./iterations/neb0_image07_iter42_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 09:41:02
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 0.090 0.610- 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 0.350 0.537- 39 1.63 43 1.64 35 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 0.318 0.596 0.615- 39 1.61 99 1.63 51 1.63 94 1.63
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 0.341 0.841 0.539- 51 1.61 57 1.61 55 1.63 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 0.811 0.123 0.617- 66 1.64 47 1.65 76 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 0.354 0.536- 72 1.58 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 0.811 0.657 0.653- 92 1.64 97 1.65 82 1.67 62 1.69
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 1.67
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.225 0.652- 95 1.62 78 1.63 96 1.66 76 1.69
31 0.593 0.506 0.719- 95 1.65 92 1.66 101 1.67 100 1.70
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 0.304 0.189 0.553- 3 1.64 7 1.66
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 0.355 0.441 0.595- 10 1.61 7 1.63
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 0.407 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 0.97 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 1.67
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 0.689 0.562- 14 1.61 10 1.63
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 0.945 0.592- 3 1.62 14 1.63
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 0.865 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 0.921 0.539 0.679- 29 1.66 24 1.69
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 0.782 0.201 0.556- 21 1.64 17 1.64
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 1.58 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 0.666 0.107 0.653- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 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 0.826 0.718 0.587- 28 1.66 24 1.67
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 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.67
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.586 0.664- 24 1.64 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.611 0.674- 117 0.96 10 1.63
95 0.547 0.352 0.697- 30 1.62 31 1.65
96 0.541 0.276 0.585- 110 0.99 30 1.66
97 0.832 0.782 0.700- 112 0.98 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.162 0.649 0.625- 114 0.98 10 1.63
100 0.718 0.465 0.766- 115 0.97 31 1.70
101 0.489 0.587 0.765- 116 0.96 31 1.67
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 0.613 0.229 0.562- 96 0.99
111 0.082 0.016 0.619- 45 0.97
112 0.769 0.859 0.695- 97 0.98
113 0.147 0.270 0.674- 98 0.98
114 0.111 0.616 0.659- 99 0.98
115 0.796 0.527 0.767- 100 0.97
116 0.524 0.586 0.803- 101 0.96
117 0.374 0.656 0.708- 94 0.96
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
0.303602160 0.089626720 0.609620690
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342409520 0.350302510 0.537274860
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318411900 0.595500950 0.614605830
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341264020 0.841253560 0.539011850
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811326230 0.123414420 0.617278480
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833732580 0.353602060 0.536171760
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811287170 0.657277530 0.653204150
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836173720 0.855419300 0.545268790
0.963441360 0.387538160 0.650824670
0.540013240 0.225202970 0.652232880
0.592510420 0.505602490 0.719103540
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303596960 0.189278020 0.553055280
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355273290 0.441192350 0.595299030
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194102490 0.407135790 0.514028960
0.262802610 0.072679470 0.356440280
0.151376390 0.072778260 0.637172230
0.009476160 0.147120430 0.336272340
0.896169450 0.231391910 0.658344710
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375833370 0.689404120 0.562132220
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373823100 0.945065810 0.591598430
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182765690 0.865364560 0.519795770
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921282640 0.538588030 0.678707110
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782093060 0.200703700 0.556206400
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918162730 0.429336190 0.585979340
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701842160 0.437006200 0.514567430
0.754273190 0.099930330 0.359976310
0.666336300 0.107117610 0.652948890
0.503729170 0.188385610 0.338070050
0.393265040 0.149648740 0.663192230
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826226430 0.717746670 0.586637830
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.882543180 0.978835710 0.594356670
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689141070 0.907350330 0.519452940
0.771688900 0.624455430 0.359925960
0.661484570 0.585979710 0.663799630
0.515654500 0.683876040 0.334365410
0.405196360 0.610600670 0.673936710
0.547077930 0.351585930 0.696994080
0.541422840 0.275759600 0.584523110
0.832209490 0.782406460 0.699890550
0.120157520 0.366911170 0.672726110
0.162111910 0.648563520 0.625303400
0.717990460 0.464641790 0.766272710
0.489409720 0.587280680 0.764938830
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
0.612793150 0.228923720 0.561933460
