06195 -3.41003
augment 337.19217 331.14409 328.79492 0.17611 0.31904 2.81299
Kinetic 10553.89107 10458.73902 10422.06792 -1.06257 4.82413 40.83822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3569260 -31.1073846 -44.4826568 8.4355185 -0.5334663 1.9597627
in kB -15.3821473 -22.4048336 -32.0382615 6.0756116 -0.3842247 1.4115027
external PRESSURE = -23.2750808 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
-----------------------------------------------------------------------------------------------
0.436E+01 0.106E+02 0.737E+02 -.392E+01 -.979E+01 -.735E+02 -.447E+00 -.717E+00 -.788E-01 -.103E-03 -.958E-04 -.594E-04
0.226E+01 0.766E+01 0.231E+03 -.241E+01 -.744E+01 -.231E+03 0.741E-01 -.272E+00 -.354E+00 0.888E-05 -.228E-04 0.321E-03
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0.222E+01 -.921E+01 0.508E+03 -.255E+01 0.119E+02 -.509E+03 0.328E+00 -.270E+01 0.142E+01 -.435E-04 -.101E-03 0.552E-03
0.160E+02 -.156E+01 -.763E+02 -.135E+02 0.248E+01 0.769E+02 -.266E+01 -.517E+00 -.104E+01 -.205E-03 -.753E-04 -.138E-03
0.815E+01 0.264E+00 0.375E+03 -.796E+01 -.921E-01 -.375E+03 -.191E+00 -.155E+00 0.246E+00 -.991E-04 -.886E-04 0.722E-03
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-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.501E-04 0.132E-03 -.460E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.108E-04 -.883E-04 0.520E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.712E-04 -.927E-04 -.656E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.240E-04 -.378E-04 0.152E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.739E-04 0.130E-03 -.333E-04
-.295E+02 0.389E+02 -.275E+02 0.351E+02 -.422E+02 0.227E+02 -.549E+01 0.325E+01 0.464E+01 0.110E-03 -.718E-04 0.235E-05
0.454E+02 0.540E+02 -.950E+02 -.512E+02 -.586E+02 0.916E+02 0.576E+01 0.462E+01 0.339E+01 -.143E-04 0.875E-04 0.531E-04
0.484E+02 -.750E+02 -.146E+03 -.534E+02 0.817E+02 0.145E+03 0.505E+01 -.662E+01 0.530E+00 0.327E-04 -.531E-04 0.792E-04
-.254E+02 0.747E+02 -.161E+03 0.277E+02 -.825E+02 0.161E+03 -.229E+01 0.782E+01 -.350E+00 -.704E-04 0.111E-03 0.174E-03
0.262E+02 -.357E+01 -.196E+03 -.304E+02 0.107E+01 0.203E+03 0.413E+01 0.256E+01 -.648E+01 -.718E-05 -.354E-04 0.768E-04
-.804E+02 -.419E+02 -.158E+03 0.865E+02 0.461E+02 0.159E+03 -.669E+01 -.416E+01 -.128E+01 -.905E-05 -.132E-03 0.818E-04
-.201E+02 0.522E+01 -.191E+03 0.253E+02 -.794E+01 0.202E+03 -.380E+01 0.199E+01 -.884E+01 0.693E-04 -.139E-03 0.606E-04
0.443E+02 -.777E+02 -.208E+03 -.494E+02 0.880E+02 0.223E+03 0.297E+01 -.643E+01 -.982E+01 0.190E-04 -.796E-04 0.598E-04
-----------------------------------------------------------------------------------------------
-.927E+02 -.856E+02 0.354E+02 0.846E-12 -.455E-12 -.352E-11 0.927E+02 0.856E+02 -.353E+02 0.151E-02 -.242E-02 0.369E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.009108 0.077551 0.142561
3.59852 1.21201 7.19910 -0.069561 -0.058274 -0.001982
2.95986 0.86697 14.27320 -0.126098 -0.085022 -0.117750
0.93550 3.87752 3.50982 -0.001871 -0.035644 0.036456
0.86725 3.72603 10.84013 -0.144686 0.407889 -0.494687
3.38170 3.61775 5.35951 -0.005761 0.016908 -0.021145
3.33194 3.39738 12.57829 0.069088 0.252420 0.311023
1.21249 6.15458 8.95201 -0.095483 -0.197094 0.255557
3.65594 6.08705 7.18763 -0.018417 0.009331 0.104236
3.13645 5.81733 14.45290 -0.169338 0.395215 0.101486
1.06302 8.73520 3.43736 0.003448 -0.001902 0.030223
0.81718 8.54004 10.86348 0.264032 -0.130190 -0.019629
3.46113 8.49872 5.35635 -0.013013 -0.034635 -0.022190
3.32834 8.19169 12.62540 0.024329 -0.215898 0.059128
6.04509 1.69179 9.06343 0.031997 -0.045695 -0.141180
8.42924 0.96791 7.22369 0.067295 -0.026643 -0.035420
7.92366 1.18712 14.44860 0.105031 0.014442 -0.045709
5.77098 3.59982 3.48316 0.048312 -0.010810 0.056476
