./iterations/neb0_image08_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 22:33:01
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 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 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 43 1.64 35 1.65 39 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.321 0.598 0.617- 39 1.63 99 1.64 51 1.65 94 1.66
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 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 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 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 0.833 0.353 0.536- 72 1.57 74 1.60 70 1.60 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 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 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.545 0.215 0.652- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.600 0.500 0.720- 101 1.70 95 1.70 92 1.72 100 1.73
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 10 1.63 7 1.65
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.687 0.561- 14 1.62 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.932 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.60 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.719 0.586- 28 1.65 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.572 0.660- 24 1.65 31 1.72
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.395 0.625 0.679- 117 0.87 10 1.66
95 0.565 0.336 0.699- 30 1.62 31 1.70
96 0.544 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.98 10 1.64
100 0.738 0.446 0.761- 115 0.97 31 1.73
101 0.508 0.586 0.770- 116 0.94 31 1.70
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.232 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.815 0.508 0.768- 100 0.97
116 0.537 0.570 0.808- 101 0.94
117 0.371 0.679 0.707- 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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304035990 0.089251600 0.609336060
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341123650 0.349561390 0.537116460
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320794990 0.598245780 0.616660330
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340526270 0.840941100 0.538888100
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812830750 0.121971060 0.616699190
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832874830 0.353494080 0.536207640
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816668190 0.657086220 0.652449700
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.836033620 0.856356630 0.545110060
0.964488000 0.388317960 0.650522040
0.544535860 0.215330310 0.652207550
0.600283410 0.499578820 0.720010300
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306059290 0.188096620 0.552702690
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354939110 0.442315020 0.596000830
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192882920 0.406220050 0.514271660
0.261885800 0.073200270 0.356510000
0.151133100 0.074434200 0.637018940
0.008559350 0.147641230 0.336342060
0.896057150 0.231207030 0.657762780
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375260860 0.687163590 0.561047430
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372763690 0.943287380 0.591938350
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181859170 0.867107430 0.519696990
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.931980490 0.543915530 0.677553350
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781928390 0.200242040 0.555790010
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916044070 0.429673970 0.586130890
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700877850 0.436846200 0.514587870
0.753356380 0.100451130 0.360046030
0.668194150 0.096072830 0.651303080
0.502812360 0.188906410 0.338139770
0.394039500 0.147898710 0.663014840
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826717380 0.718999260 0.586284340
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885679620 0.978317650 0.593374870
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688416780 0.908253360 0.519332060
0.770772090 0.624976230 0.359995680
0.670961770 0.572427300 0.660073610
0.514737690 0.684396840 0.334435130
0.395377570 0.624662360 0.679295010
0.564900510 0.336364780 0.698963280
0.544040600 0.275142780 0.586370440
0.830871060 0.781676820 0.699192950
0.121170400 0.365140530 0.672301850
0.161257470 0.649331420 0.622787370
0.738100530 0.445956550 0.761006510
0.507787520 0.586409600 0.769739780
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.614125770 0.231634510 0.562358810
0.081491900 0.017333380 0.618585750
0.769425990 0.859543250 0.695303290
0.146560360 0.267891870 0.673248610