0.081699360 0.016079800 0.618868030
0.768799500 0.859218410 0.695415350
0.147357530 0.270060490 0.673915430
0.111410300 0.615659970 0.658527690
0.795791810 0.527333170 0.767468130
0.523708030 0.585749370 0.803383240
0.374200560 0.655802380 0.708180350
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
0.30360216 0.08962672 0.60962069
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34240952 0.35030251 0.53727486
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31841190 0.59550095 0.61460583
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34126402 0.84125356 0.53901185
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81132623 0.12341442 0.61727848
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83373258 0.35360206 0.53617176
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81128717 0.65727753 0.65320415
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83617372 0.85541930 0.54526879
0.96344136 0.38753816 0.65082467
0.54001324 0.22520297 0.65223288
0.59251042 0.50560249 0.71910354
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30359696 0.18927802 0.55305528
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35527329 0.44119235 0.59529903
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19410249 0.40713579 0.51402896
0.26280261 0.07267947 0.35644028
0.15137639 0.07277826 0.63717223
0.00947616 0.14712043 0.33627234
0.89616945 0.23139191 0.65834471
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37583337 0.68940412 0.56213222
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37382310 0.94506581 0.59159843
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18276569 0.86536456 0.51979577
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92128264 0.53858803 0.67870711
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78209306 0.20070370 0.55620640
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91816273 0.42933619 0.58597934
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70184216 0.43700620 0.51456743
0.75427319 0.09993033 0.35997631
0.66633630 0.10711761 0.65294889
0.50372917 0.18838561 0.33807005
0.39326504 0.14964874 0.66319223
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82622643 0.71774667 0.58663783
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88254318 0.97883571 0.59435667
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68914107 0.90735033 0.51945294
0.77168890 0.62445543 0.35992596
0.66148457 0.58597971 0.66379963
0.51565450 0.68387604 0.33436541
0.40519636 0.61060067 0.67393671
0.54707793 0.35158593 0.69699408
0.54142284 0.27575960 0.58452311
0.83220949 0.78240646 0.69989055
0.12015752 0.36691117 0.67272611
0.16211191 0.64856352 0.62530340
0.71799046 0.46464179 0.76627271
0.48940972 0.58728068 0.76493883
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
0.61279315 0.22892372 0.56193346
0.08169936 0.01607980 0.61886803
0.76879950 0.85921841 0.69541535
0.14735753 0.27006049 0.67391543
0.11141030 0.61565997 0.65852769
0.79579181 0.52733317 0.76746813
0.52370803 0.58574937 0.80338324
0.37420056 0.65580238 0.70818035
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95839660 0.87335144 14.28199845
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33654793 3.41345975 12.58710349
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.10270745 5.80275182 14.39878871
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32538582 8.19744389 12.62779714
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90582241 1.20258960 14.46140270
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12415705 3.44561163 12.56126042
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90544180 6.40472258 15.30305780
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14794430 8.33547939 12.77438273
9.38808091 3.77629584 15.24731210
5.26206181 2.19444980 15.28030320
5.77361114 4.92675246 16.84692762
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95834593 1.84438560 12.95680212
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46189663 4.29911944 13.94647518
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89139678 3.96726142 12.04250599
2.56083273 0.70821201 8.35056882
1.47505998 0.70917465 14.92746711
0.09233874 1.43358855 7.87808077
8.73256190 2.25475682 15.42348920
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66224062 6.71777435 13.16945377
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64265191 9.20902367 13.85977871
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78092737 8.43238919 12.17760896
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97727285 5.24817411 15.90053299
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62096505 1.95572108 13.03062555
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94687145 4.18358922 13.72813646
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83897460 4.25832825 12.05512109
7.34987933 0.97375311 8.43340980
6.49299413 1.04378827 15.29707765
4.90849823 1.83568967 7.92019695
3.83210039 1.45822521 15.53705534
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05101473 6.99395323 13.74356336
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.59978316 9.53808839 13.92439787
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71521111 8.84151197 12.16957725
7.51958358 6.08489354 8.43223021
6.44571733 5.70997381 15.55128532
5.02470246 6.66390697 7.83340583
3.94836299 5.94988832 15.78877358
5.33090241 3.42596581 16.32895427
5.27579741 2.68708979 13.69402037
8.10931558 7.62401892 16.39681184
1.17085333 3.57529985 15.76041203