5.80366 4.14238 10.80307 -0.166136 0.834243 -0.148208
8.20936 3.39079 5.37960 0.028813 0.036905 -0.019692
8.12681 3.44246 12.56045 -0.093208 0.043323 0.020193
6.11699 6.61877 9.02632 -0.059465 -0.057612 0.173224
8.49158 5.89577 7.15046 0.042302 0.029178 0.079909
7.96460 6.40286 15.27493 -0.646128 -0.307504 0.118647
5.84218 8.47711 3.46119 0.041726 0.001561 0.063657
5.70641 9.01642 10.85556 0.430409 -0.666750 0.660573
8.30775 8.28976 5.30811 -0.000744 0.013955 -0.039103
8.15768 8.34267 12.76721 -0.055770 -0.001992 0.052638
9.40042 3.77861 15.24156 -0.108223 0.064761 0.142463
5.30077 2.09048 15.25535 -0.006078 0.890386 0.595849
5.73061 4.92958 16.76713 1.277616 -0.069783 1.938534
0.65333 0.17188 2.42458 -0.010539 -0.010415 -0.005037
0.74994 0.30361 10.27605 -0.116202 0.022951 -0.102222
2.89341 2.36961 6.29161 0.000729 0.024719 0.005360
2.96819 1.82911 12.94513 -0.006880 0.030249 0.029100
1.46045 2.64167 2.52413 0.007844 0.032653 -0.014255
1.47769 2.71859 9.72552 -0.019052 -0.156848 -0.109644
4.03057 4.79419 6.27937 0.019988 -0.088977 -0.035075
3.46822 4.30186 13.96010 0.072261 0.329742 0.402024
4.48867 3.03385 4.31613 0.036438 -0.019902 -0.020723
4.32554 3.67707 11.26406 -0.481018 -0.664273 1.318140
2.12600 4.26732 4.55778 -0.049653 0.021524 -0.011288
1.89122 3.96046 12.04346 0.042543 0.020593 0.055530
2.56083 0.70821 8.35057 0.040702 -0.004043 -0.044427
1.47440 0.71447 14.92769 -0.060195 -0.032163 -0.022609
0.09234 1.43359 7.87808 -0.040736 0.023107 -0.058017
8.73324 2.24956 15.41416 0.015305 -0.006427 -0.018792
0.45069 5.09392 2.57366 -0.007172 -0.002272 0.001904
0.64666 5.15975 10.10701 -0.228620 0.141385 -0.416016
2.96019 7.25541 6.28748 -0.016751 0.063634 -0.038003
3.66388 6.69538 13.15876 0.012527 0.079114 0.445907
1.57142 7.45479 2.50207 0.004107 -0.011577 -0.009344
1.35941 7.60751 9.65855 -0.025095 0.101573 0.008833
4.06550 9.69238 6.28906 0.021565 -0.044470 -0.008888
3.64129 9.19447 13.86381 -0.002673 0.026784 0.029474
4.59993 7.91068 4.35144 0.027956 0.002298 -0.004872
4.24174 8.50351 11.33393 0.357211 0.155924 -0.385073
2.23129 9.13437 4.50555 -0.035142 0.023114 -0.004916
1.78202 8.44099 12.17433 -0.028155 -0.010732 -0.003613
2.65578 5.64968 8.40041 0.062789 0.022512 -0.090864
0.23574 6.28246 7.66394 -0.020891 0.058699 -0.094318
9.05423 5.28128 15.88528 0.038664 -0.012287 -0.012868
5.39286 9.64919 2.45196 0.008455 -0.015025 -0.013447
5.56414 0.80571 10.34677 0.080661 -0.042304 0.208565
7.92117 1.92295 6.01240 -0.026752 0.038771 0.009896
7.62618 1.95176 13.02251 0.000547 -0.066874 0.042263
6.29447 2.33133 2.54012 -0.013256 0.015524 -0.011070
6.37552 3.18754 9.61375 0.061213 -0.077988 0.139608
8.52188 4.35878 6.64657 -0.006836 -0.104153 -0.066001
8.94189 4.18155 13.72903 0.063230 0.034564 0.024866
9.45771 3.23266 4.35854 0.070578 -0.026385 -0.031115
9.17844 3.20512 11.41567 1.232044 -0.315350 -1.879670
6.93539 3.97313 4.56129 -0.061203 0.016517 -0.017101
6.83942 4.25353 12.05470 -0.048614 0.010846 -0.050400
7.34988 0.97375 8.43341 -0.073348 0.022187 0.043904
6.51103 0.94169 15.25540 -0.074936 -0.044067 0.014189
4.90850 1.83569 7.92020 0.047177 0.009244 0.047974
3.83553 1.44669 15.52653 0.038458 -0.106783 0.021016
5.35614 4.78866 2.48025 -0.007376 0.007622 -0.035033
5.68422 5.66589 10.26642 -0.187076 0.060096 -0.355646
8.00619 6.80270 5.89388 -0.029985 0.051119 -0.027957
8.08135 7.00329 13.72765 0.090271 -0.010288 -0.001482
6.33458 7.19421 2.52223 0.006547 0.008264 -0.011427
6.27448 8.11851 9.63065 -0.012500 0.095602 -0.103007
8.62408 9.22829 6.60010 0.011094 -0.043340 -0.014033
8.63279 9.53136 13.90281 -0.015719 0.109234 0.036720
9.55504 8.15649 4.28762 0.075228 -0.023578 -0.016911
9.08290 8.09782 11.38952 -0.688970 0.279613 1.667946