0.110328620 0.616119200 0.656031940
0.815117700 0.507788920 0.767547040
0.536682870 0.570493780 0.807588950
0.371170240 0.678562680 0.707023360
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30403599 0.08925160 0.60933606
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34112365 0.34956139 0.53711646
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32079499 0.59824578 0.61666033
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34052627 0.84094110 0.53888810
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81283075 0.12197106 0.61669919
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83287483 0.35349408 0.53620764
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81666819 0.65708622 0.65244970
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83603362 0.85635663 0.54511006
0.96448800 0.38831796 0.65052204
0.54453586 0.21533031 0.65220755
0.60028341 0.49957882 0.72001030
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30605929 0.18809662 0.55270269
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35493911 0.44231502 0.59600083
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19288292 0.40622005 0.51427166
0.26188580 0.07320027 0.35651000
0.15113310 0.07443420 0.63701894
0.00855935 0.14764123 0.33634206
0.89605715 0.23120703 0.65776278
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37526086 0.68716359 0.56104743
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37276369 0.94328738 0.59193835
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18185917 0.86710743 0.51969699
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93198049 0.54391553 0.67755335
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78192839 0.20024204 0.55579001
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91604407 0.42967397 0.58613089
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70087785 0.43684620 0.51458787
0.75335638 0.10045113 0.36004603
0.66819415 0.09607283 0.65130308
0.50281236 0.18890641 0.33813977
0.39403950 0.14789871 0.66301484
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82671738 0.71899926 0.58628434
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88567962 0.97831765 0.59337487
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68841678 0.90825336 0.51933206
0.77077209 0.62497623 0.35999568
0.67096177 0.57242730 0.66007361
0.51473769 0.68439684 0.33443513
0.39537757 0.62466236 0.67929501
0.56490051 0.33636478 0.69896328
0.54404060 0.27514278 0.58637044
0.83087106 0.78167682 0.69919295
0.12117040 0.36514053 0.67230185
0.16125747 0.64933142 0.62278737
0.73810053 0.44595655 0.76100651
0.50778752 0.58640960 0.76973978
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61412577 0.23163451 0.56235881
0.08149190 0.01733338 0.61858575
0.76942599 0.85954325 0.69530329
0.14656036 0.26789187 0.67324861
0.11032862 0.61611920 0.65603194
0.81511770 0.50778892 0.76754704
0.53668287 0.57049378 0.80758895
0.37117024 0.67856268 0.70702336
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96262398 0.86969615 14.27533023
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32401801 3.40623804 12.58339255
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.12592904 5.82949832 14.44692088
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31819694 8.19439918 12.62489796
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92048293 1.18852504 14.44783128
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11579886 3.44455943 12.56210100
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95787618 6.40285840 15.28538279
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14657912 8.34461304 12.77066405
9.39827971 3.78389446 15.24022219
5.30613167 2.09824745 15.27970977
5.84935364 4.86805589 16.86817091
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98233966 1.83287366 12.94854176
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45864027 4.31005910 13.96291672
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87951290 3.95833816 12.04819188
2.55189904 0.71328685 8.35220220
1.47268929 0.72531066 14.92387588
0.08340505 1.43866339 7.87971415
8.73146761 2.25295529 15.40985593
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65666190 6.69594191 13.14403965
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63232868 9.19169408 13.86774224
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77209395 8.44937227 12.17529478
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08151613 5.30008698 15.87350307
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61936045 1.95122252 13.02087050
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92622655 4.18688066 13.73168693
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82957805 4.25676916 12.05559995