1.57967033 6.31981048 14.64940796
6.99632880 4.52761829 17.95199184
4.76896492 5.72265088 17.92074213
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
5.97125255 2.23070598 13.16479728
0.79610471 0.15668672 14.49864217
7.49142834 8.37249914 16.29196829
1.43589893 2.63155583 15.78827504
1.08561761 5.99918776 15.42777599
7.75445005 5.13850316 17.97999776
5.10317863 5.70772930 18.82140546
3.64633000 6.39034825 16.59102262
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4237667E+04 (-0.2386302E+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 = 46024.23581045
-Hartree energ DENC = -76130.81211673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07056532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02192042
eigenvalues EBANDS = -1928.86490541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.66734961 eV
energy without entropy = 4237.68927003 energy(sigma->0) = 4237.67465642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4663088E+04 (-0.4565248E+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 = 46024.23581045
-Hartree energ DENC = -76130.81211673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07056532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01482779
eigenvalues EBANDS = -6591.98979703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.42079380 eV
energy without entropy = -425.43562158 energy(sigma->0) = -425.42573639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171410E+03 (-0.5148813E+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 = 46024.23581045
-Hartree energ DENC = -76130.81211673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07056532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02878163
eigenvalues EBANDS = -7109.14477761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.56182053 eV
energy without entropy = -942.59060216 energy(sigma->0) = -942.57141441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1240479E+02 (-0.1235789E+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 = 46024.23581045
-Hartree energ DENC = -76130.81211673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07056532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03001712
eigenvalues EBANDS = -7121.55080503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.96661246 eV
energy without entropy = -954.99662958 energy(sigma->0) = -954.97661817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4087005E+00 (-0.4081588E+00)
number of electron 560.0000438 magnetization
augmentation part 51.8992851 magnetization
Broyden mixing:
rms(total) = 0.81184E+01 rms(broyden)= 0.81128E+01
rms(prec ) = 0.84305E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -76130.81211673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07056532
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02944627
eigenvalues EBANDS = -7121.95893470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.37531299 eV
energy without entropy = -955.40475926 energy(sigma->0) = -955.38512841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080909E+03 (-0.4707542E+02)
number of electron 560.0000377 magnetization
augmentation part 42.2593241 magnetization
Broyden mixing:
rms(total) = 0.37578E+01 rms(broyden)= 0.37555E+01
rms(prec ) = 0.37909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77448.14740890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91645898
PAW double counting = 45864.40758410 -45467.77711903
entropy T*S EENTRO = 0.02317908
eigenvalues EBANDS = -5756.66013830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.28446263 eV
energy without entropy = -847.30764171 energy(sigma->0) = -847.29218899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4821614E+00 (-0.1451069E+01)
number of electron 560.0000376 magnetization
augmentation part 41.5723729 magnetization
Broyden mixing:
rms(total) = 0.14586E+01 rms(broyden)= 0.14584E+01
rms(prec ) = 0.14871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77665.23608408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.05067686
PAW double counting = 65456.82313656 -65059.88156730
entropy T*S EENTRO = 0.01696321
eigenvalues EBANDS = -5550.52840796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80230127 eV
energy without entropy = -846.81926448 energy(sigma->0) = -846.80795567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3594720E+00 (-0.9531518E-01)
number of electron 560.0000377 magnetization
augmentation part 41.7856646 magnetization
Broyden mixing:
rms(total) = 0.59696E+00 rms(broyden)= 0.59694E+00
rms(prec ) = 0.61504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
1.0867 1.0867 2.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77770.30337936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99743703
PAW double counting = 75405.11800370 -75008.22379713
entropy T*S EENTRO = 0.01422274
eigenvalues EBANDS = -5448.99829769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44282926 eV
energy without entropy = -846.45705200 energy(sigma->0) = -846.44757017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7503164E-01 (-0.4263606E-01)
number of electron 560.0000377 magnetization
augmentation part 41.7113214 magnetization
Broyden mixing:
rms(total) = 0.86838E-01 rms(broyden)= 0.86794E-01
rms(prec ) = 0.99855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
2.5163 1.0382 1.0382 1.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77906.54523820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96127489
PAW double counting = 83306.58852014 -82910.26055091
entropy T*S EENTRO = 0.01330289