7.03777 8.88650 4.49301 -0.076139 0.046242 -0.035404
6.71768 8.84530 12.16560 -0.071531 0.029753 -0.051061
7.51958 6.08489 8.43223 -0.007693 -0.012502 -0.041491
6.52569 5.60108 15.38925 -1.155190 0.021922 1.171654
5.02470 6.66391 7.83341 -0.019764 0.017749 -0.080420
3.84863 6.08807 15.97655 2.604378 -5.251295 -8.023012
5.49903 3.29119 16.33097 -0.665351 1.363779 0.080270
5.29318 2.65998 13.70894 -0.123282 -0.034768 -0.068898
8.08967 7.60835 16.37606 0.130369 0.013370 0.059186
1.18122 3.56132 15.75891 -0.016968 0.061403 -0.051483
1.58446 6.31582 14.61764 0.132221 -0.122455 0.142884
6.99733 4.48613 17.87118 -0.428046 0.576163 -0.477305
4.72309 5.88184 18.11674 0.270501 -0.977163 -4.650060
0.96103 1.11568 2.52083 0.002220 -0.015964 -0.007835
1.90207 2.92574 1.70741 0.006749 -0.015762 0.005060
0.89076 5.98822 2.57460 0.008106 0.004543 -0.002257
2.00258 7.70348 1.66802 -0.000787 -0.011135 0.020772
5.72800 0.84158 2.53904 0.005184 -0.011666 -0.023010
6.67070 2.59686 1.68494 0.003171 -0.011134 0.007238
5.73064 5.71084 2.54542 0.014641 0.015152 -0.003095
6.72419 7.44694 1.66909 0.008105 -0.016927 0.014948
5.98645 2.24307 13.15452 0.057779 -0.035463 -0.103421
0.79518 0.15839 14.49658 -0.010135 0.012396 0.007887
7.49160 8.36728 16.28545 -0.032205 0.050969 -0.001054
1.43529 2.61633 15.78668 0.025596 -0.056482 0.006640
1.10754 5.99205 15.40812 -0.091810 0.066706 -0.039620
7.80534 5.02349 18.01161 -0.616399 0.012408 -0.250084
5.09388 5.68523 18.94151 1.415556 -0.732611 2.412189
3.61355 6.56072 16.66995 -2.165376 3.870898 5.736587
-----------------------------------------------------------------------------------
total drift: 0.000007 -0.035935 0.057125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.6937453947 eV
energy without entropy= -844.7053536920 energy(sigma->0) = -844.69761483
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.603 0.918 0.465 1.985
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.941 0.462 2.020
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.993 0.521 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.045
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 1.036 0.562 2.235
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.897 0.438 1.936
29 0.622 0.951 0.469 2.041
30 0.625 0.971 0.492 2.088
31 0.589 0.763 0.314 1.666
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 2.979 0.006 4.220
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 4.233
39 1.233 2.987 0.005 4.226
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 4.250
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 2.960 0.006 4.202
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 1.239 2.978 0.006 4.223
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.999 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.226
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 1.229 2.969 0.004 4.202
83 1.238 2.972 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 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.241 2.934 0.006 4.180
93 1.231 3.007 0.005 4.242
94 1.231 3.028 0.011 4.270
95 1.229 2.962 0.004 4.196
96 1.246 2.981 0.011 4.238
97 1.243 2.957 0.011 4.211
98 1.246 2.956 0.011 4.213
99 1.246 2.955 0.011 4.212
100 1.244 2.922 0.009 4.175
101 1.258 2.887 0.011 4.156
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 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.172 0.007 0.001 0.180
117 0.184 0.010 0.001 0.194
--------------------------------------------------
tot 108.14 238.95 15.90 362.99
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1040.046
User time (sec): 846.638
System time (sec): 193.408
Elapsed time (sec): 1040.019
Maximum memory used (kb): 943072.
Average memory used (kb): N/A
Minor page faults: 285789
Major page faults: 0
Voluntary context switches: 21319