7.34094564 0.97882796 8.43504318
6.51109762 0.93616440 15.25852014
4.89956454 1.84076451 7.92183033
3.83964698 1.44117236 15.53289951
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05579870 7.00615887 13.73528191
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63034563 9.53304024 13.90139657
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70815340 8.85031138 12.16674532
7.51064989 6.08996838 8.43386359
6.53806619 5.57791479 15.46399331
5.01576877 6.66898182 7.83503921
3.85268556 6.08690993 15.91430612
5.50457134 3.27764605 16.37508806
5.30130570 2.68107929 13.73729903
8.09627349 7.61690907 16.38046869
1.18072315 3.55804617 15.75047261
1.57134439 6.32729314 14.59046321
7.19228776 4.34554333 17.82861699
4.94804409 5.71416279 18.03321725
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.98423802 2.25712079 13.17476225
0.79408315 0.16890200 14.49202900
7.49753306 8.37566448 16.28934298
1.42813105 2.61042411 15.77265300
1.07507738 6.00366264 15.36930636
7.94276771 4.94805773 17.98184644
5.22960962 5.55907395 18.91993549
3.61680159 6.61213189 16.56391703
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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 1347
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) : 0.4232757E+04 (-0.2385923E+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 = 46035.91423839
-Hartree energ DENC = -76147.66730141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59521446
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02351702
eigenvalues EBANDS = -1928.16859753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.75698733 eV
energy without entropy = 4232.73347031 energy(sigma->0) = 4232.74914832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4658551E+04 (-0.4559465E+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 = 46035.91423839
-Hartree energ DENC = -76147.66730141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59521446
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02249269
eigenvalues EBANDS = -6586.71852229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.79396176 eV
energy without entropy = -425.81645445 energy(sigma->0) = -425.80145932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5162493E+03 (-0.5139797E+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 = 46035.91423839
-Hartree energ DENC = -76147.66730141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59521446
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01285138
eigenvalues EBANDS = -7102.95816161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.04324240 eV
energy without entropy = -942.05609377 energy(sigma->0) = -942.04752619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1238423E+02 (-0.1233872E+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 = 46035.91423839
-Hartree energ DENC = -76147.66730141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59521446
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01298438
eigenvalues EBANDS = -7115.34252849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.42747627 eV
energy without entropy = -954.44046065 energy(sigma->0) = -954.43180440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4069297E+00 (-0.4063854E+00)
number of electron 560.0000465 magnetization
augmentation part 51.9123047 magnetization
Broyden mixing:
rms(total) = 0.81015E+01 rms(broyden)= 0.80959E+01
rms(prec ) = 0.84149E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -76147.66730141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.59521446
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01293930
eigenvalues EBANDS = -7115.74941314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.83440600 eV
energy without entropy = -954.84734530 energy(sigma->0) = -954.83871910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082669E+03 (-0.4717093E+02)
number of electron 560.0000391 magnetization
augmentation part 42.2470430 magnetization
Broyden mixing:
rms(total) = 0.37550E+01 rms(broyden)= 0.37527E+01
rms(prec ) = 0.37880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -77464.53695033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.51194565
PAW double counting = 45743.07543007 -45346.41116492
entropy T*S EENTRO = 0.01160604
eigenvalues EBANDS = -5750.84980385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56752796 eV
energy without entropy = -846.57913400 energy(sigma->0) = -846.57139664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4704307E+00 (-0.1438622E+01)
number of electron 560.0000388 magnetization
augmentation part 41.5707876 magnetization
Broyden mixing:
rms(total) = 0.14575E+01 rms(broyden)= 0.14573E+01