eigenvalues EBANDS = -5318.07808786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36779762 eV
energy without entropy = -846.38110051 energy(sigma->0) = -846.37223192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5704277E-02 (-0.6587287E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6696863 magnetization
Broyden mixing:
rms(total) = 0.57157E-01 rms(broyden)= 0.57128E-01
rms(prec ) = 0.68382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.5524 1.7403 1.0337 1.0337 0.6704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77933.95318416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48644068
PAW double counting = 82801.16381777 -82404.79388596
entropy T*S EENTRO = 0.01374383
eigenvalues EBANDS = -5291.23200694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36209334 eV
energy without entropy = -846.37583717 energy(sigma->0) = -846.36667462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7174722E-02 (-0.7032677E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6818142 magnetization
Broyden mixing:
rms(total) = 0.30665E-01 rms(broyden)= 0.30660E-01
rms(prec ) = 0.43071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
2.4938 2.3010 1.0393 1.0393 1.0109 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77950.11388926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63204459
PAW double counting = 82569.60168654 -82173.14015879
entropy T*S EENTRO = 0.01465377
eigenvalues EBANDS = -5275.30223690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35491862 eV
energy without entropy = -846.36957239 energy(sigma->0) = -846.35980321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.6624047E-02 (-0.7305249E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6839948 magnetization
Broyden mixing:
rms(total) = 0.14861E-01 rms(broyden)= 0.14827E-01
rms(prec ) = 0.26361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.7329 2.5224 1.1271 1.1271 0.9339 0.9339 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77972.88001051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77716883
PAW double counting = 82271.60319831 -81875.07180781
entropy T*S EENTRO = 0.01807388
eigenvalues EBANDS = -5252.74789870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34829457 eV
energy without entropy = -846.36636845 energy(sigma->0) = -846.35431920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2851784E-02 (-0.7100624E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6890275 magnetization
Broyden mixing:
rms(total) = 0.30081E-01 rms(broyden)= 0.29958E-01
rms(prec ) = 0.38170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.8847 2.5094 1.1550 1.1550 0.8777 0.9636 0.9636 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77988.58891868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85012118
PAW double counting = 82209.34215898 -81812.77512423
entropy T*S EENTRO = 0.02706899
eigenvalues EBANDS = -5237.15373046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34544279 eV
energy without entropy = -846.37251178 energy(sigma->0) = -846.35446579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1328219E-02 (-0.3129454E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6892526 magnetization
Broyden mixing:
rms(total) = 0.21528E-01 rms(broyden)= 0.21489E-01
rms(prec ) = 0.27829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
3.0010 2.5212 1.1524 1.1524 0.9962 0.9962 0.8459 0.6140 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77987.77682387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85605760
PAW double counting = 82185.04972116 -81788.47540369
entropy T*S EENTRO = 0.02045473
eigenvalues EBANDS = -5237.97375838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34677101 eV
energy without entropy = -846.36722574 energy(sigma->0) = -846.35358925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.9392448E-03 (-0.1475804E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6881573 magnetization
Broyden mixing:
rms(total) = 0.18145E-01 rms(broyden)= 0.18126E-01
rms(prec ) = 0.23627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
3.1350 2.5175 0.7399 1.4330 1.0664 1.0664 1.0672 0.9389 0.7679 0.7679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -77991.59250343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88063532
PAW double counting = 82193.87095633 -81797.29044914
entropy T*S EENTRO = 0.01836518
eigenvalues EBANDS = -5234.18769594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34771025 eV
energy without entropy = -846.36607543 energy(sigma->0) = -846.35383198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.4648227E-02 (-0.3338068E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6853362 magnetization
Broyden mixing:
rms(total) = 0.11892E-01 rms(broyden)= 0.11845E-01
rms(prec ) = 0.15142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
3.8844 2.5493 2.5493 0.7759 1.0449 1.0449 1.0725 1.0725 0.8009 0.8009
0.8086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -78002.95404134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92577861
PAW double counting = 82314.82929228 -81918.24361565
entropy T*S EENTRO = 0.01449862
eigenvalues EBANDS = -5222.87725244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35235848 eV
energy without entropy = -846.36685710 energy(sigma->0) = -846.35719135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.5450374E-02 (-0.3253429E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6833601 magnetization
Broyden mixing:
rms(total) = 0.16700E-01 rms(broyden)= 0.16690E-01
rms(prec ) = 0.18256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
4.2446 2.6547 2.5044 0.7862 1.1221 1.1221 1.0963 1.0963 0.9160 0.8082
0.8082 0.5384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -78011.73660537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94934534
PAW double counting = 82386.87763903 -81990.29633435
entropy T*S EENTRO = 0.01273213
eigenvalues EBANDS = -5214.11756707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35780885 eV
energy without entropy = -846.37054098 energy(sigma->0) = -846.36205290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.2420658E-02 (-0.1503524E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6832477 magnetization
Broyden mixing:
rms(total) = 0.18637E-01 rms(broyden)= 0.18634E-01
rms(prec ) = 0.20398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
4.3038 2.6513 2.5331 0.7923 1.1053 1.1053 1.0948 1.0948 0.9035 0.7867
0.7867 0.7854 0.7854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -78012.29749275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94682201
PAW double counting = 82370.20847516 -81973.63008017
entropy T*S EENTRO = 0.01202025
eigenvalues EBANDS = -5213.55295545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36022951 eV
energy without entropy = -846.37224977 energy(sigma->0) = -846.36423626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1490470E-02 (-0.1006073E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6834083 magnetization
Broyden mixing:
rms(total) = 0.23699E-01 rms(broyden)= 0.23698E-01
rms(prec ) = 0.25839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
4.3427 2.6569 2.5265 0.7791 0.8812 0.8812 1.0672 1.0672 1.0932 1.0932
0.9082 0.7751 0.7751 0.5295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -78011.67558632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94645895
PAW double counting = 82371.77532332 -81975.19667838
entropy T*S EENTRO = 0.01175933
eigenvalues EBANDS = -5214.17597832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36171998 eV
energy without entropy = -846.37347931 energy(sigma->0) = -846.36563976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.4382802E-03 (-0.4358321E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6834061 magnetization
Broyden mixing:
rms(total) = 0.24161E-01 rms(broyden)= 0.24161E-01
rms(prec ) = 0.26109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
4.3371 2.6414 2.5200 1.0615 1.0615 1.0894 1.0894 0.8661 0.8661 0.8909
0.7861 0.7861 0.7638 0.6604 0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -78012.14498067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94687734
PAW double counting = 82372.02645338 -81975.44810062
entropy T*S EENTRO = 0.01184050
eigenvalues EBANDS = -5213.70635307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36128170 eV
energy without entropy = -846.37312221 energy(sigma->0) = -846.36522854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.5827748E-04 (-0.2735810E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6833365 magnetization
Broyden mixing:
rms(total) = 0.23756E-01 rms(broyden)= 0.23756E-01
rms(prec ) = 0.25685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
4.5932 2.6071 2.5794 0.7928 0.9462 0.9462 1.0535 1.0535 1.0881 1.0881
0.8208 0.8208 0.8118 0.5751 0.5751 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -78012.14705939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94684921
PAW double counting = 82372.38383797 -81975.80561327
entropy T*S EENTRO = 0.01183512
eigenvalues EBANDS = -5213.70417106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36133998 eV
energy without entropy = -846.37317510 energy(sigma->0) = -846.36528502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1000633E-02 (-0.1556559E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6833810 magnetization
Broyden mixing:
rms(total) = 0.26659E-01 rms(broyden)= 0.26658E-01
rms(prec ) = 0.28759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
4.6347 2.6461 2.5376 1.2650 0.8041 0.6547 0.6547 0.9176 0.9176 1.0715
1.0715 1.0908 1.0908 0.8418 0.8418 0.7667 0.5848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -78012.18035552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94588377
PAW double counting = 82377.26647390 -81980.68722675
entropy T*S EENTRO = 0.01173635
eigenvalues EBANDS = -5213.67183380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36234061 eV
energy without entropy = -846.37407696 energy(sigma->0) = -846.36625273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4215311E-05 (-0.7401663E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6833810 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46024.23581045
-Hartree energ DENC = -78012.17996750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94588149
PAW double counting = 82377.27078090 -81980.69153259
entropy T*S EENTRO = 0.01173629
eigenvalues EBANDS = -5213.67222485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36234483 eV
energy without entropy = -846.37408111 energy(sigma->0) = -846.36625692
--------------------------------------------------------------------------------------------------------
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 -90.2073 2 -90.2509 3 -90.0098 4 -90.0106 5 -89.9471
6 -90.2272 7 -90.2074 8 -90.1088 9 -90.1988 10 -89.7432
11 -89.9891 12 -90.3036 13 -90.2167 14 -90.0551 15 -90.3434
16 -90.2312 17 -90.9240 18 -90.0245 19 -90.2277 20 -90.1978
21 -90.2397 22 -90.1384 23 -90.1316 24 -90.4775 25 -90.0081
26 -90.4188 27 -90.1958 28 -91.1012 29 -90.5276 30 -90.3992