rms(prec ) = 0.14863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.2718 1.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -77679.78508820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.49256386
PAW double counting = 65154.74385920 -64757.72240511
entropy T*S EENTRO = 0.01160208
eigenvalues EBANDS = -5546.46903842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09709721 eV
energy without entropy = -846.10869929 energy(sigma->0) = -846.10096457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3650260E+00 (-0.9303492E-01)
number of electron 560.0000390 magnetization
augmentation part 41.7781074 magnetization
Broyden mixing:
rms(total) = 0.60163E+00 rms(broyden)= 0.60162E+00
rms(prec ) = 0.61995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
1.0852 1.0852 2.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -77785.97486100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.42466203
PAW double counting = 74940.37530291 -74543.40612612
entropy T*S EENTRO = 0.01161956
eigenvalues EBANDS = -5443.79407794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73207118 eV
energy without entropy = -845.74369074 energy(sigma->0) = -845.73594437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7867996E-01 (-0.4330224E-01)
number of electron 560.0000390 magnetization
augmentation part 41.7068320 magnetization
Broyden mixing:
rms(total) = 0.87587E-01 rms(broyden)= 0.87543E-01
rms(prec ) = 0.10103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
2.5171 1.0369 1.0369 1.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -77923.98794877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37833976
PAW double counting = 82799.29589841 -82402.88891008
entropy T*S EENTRO = 0.01160879
eigenvalues EBANDS = -5311.09378870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65339122 eV
energy without entropy = -845.66500001 energy(sigma->0) = -845.65726081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6590353E-02 (-0.6756194E-02)
number of electron 560.0000389 magnetization
augmentation part 41.6649179 magnetization
Broyden mixing:
rms(total) = 0.56450E-01 rms(broyden)= 0.56420E-01
rms(prec ) = 0.68231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
2.5552 1.6727 1.0240 1.0240 0.7115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -77952.53154728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92587642
PAW double counting = 82310.74508107 -81914.30033148
entropy T*S EENTRO = 0.01161312
eigenvalues EBANDS = -5283.12890209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64680086 eV
energy without entropy = -845.65841398 energy(sigma->0) = -845.65067190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7531906E-02 (-0.7279815E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6778242 magnetization
Broyden mixing:
rms(total) = 0.30652E-01 rms(broyden)= 0.30648E-01
rms(prec ) = 0.43515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
2.4923 2.3022 1.0222 1.0222 1.0311 1.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -77968.54322879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06119599
PAW double counting = 82099.19512001 -81702.65935119
entropy T*S EENTRO = 0.01163142
eigenvalues EBANDS = -5267.33604577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63926896 eV
energy without entropy = -845.65090037 energy(sigma->0) = -845.64314610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7008294E-02 (-0.7247303E-03)
number of electron 560.0000389 magnetization
augmentation part 41.6782385 magnetization
Broyden mixing:
rms(total) = 0.12746E-01 rms(broyden)= 0.12733E-01
rms(prec ) = 0.24630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
2.9998 2.5063 1.1625 1.1625 0.9275 0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -77992.26721627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.22071391
PAW double counting = 81778.80526154 -81382.19689028
entropy T*S EENTRO = 0.01168191
eigenvalues EBANDS = -5243.83722085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63226066 eV
energy without entropy = -845.64394258 energy(sigma->0) = -845.63615463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.7223168E-03 (-0.5601552E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6833826 magnetization
Broyden mixing:
rms(total) = 0.14842E-01 rms(broyden)= 0.14835E-01
rms(prec ) = 0.20094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
3.1931 2.5437 1.1744 1.1744 1.2413 1.1242 0.8998 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78011.67287625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31855471
PAW double counting = 81696.76543814 -81300.10653561
entropy T*S EENTRO = 0.01176975
eigenvalues EBANDS = -5224.57929846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63153835 eV
energy without entropy = -845.64330810 energy(sigma->0) = -845.63546160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3597578E-02 (-0.3887173E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6804905 magnetization
Broyden mixing:
rms(total) = 0.98938E-02 rms(broyden)= 0.98821E-02
rms(prec ) = 0.13211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
3.6840 2.4279 2.4279 1.2177 1.2177 0.9121 1.0525 1.0236 1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78023.81441851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35869983
PAW double counting = 81756.75808243 -81360.10516667
entropy T*S EENTRO = 0.01182620
eigenvalues EBANDS = -5212.47556859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63513592 eV
energy without entropy = -845.64696213 energy(sigma->0) = -845.63907799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5383505E-02 (-0.1755453E-03)
number of electron 560.0000390 magnetization
augmentation part 41.6793808 magnetization
Broyden mixing:
rms(total) = 0.49202E-02 rms(broyden)= 0.49130E-02
rms(prec ) = 0.63220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
5.3357 2.8005 2.4646 1.1015 1.1015 1.1266 1.1266 0.9100 0.9501 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78035.93390408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39301844
PAW double counting = 81859.84072882 -81463.19408751
entropy T*S EENTRO = 0.01190481
eigenvalues EBANDS = -5200.38958929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64051943 eV
energy without entropy = -845.65242424 energy(sigma->0) = -845.64448770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2152594E-02 (-0.5117539E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6774564 magnetization
Broyden mixing:
rms(total) = 0.39585E-02 rms(broyden)= 0.39570E-02
rms(prec ) = 0.45793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
5.6050 2.7737 2.4636 1.0317 1.0317 1.2097 1.0320 1.0320 1.0991 0.8705
0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78040.31625176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39998714
PAW double counting = 81859.86301163 -81463.22097584
entropy T*S EENTRO = 0.01195028
eigenvalues EBANDS = -5196.01180286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64267202 eV
energy without entropy = -845.65462231 energy(sigma->0) = -845.64665545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9423707E-03 (-0.2363683E-04)
number of electron 560.0000390 magnetization
augmentation part 41.6781514 magnetization
Broyden mixing:
rms(total) = 0.27173E-02 rms(broyden)= 0.27159E-02
rms(prec ) = 0.32330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
5.8644 2.7792 2.4387 1.4120 1.4120 1.1337 1.1337 0.9716 0.9716 0.9456
0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78040.92517354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39448077
PAW double counting = 81848.63651805 -81451.99317912
entropy T*S EENTRO = 0.01195773
eigenvalues EBANDS = -5195.39962766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64361439 eV
energy without entropy = -845.65557213 energy(sigma->0) = -845.64760031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1034371E-02 (-0.4886658E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6782483 magnetization
Broyden mixing:
rms(total) = 0.12376E-02 rms(broyden)= 0.12370E-02
rms(prec ) = 0.16830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
7.1927 3.2825 2.5112 2.4441 1.1572 1.1572 0.8739 1.0501 1.0501 0.9925
0.9925 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78041.49052570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39090249
PAW double counting = 81840.11154534 -81443.46951865
entropy T*S EENTRO = 0.01196023
eigenvalues EBANDS = -5194.83042185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64464877 eV
energy without entropy = -845.65660899 energy(sigma->0) = -845.64863551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.7574578E-03 (-0.4145858E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6784170 magnetization
Broyden mixing:
rms(total) = 0.91261E-03 rms(broyden)= 0.91214E-03
rms(prec ) = 0.10581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
7.3983 3.2395 2.5038 2.4290 1.2165 1.2165 1.1584 1.0876 1.0876 1.0102
0.9113 0.9113 0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78042.14592554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38732519
PAW double counting = 81835.42040039 -81438.77922088
entropy T*S EENTRO = 0.01196939
eigenvalues EBANDS = -5194.17136414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64540622 eV