31 -90.0882 32 -75.5227 33 -76.1900 34 -76.1308 35 -75.8463
36 -76.5316 37 -76.0021 38 -76.1261 39 -75.7193 40 -76.0936
41 -76.0915 42 -76.1003 43 -75.6354 44 -76.1187 45 -76.1617
46 -76.1267 47 -76.4513 48 -75.5482 49 -75.9108 50 -76.0869
51 -75.9150 52 -76.5135 53 -76.1180 54 -76.1401 55 -76.0370
56 -76.0850 57 -76.1356 58 -76.0837 59 -76.2053 60 -76.0565
61 -76.0248 62 -76.2608 63 -75.5516 64 -76.3627 65 -76.1158
66 -76.6986 67 -76.5789 68 -76.2932 69 -76.0956 70 -76.3385
71 -76.1039 72 -76.1807 73 -76.0856 74 -76.3533 75 -76.1890
76 -76.4193 77 -76.2144 78 -76.0893 79 -75.5767 80 -75.9775
81 -76.0786 82 -76.3743 83 -76.5751 84 -76.1128 85 -76.1374
86 -76.7035 87 -76.0863 88 -76.3974 89 -76.0721 90 -76.2849
91 -76.1053 92 -75.8053 93 -76.1211 94 -76.0578 95 -76.0202
96 -76.2180 97 -76.0179 98 -76.1230 99 -75.8188 100 -75.0616
101 -75.8551 102 -39.0130 103 -40.7592 104 -39.0519 105 -40.7328
106 -39.0244 107 -40.7958 108 -39.0581 109 -40.7950 110 -40.1652
111 -40.1947 112 -40.2739 113 -39.9929 114 -39.9342 115 -39.4955
116 -40.1936 117 -40.1549
E-fermi : -1.7591 XC(G=0): -6.1801 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.0173 2.00000
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265 -2.8413 2.00000
266 -2.8021 2.00000
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270 -2.7072 2.00000
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276 -2.5434 2.00000
277 -2.4932 2.00000
278 -2.4827 2.00000
279 -2.3279 2.00044
280 -1.9294 2.00403
281 2.7187 -0.00000
282 3.0510 -0.00000
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284 4.1120 0.00000
285 4.3200 0.00000
286 4.3441 0.00000
287 4.4934 0.00000
288 4.6327 0.00000
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290 4.8458 0.00000
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292 5.0351 0.00000
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295 5.2331 0.00000
296 5.3279 0.00000
297 5.3669 0.00000
298 5.3751 0.00000
299 5.5467 0.00000
300 5.5596 0.00000
301 5.6224 0.00000
302 5.6841 0.00000
303 5.7980 0.00000
304 5.8334 0.00000
305 5.8569 0.00000
306 5.9321 0.00000
307 6.0176 0.00000
308 6.0762 0.00000
309 6.1393 0.00000
310 6.1497 0.00000
311 6.1973 0.00000
312 6.2172 0.00000
313 6.3185 0.00000
314 6.3382 0.00000
315 6.3679 0.00000
316 6.3955 0.00000
317 6.4334 0.00000
318 6.4764 0.00000
319 6.5101 0.00000
320 6.5160 0.00000
321 6.5599 0.00000
322 6.5795 0.00000
323 6.6143 0.00000
324 6.6285 0.00000
325 6.6783 0.00000
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333 6.9232 0.00000
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335 6.9767 0.00000
336 7.0102 0.00000
337 7.0443 0.00000
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339 7.1164 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
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-0.004 -0.005 7.985 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.199 0.010 0.072 -0.081 -0.006 -0.032
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0.199 -0.117 5.978 0.058 -0.117 -1.968 -0.015 0.045
0.010 -0.005 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.072 -0.041 -0.117 0.020 5.973 0.045 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.735 0.003
-0.032 0.018 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 57463.68304 57421.12271-68860.75856 -9.73092 306.52669 -143.95103
Hartree 67562.01699 67189.21098-56725.51748 24.12725 301.93638 -32.67404
E(xc) -2611.10425 -2609.38017 -2610.74708 0.78551 -0.16996 -0.31962
Local ************************117698.37143 8.89212 -611.60323 133.39606
n-local -804.06008 -795.51963 -780.19308 -9.52674 -0.69254 -4.61501
augment 337.22823 331.37342 328.82077 -0.30387 0.34645 3.12035
Kinetic 10559.81090 10466.53478 10424.85059 -6.42074 4.62948 46.96176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1839617 -25.7797604 -41.5762217 7.8226139 0.9732747 1.9184665
in kB -11.6563631 -18.5676568 -29.9449260 5.6341722 0.7009930 1.3817595
external PRESSURE = -20.0563153 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
-----------------------------------------------------------------------------------------------
0.462E+01 0.109E+02 0.733E+02 -.416E+01 -.100E+02 -.731E+02 -.451E+00 -.733E+00 -.864E-01 -.323E-02 -.116E-01 -.280E-01
0.228E+01 0.773E+01 0.231E+03 -.243E+01 -.752E+01 -.231E+03 0.733E-01 -.273E+00 -.371E+00 0.672E-03 -.174E-02 -.194E-01
0.393E+02 0.562E+02 -.455E+03 -.393E+02 -.572E+02 0.456E+03 0.171E-01 0.116E+01 -.514E+00 0.150E-01 -.504E-01 0.142E+00
0.220E+01 -.922E+01 0.508E+03 -.253E+01 0.119E+02 -.509E+03 0.326E+00 -.269E+01 0.141E+01 0.225E-02 -.723E-03 -.399E-01
0.171E+02 -.501E+00 -.759E+02 -.145E+02 0.151E+01 0.766E+02 -.268E+01 -.577E+00 -.107E+01 -.567E-01 -.153E-01 -.596E-01
0.816E+01 0.284E+00 0.375E+03 -.797E+01 -.115E+00 -.375E+03 -.191E+00 -.155E+00 0.229E+00 0.129E-02 0.145E-02 -.236E-01
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0.209E-01 0.137E+00 0.750E+02 -.130E+00 -.329E+00 -.747E+02 0.266E-02 -.409E-01 -.187E-01 0.994E-02 0.204E-01 -.354E-01
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0.298E+02 -.570E+02 -.442E+03 -.305E+02 0.572E+02 0.443E+03 0.825E+00 -.622E-01 -.646E+00 0.246E-01 0.983E-02 0.901E-01
0.299E+01 -.144E+02 0.509E+03 -.323E+01 0.170E+02 -.511E+03 0.242E+00 -.262E+01 0.155E+01 0.441E-02 -.463E-02 -.425E-01
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0.663E+01 -.219E+01 0.374E+03 -.656E+01 0.218E+01 -.374E+03 -.788E-01 -.297E-01 0.312E+00 0.701E-03 -.114E-02 -.226E-01
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0.806E+02 0.905E+02 -.859E+03 -.839E+02 -.743E+02 0.889E+03 0.320E+01 -.162E+02 -.305E+02 -.304E-01 -.205E-01 0.140E+00
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0.893E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.114E-02 -.280E-02 -.713E-01
0.733E+02 -.446E+02 -.683E+02 -.888E+02 0.537E+02 0.777E+02 0.152E+02 -.898E+01 -.980E+01 -.316E-01 0.319E-01 -.464E-01
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0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.225E+01 0.232E+02 0.231E+01 -.817E-03 0.255E-02 -.438E-01
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-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.510E-03 -.935E-03 -.124E-01
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.700E-03 -.115E-02 -.131E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.598E-03 -.938E-03 -.116E-01
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.621E-03 -.379E-03 -.132E-01
-.301E+02 0.427E+02 -.297E+02 0.353E+02 -.461E+02 0.254E+02 -.538E+01 0.348E+01 0.435E+01 0.200E-01 -.249E-02 0.509E-02
0.467E+02 0.545E+02 -.943E+02 -.526E+02 -.592E+02 0.909E+02 0.585E+01 0.466E+01 0.342E+01 -.137E-01 -.114E-01 0.111E-01
0.488E+02 -.753E+02 -.144E+03 -.537E+02 0.816E+02 0.143E+03 0.506E+01 -.636E+01 0.642E+00 0.433E-03 -.125E-01 0.201E-01
-.251E+02 0.750E+02 -.160E+03 0.275E+02 -.827E+02 0.161E+03 -.237E+01 0.775E+01 -.347E+00 -.373E-02 0.964E-02 0.257E-01
0.289E+02 -.431E+01 -.197E+03 -.332E+02 0.177E+01 0.203E+03 0.431E+01 0.254E+01 -.646E+01 -.188E-02 -.282E-02 0.182E-01
-.795E+02 -.496E+02 -.152E+03 0.861E+02 0.546E+02 0.152E+03 -.649E+01 -.497E+01 -.384E+00 -.123E+00 -.970E-01 0.553E-02
-.113E+02 -.148E+02 -.198E+03 0.145E+02 0.146E+02 0.206E+03 -.285E+01 0.339E-01 -.819E+01 0.193E-01 -.207E-01 -.402E-01
0.493E+02 -.679E+02 -.203E+03 -.520E+02 0.720E+02 0.211E+03 0.244E+01 -.383E+01 -.734E+01 0.180E-01 -.164E-01 0.234E-01
-----------------------------------------------------------------------------------------------
-.991E+02 -.784E+02 0.554E+02 0.412E-12 -.114E-12 0.284E-12 0.988E+02 0.787E+02 -.571E+02 0.323E+00 -.195E+00 0.179E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.002716 0.101252 0.169457
3.59852 1.21201 7.19910 -0.069278 -0.056304 0.031278
2.95840 0.87335 14.28200 0.076495 0.104981 -0.265634
0.93550 3.87752 3.50982 -0.001521 -0.036698 0.059563
0.86725 3.72603 10.84013 -0.080286 0.413936 -0.408864
3.38170 3.61775 5.35951 -0.005165 0.016221 0.010040
3.33655 3.41346 12.58710 -0.073341 -0.365956 -0.184952
1.21249 6.15458 8.95201 -0.096854 -0.212795 0.287613
3.65594 6.08705 7.18763 -0.017498 0.008663 0.136962
3.10271 5.80275 14.39879 0.111910 0.153422 0.119749
1.06302 8.73520 3.43736 0.003097 -0.000998 0.053335
0.81718 8.54004 10.86348 0.335537 -0.134894 0.059560
3.46113 8.49872 5.35635 -0.012830 -0.036049 0.008961
3.32539 8.19744 12.62780 0.165238 0.061241 0.013140
6.04509 1.69179 9.06343 0.025873 -0.036215 -0.111519
8.42924 0.96791 7.22369 0.069579 -0.022353 -0.005920
7.90582 1.20259 14.46140 -0.101487 0.056497 0.149928
5.77098 3.59982 3.48316 0.047942 -0.012965 0.082253
5.80366 4.14238 10.80307 -0.258387 0.817944 -0.130556
8.20936 3.39079 5.37960 0.029074 0.034506 0.009737
8.12416 3.44561 12.56126 0.059380 -0.010135 -0.002028
6.11699 6.61877 9.02632 -0.069879 -0.064810 0.204915
8.49158 5.89577 7.15046 0.045717 0.031245 0.109377
7.90544 6.40472 15.30306 -0.095866 0.035243 0.302082
5.84218 8.47711 3.46119 0.040714 0.002049 0.089527
5.70641 9.01642 10.85556 0.361559 -0.688552 0.704351
8.30775 8.28976 5.30811 -0.000679 0.009924 -0.010037
8.14794 8.33548 12.77438 0.013813 0.079942 0.163571
9.38808 3.77630 15.24731 -0.068596 0.081357 0.004538
5.26206 2.19445 15.28030 0.041709 0.181355 0.130469
5.77361 4.92675 16.84693 0.637475 -0.359402 0.463144
0.65333 0.17188 2.42458 -0.011354 -0.008683 -0.011879
0.74994 0.30361 10.27605 -0.115435 0.002254 -0.093700
2.89341 2.36961 6.29161 0.000379 0.031195 -0.010002
2.95835 1.84439 12.95680 -0.001834 -0.037292 0.064093
1.46045 2.64167 2.52413 0.008073 0.027054 -0.019032
1.47769 2.71859 9.72552 -0.027505 -0.170015 -0.123261
4.03057 4.79419 6.27937 0.018971 -0.096644 -0.050220
3.46190 4.29912 13.94648 -0.070909 -0.046238 -0.002810
4.48867 3.03385 4.31613 0.042584 -0.020609 -0.034564
4.32554 3.67707 11.26406 -0.438809 -0.612700 1.250519
2.12600 4.26732 4.55778 -0.056555 0.022343 -0.024241
1.89140 3.96726 12.04251 -0.004424 0.026498 -0.052390
2.56083 0.70821 8.35057 0.044301 -0.006262 -0.059491
1.47506 0.70917 14.92747 -0.119243 0.038328 0.119379
0.09234 1.43359 7.87808 -0.050302 0.017922 -0.071245
8.73256 2.25476 15.42349 0.049620 -0.073124 -0.018691
0.45069 5.09392 2.57366 -0.008410 0.000607 -0.006115
0.64666 5.15975 10.10701 -0.237874 0.166166 -0.456195
2.96019 7.25541 6.28748 -0.017074 0.071244 -0.053673
3.66224 6.71777 13.16945 -0.088861 -0.037094 -0.152433
1.57142 7.45479 2.50207 0.004657 -0.017604 -0.014704
1.35941 7.60751 9.65855 -0.034275 0.104515 0.000437
4.06550 9.69238 6.28906 0.021101 -0.052575 -0.024107
3.64265 9.20902 13.85978 0.008559 -0.034325 -0.019120
4.59993 7.91068 4.35144 0.034512 0.001907 -0.019038
4.24174 8.50351 11.33393 0.347007 0.175947 -0.374826
2.23129 9.13437 4.50555 -0.042154 0.023728 -0.018363
1.78093 8.43239 12.17761 -0.216910 0.065945 -0.122919
2.65578 5.64968 8.40041 0.065303 0.026145 -0.105951
0.23574 6.28246 7.66394 -0.029315 0.058802 -0.107732
8.97727 5.24817 15.90053 0.040314 0.232360 -0.033585
5.39286 9.64919 2.45196 0.006732 -0.013593 -0.024235