energy without entropy = -845.65737561 energy(sigma->0) = -845.64939602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.9900444E-04 (-0.2630244E-05)
number of electron 560.0000390 magnetization
augmentation part 41.6783804 magnetization
Broyden mixing:
rms(total) = 0.58451E-03 rms(broyden)= 0.58336E-03
rms(prec ) = 0.69979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7844
7.4482 3.2858 2.5757 2.4193 0.9270 0.9270 1.0872 1.0872 1.1459 1.0061
1.0061 1.0465 1.0465 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78042.15691771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38829452
PAW double counting = 81835.95793338 -81439.31608397
entropy T*S EENTRO = 0.01197150
eigenvalues EBANDS = -5194.16211233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64550523 eV
energy without entropy = -845.65747673 energy(sigma->0) = -845.64949573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5265862E-04 (-0.2428094E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6784306 magnetization
Broyden mixing:
rms(total) = 0.40630E-03 rms(broyden)= 0.40626E-03
rms(prec ) = 0.51009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
7.6817 3.5284 2.7162 2.3339 1.6383 1.6383 1.1451 1.1451 0.9591 0.9591
1.1105 1.1105 1.0346 0.9349 0.9349 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78042.14967005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38805323
PAW double counting = 81835.59291574 -81438.95063811
entropy T*S EENTRO = 0.01197107
eigenvalues EBANDS = -5194.16959915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64555789 eV
energy without entropy = -845.65752895 energy(sigma->0) = -845.64954824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9330143E-04 (-0.6473245E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6784376 magnetization
Broyden mixing:
rms(total) = 0.33332E-03 rms(broyden)= 0.33306E-03
rms(prec ) = 0.37197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8992
8.0617 4.4752 2.8955 2.4914 2.0144 0.9565 0.9565 1.0047 1.0047 1.2199
1.2199 1.2200 1.0412 1.0412 0.8826 0.8826 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78042.14670551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38870662
PAW double counting = 81836.00465700 -81439.36145979
entropy T*S EENTRO = 0.01197211
eigenvalues EBANDS = -5194.17423101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64565119 eV
energy without entropy = -845.65762330 energy(sigma->0) = -845.64964189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1541463E-04 (-0.2184859E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6784031 magnetization
Broyden mixing:
rms(total) = 0.23029E-03 rms(broyden)= 0.23024E-03
rms(prec ) = 0.25078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8760
8.1117 4.6422 2.8475 2.5167 1.9683 1.0725 1.0725 1.3390 1.3390 0.9739
0.9739 1.1638 1.0929 1.0929 0.9193 0.9193 0.9095 0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78042.14681188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38901104
PAW double counting = 81835.59034974 -81438.94702229
entropy T*S EENTRO = 0.01197242
eigenvalues EBANDS = -5194.17457501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64566660 eV
energy without entropy = -845.65763902 energy(sigma->0) = -845.64965741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2938927E-05 (-0.2058524E-06)
number of electron 560.0000390 magnetization
augmentation part 41.6784031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46035.91423839
-Hartree energ DENC = -78042.15442482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38919644
PAW double counting = 81835.94057476 -81439.29746754
entropy T*S EENTRO = 0.01197259
eigenvalues EBANDS = -5194.16693037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64566954 eV
energy without entropy = -845.65764214 energy(sigma->0) = -845.64966041
--------------------------------------------------------------------------------------------------------
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 -90.1572 2 -90.2134 3 -90.0251 4 -89.9972 5 -89.9039
6 -90.2016 7 -90.2530 8 -90.0624 9 -90.1633 10 -89.9278
11 -89.9752 12 -90.2210 13 -90.1905 14 -90.0087 15 -90.2920
16 -90.1916 17 -90.8779 18 -90.0125 19 -90.1752 20 -90.1709
21 -90.1670 22 -90.0899 23 -90.0943 24 -90.4016 25 -89.9950
26 -90.3504 27 -90.1685 28 -90.9626 29 -90.5375 30 -90.2770
31 -90.6196 32 -75.5159 33 -76.1190 34 -76.0982 35 -75.8689
36 -76.5314 37 -75.9494 38 -76.0945 39 -75.6159 40 -76.0747
41 -76.0661 42 -76.0805 43 -75.5866 44 -76.0739 45 -76.1286
46 -76.0803 47 -76.3848 48 -75.5429 49 -75.8535 50 -76.0545
51 -75.7746 52 -76.5138 53 -76.0553 54 -76.1071 55 -76.0302
56 -76.0649 57 -76.0857 58 -76.0631 59 -76.1289 60 -76.0139
61 -75.9797 62 -76.1877 63 -75.5471 64 -76.2987 65 -76.0821