5.56414 0.80571 10.34677 0.102054 -0.044098 0.204726
7.92117 1.92295 6.01240 -0.027724 0.044646 -0.003811
7.62097 1.95572 13.03063 -0.032210 0.057583 -0.068346
6.29447 2.33133 2.54012 -0.013228 0.010065 -0.016352
6.37552 3.18754 9.61375 0.075390 -0.083640 0.134590
8.52188 4.35878 6.64657 -0.008343 -0.110489 -0.080356
8.94687 4.18359 13.72814 0.005152 -0.014184 -0.004114
9.45771 3.23266 4.35854 0.076101 -0.025821 -0.043632
9.17844 3.20512 11.41567 1.133608 -0.321220 -1.808403
6.93539 3.97313 4.56129 -0.067453 0.017069 -0.029506
6.83897 4.25833 12.05512 -0.023511 0.027317 -0.049276
7.34988 0.97375 8.43341 -0.065155 0.018306 0.028344
6.49299 1.04379 15.29708 -0.165461 0.082941 -0.014303
4.90850 1.83569 7.92020 0.041942 0.005657 0.033186
3.83210 1.45823 15.53706 0.049572 0.070935 -0.024812
5.35614 4.78866 2.48025 -0.009533 0.011027 -0.045646
5.68422 5.66589 10.26642 -0.174900 0.081980 -0.380860
8.00619 6.80270 5.89388 -0.030818 0.057891 -0.042000
8.05101 6.99395 13.74356 -0.026900 -0.020864 0.128821
6.33458 7.19421 2.52223 0.006531 0.002180 -0.017981
6.27448 8.11851 9.63065 0.001412 0.097531 -0.107493
8.62408 9.22829 6.60010 0.009972 -0.050480 -0.027933
8.59978 9.53809 13.92440 -0.035507 -0.126049 -0.047048
9.55504 8.15649 4.28762 0.080826 -0.022445 -0.029374
9.08290 8.09782 11.38952 -0.858203 0.260809 1.916618
7.03777 8.88650 4.49301 -0.082185 0.046697 -0.048066
6.71521 8.84151 12.16958 -0.154637 0.050725 -0.152423
7.51958 6.08489 8.43223 0.001051 -0.013592 -0.057245
6.44572 5.70997 15.55129 0.252552 0.183824 -0.207992
5.02470 6.66391 7.83341 -0.025334 0.017491 -0.095424
3.94836 5.94989 15.78877 0.086607 -0.264688 -0.576491
5.33090 3.42597 16.32895 0.040545 -0.226919 -0.122438
5.27580 2.68709 13.69402 0.063754 -0.050425 0.205138
8.10932 7.62402 16.39681 0.007085 0.069265 -0.188555
1.17085 3.57530 15.76041 0.037674 0.035101 -0.015925
1.57967 6.31981 14.64941 -0.243134 0.050613 -0.038378
6.99633 4.52762 17.95199 -0.099643 0.104509 -0.395762
4.76896 5.72265 17.92074 -0.324558 0.027843 -0.343598
0.96103 1.11568 2.52083 0.002209 -0.015999 -0.006610
1.90207 2.92574 1.70741 0.008313 -0.015413 0.002415
0.89076 5.98822 2.57460 0.007867 0.003961 -0.000297
2.00258 7.70348 1.66802 0.000481 -0.009779 0.019059
5.72800 0.84158 2.53904 0.005579 -0.010967 -0.021246
6.67070 2.59686 1.68494 0.005837 -0.010697 0.004579
5.73064 5.71084 2.54542 0.015172 0.015118 -0.000343
6.72419 7.44694 1.66909 0.011240 -0.015752 0.013870
5.97125 2.23071 13.16480 -0.087374 0.061480 0.045064
0.79610 0.15669 14.49864 -0.079536 -0.052133 -0.032508
7.49143 8.37250 16.29197 0.140813 -0.084596 0.084596
1.43590 2.63156 15.78828 0.008122 0.035606 0.006533
1.08562 5.99919 15.42778 0.022944 -0.000860 -0.034057
7.75445 5.13850 17.98000 0.004625 -0.079010 -0.026117
5.10318 5.70773 18.82141 0.357759 -0.135518 0.474766
3.64633 6.39035 16.59102 -0.264472 0.239608 0.328473
-----------------------------------------------------------------------------------
total drift: 0.019984 0.009467 0.049601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3623448271 eV
energy without entropy= -846.3740811124 energy(sigma->0) = -846.36625692
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.989 0.506 2.126
4 0.627 0.983 0.503 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.475 2.011
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.111
10 0.631 0.996 0.512 2.140
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.627 0.998 0.528 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 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 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.926 0.452 1.995
25 0.629 0.983 0.500 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.428 1.912
29 0.623 0.960 0.478 2.061
30 0.620 0.956 0.478 2.055
31 0.607 0.911 0.443 1.962
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 2.983 0.006 4.224
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.238 3.005 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.010 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.239 2.976 0.010 4.225
46 1.230 3.005 0.005 4.240
47 1.237 2.964 0.006 4.206
48 1.239 2.972 0.009 4.220
49 1.232 3.002 0.005 4.239
50 1.235 2.988 0.006 4.228
51 1.238 2.994 0.006 4.238
52 1.238 2.971 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
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 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.220
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.949 0.006 4.195
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.223
79 1.239 2.973 0.009 4.220
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.961 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.956 0.006 4.199
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 1.239 2.972 0.006 4.217
93 1.231 3.007 0.005 4.243
94 1.239 2.996 0.010 4.244
95 1.227 2.992 0.004 4.223
96 1.246 2.976 0.010 4.233
97 1.245 2.946 0.011 4.202
98 1.245 2.957 0.011 4.213
99 1.242 2.965 0.010 4.218
100 1.244 2.928 0.010 4.182
101 1.246 2.955 0.011 4.212
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 0.147 0.006 0.000 0.153
111 0.149 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.158 0.006 0.000 0.164
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 239.27 16.08 363.46
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1015.600
User time (sec): 836.738
System time (sec): 178.862
Elapsed time (sec): 1016.001
Maximum memory used (kb): 942920.
Average memory used (kb): N/A
Minor page faults: 310747
Major page faults: 0
Voluntary context switches: 20950