66 -76.6252 67 -76.5799 68 -76.2360 69 -76.0608 70 -76.3009
71 -76.0833 72 -76.1180 73 -76.0655 74 -76.2780 75 -76.1405
76 -76.4713 77 -76.1697 78 -76.1076 79 -75.5753 80 -75.9236
81 -76.0459 82 -76.2870 83 -76.5761 84 -76.0522 85 -76.1012
86 -76.6578 87 -76.0643 88 -76.3025 89 -76.0508 90 -76.2014
91 -76.0590 92 -75.7629 93 -76.0783 94 -76.4612 95 -75.8739
96 -76.0866 97 -76.0624 98 -76.0587 99 -75.6133 100 -75.1294
101 -76.1734 102 -39.0044 103 -40.7589 104 -39.0439 105 -40.7327
106 -39.0170 107 -40.7970 108 -39.0524 109 -40.7960 110 -40.1280
111 -40.1188 112 -40.3422 113 -39.9235 114 -39.6730 115 -39.4739
116 -40.7257 117 -42.3375
E-fermi : -1.7861 XC(G=0): -6.1355 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.5889 2.00000
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258 -2.9962 2.00000
259 -2.9846 2.00000
260 -2.9564 2.00000
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263 -2.8872 2.00000
264 -2.8418 2.00000
265 -2.8183 2.00000
266 -2.7812 2.00000
267 -2.7438 2.00000
268 -2.7344 2.00000
269 -2.7303 2.00000
270 -2.6719 2.00000
271 -2.6598 2.00000
272 -2.6288 2.00000
273 -2.5827 2.00000
274 -2.5731 2.00000
275 -2.5410 2.00000
276 -2.5170 2.00000
277 -2.4671 2.00002
278 -2.4128 2.00009
279 -2.3139 2.00122
280 -1.9546 2.00036
281 2.7236 -0.00000
282 3.0632 -0.00000
283 3.6092 0.00000
284 3.9943 0.00000
285 4.3231 0.00000
286 4.3458 0.00000
287 4.5142 0.00000
288 4.6029 0.00000
289 4.6805 0.00000
290 4.8203 0.00000
291 4.9426 0.00000
292 5.0510 0.00000
293 5.0583 0.00000
294 5.2208 0.00000
295 5.2566 0.00000
296 5.3663 0.00000
297 5.3783 0.00000
298 5.4185 0.00000
299 5.5203 0.00000
300 5.5501 0.00000
301 5.6080 0.00000
302 5.6937 0.00000
303 5.7868 0.00000
304 5.8667 0.00000
305 5.9033 0.00000
306 6.0025 0.00000
307 6.0494 0.00000
308 6.1166 0.00000
309 6.1361 0.00000
310 6.2022 0.00000
311 6.2174 0.00000
312 6.2471 0.00000
313 6.2795 0.00000
314 6.3712 0.00000
315 6.3775 0.00000
316 6.4071 0.00000
317 6.4434 0.00000
318 6.4643 0.00000
319 6.5296 0.00000
320 6.5372 0.00000
321 6.5842 0.00000
322 6.6182 0.00000
323 6.6231 0.00000
324 6.6548 0.00000
325 6.7117 0.00000
326 6.7200 0.00000
327 6.7691 0.00000
328 6.8126 0.00000
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330 6.8678 0.00000
331 6.8785 0.00000
332 6.9136 0.00000
333 6.9601 0.00000
334 6.9765 0.00000
335 6.9980 0.00000
336 7.0540 0.00000
337 7.0721 0.00000
338 7.1033 0.00000
339 7.1690 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.6742 2.00000
3 -21.6384 2.00000
4 -21.5826 2.00000
5 -21.5047 2.00000
6 -21.4750 2.00000
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339 7.1535 0.00000
--------------------------------------------------------------------------------------------------------
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
19.192 26.782 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.782 37.377 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.280 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.280 0.000 -0.000 7.983
-0.004 -0.005 7.983 -0.000 0.000 14.898 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.898
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.201 0.010 0.072 -0.082 -0.006 -0.031
-7.076 3.880 -0.118 -0.004 -0.040 0.047 0.003 0.018
0.201 -0.118 5.978 0.057 -0.116 -1.967 -0.015 0.045
0.010 -0.004 0.057 6.437 0.021 -0.015 -2.146 -0.009
0.072 -0.040 -0.116 0.021 5.971 0.045 -0.009 -1.963
-0.082 0.047 -1.967 -0.015 0.045 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.031 0.018 0.045 -0.009 -1.963 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57462.63839 57601.08801-69028.00100 -16.47274 325.86678 -202.43613
Hartree 67594.74726 67337.69954-56890.27303 21.09958 304.31484 -90.27810
E(xc) -2610.55411 -2608.53396 -2610.16748 0.84510 -0.07693 -0.37888
Local ************************118032.80271 16.06304 -629.16984 251.47784
n-local -806.07674 -797.78796 -782.10429 -9.82102 -1.16335 -3.55068
augment 337.63758 331.01254 328.82608 -0.12797 0.09612 2.93112
Kinetic 10562.14995 10458.33387 10422.53029 -5.03123 1.68797 42.71488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0854674 -28.7515034 -42.7895245 6.5547710 1.5555943 0.4800369
in kB -13.7461482 -20.7080298 -30.8187971 4.7210190 1.1204038 0.3457426
external PRESSURE = -21.7576584 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.793E+02 -.144E+03 -.680E+03 -.916E+02 0.166E+03 0.652E+03 0.123E+02 -.221E+02 0.278E+02 -.337E-03 0.159E-05 0.588E-03
-.995E+02 0.942E+02 -.911E+03 0.914E+02 -.129E+03 0.920E+03 0.740E+01 0.352E+02 -.873E+01 0.444E-03 -.537E-03 0.641E-03
0.130E+03 -.128E+03 -.828E+03 -.159E+03 0.150E+03 0.810E+03 0.282E+02 -.221E+02 0.154E+02 0.104E-03 -.515E-03 0.100E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.168E-04 -.106E-05 -.421E-05
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.639E-04 -.125E-03 0.140E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.146E-04 0.605E-04 0.800E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.588E-04 0.964E-04 0.114E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.168E-04 0.168E-04 0.456E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.341E-04 -.127E-03 0.268E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.753E-05 0.601E-04 0.137E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.488E-04 0.926E-04 0.330E-04
-.283E+02 0.391E+02 -.274E+02 0.337E+02 -.424E+02 0.227E+02 -.539E+01 0.329E+01 0.470E+01 0.137E-03 -.957E-04 -.366E-05
0.452E+02 0.541E+02 -.947E+02 -.510E+02 -.587E+02 0.913E+02 0.575E+01 0.462E+01 0.340E+01 0.515E-04 0.162E-03 0.167E-03
0.486E+02 -.747E+02 -.146E+03 -.537E+02 0.813E+02 0.145E+03 0.504E+01 -.661E+01 0.542E+00 0.966E-04 -.471E-04 0.736E-04
-.255E+02 0.744E+02 -.160E+03 0.277E+02 -.823E+02 0.160E+03 -.223E+01 0.782E+01 -.299E+00 -.850E-04 0.537E-04 0.163E-03
0.254E+02 -.421E+01 -.194E+03 -.298E+02 0.173E+01 0.200E+03 0.427E+01 0.255E+01 -.636E+01 -.282E-04 -.153E-04 0.811E-04
-.782E+02 -.477E+02 -.161E+03 0.844E+02 0.526E+02 0.162E+03 -.644E+01 -.483E+01 -.137E+01 0.671E-04 -.809E-04 0.464E-04
-.102E+02 0.646E+00 -.195E+03 0.135E+02 -.243E+01 0.205E+03 -.255E+01 0.136E+01 -.876E+01 0.603E-04 -.119E-03 -.212E-04
0.407E+02 -.828E+02 -.210E+03 -.460E+02 0.946E+02 0.225E+03 0.304E+01 -.725E+01 -.930E+01 0.454E-04 -.118E-03 -.503E-04
-----------------------------------------------------------------------------------------------
-.903E+02 -.866E+02 0.439E+02 -.782E-13 0.469E-12 0.568E-13 0.903E+02 0.866E+02 -.438E+02 0.155E-02 -.460E-02 0.387E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.011081 0.082068 0.195419
3.58959 1.21708 7.20073 -0.063229 -0.052963 0.046174
2.96262 0.86970 14.27533 -0.082987 -0.044545 -0.120980
0.92656 3.88259 3.51145 -0.011180 -0.030627 0.080504
0.85831 3.73111 10.84176 -0.149746 0.376954 -0.451431
3.37277 3.62283 5.36114 -0.002067 0.012602 0.030857
3.32402 3.40624 12.58339 0.051515 0.323584 0.361685
1.20356 6.15965 8.95365 -0.096212 -0.187905 0.304606
3.64701 6.09212 7.18926 -0.001548 0.003612 0.151356
3.12593 5.82950 14.44692 -0.258481 0.162149 -0.501884
1.05408 8.74028 3.43899 0.000953 0.008751 0.080638
0.80825 8.54511 10.86511 0.263019 -0.128887 0.012421
3.45220 8.50379 5.35799 -0.013359 -0.031211 0.025864
3.31820 8.19440 12.62490 0.033563 -0.289440 0.054849
6.03615 1.69686 9.06506 0.031800 -0.037586 -0.086037
8.42030 0.97298 7.22532 0.069114 -0.015560 0.016185
7.92048 1.18853 14.44783 0.082398 0.018576 -0.047539
5.76205 3.60490 3.48479 0.047715 -0.016634 0.114484
5.79472 4.14746 10.80471 -0.214298 0.824268 -0.135511
8.20043 3.39586 5.38124 0.030072 0.032697 0.029191
8.11580 3.44456 12.56210 -0.064562 0.032661 -0.025913
6.10805 6.62384 9.02796 -0.066050 -0.060156 0.225583
8.48264 5.90085 7.15209 0.045972 0.033500 0.129548
7.95788 6.40286 15.28538 -0.511777 -0.260074 0.120294
5.83325 8.48218 3.46283 0.041002 0.004301 0.120426
5.69748 9.02149 10.85720 0.386575 -0.666011 0.690815
8.29882 8.29484 5.30974 0.007466 0.004084 0.016688
8.14658 8.34461 12.77066 -0.051371 0.010342 0.009039
9.39828 3.78389 15.24022 -0.053072 0.037017 0.126169
5.30613 2.09825 15.27971 -0.017089 0.726347 0.462684
5.84935 4.86806 16.86817 2.225435 -1.318954 0.050484
0.64439 0.17696 2.42622 -0.011904 -0.004014 -0.022439
0.74100 0.30869 10.27768 -0.121209 0.036044 -0.132253
2.88448 2.37469 6.29324 -0.001849 0.036765 -0.020156
2.98234 1.83287 12.94854 -0.008727 0.015646 0.032421
1.45151 2.64674 2.52576 0.007254 0.025984 -0.030327
1.46876 2.72366 9.72716 -0.019846 -0.167130 -0.139612
4.02164 4.79926 6.28100 0.018354 -0.102596 -0.059595
3.45864 4.31006 13.96292 0.037043 0.185947 0.222933
4.47974 3.03892 4.31776 0.048158 -0.019065 -0.047302
4.31661 3.68215 11.26569 -0.471175 -0.664373 1.334397
2.11706 4.27240 4.55941 -0.059767 0.021387 -0.037393
1.87951 3.95834 12.04819 0.028679 0.012758 0.030051
2.55190 0.71329 8.35220 0.051179 -0.004342 -0.069057
1.47269 0.72531 14.92388 -0.045215 -0.028353 -0.005213
0.08341 1.43866 7.87971 -0.052621 0.019770 -0.084996
8.73147 2.25296 15.40986 0.009424 -0.005658 -0.011033
0.44175 5.09899 2.57529 -0.009488 0.003147 -0.016395
0.63773 5.16482 10.10864 -0.219095 0.144814 -0.424877
2.95125 7.26048 6.28911 -0.017046 0.075576 -0.062689
3.65666 6.69594 13.14404 -0.016517 0.137160 0.362138
1.56248 7.45987 2.50371 0.006160 -0.019332 -0.027456
1.35048 7.61258 9.66019 -0.027898 0.085047 -0.015757
4.05657 9.69745 6.29069 0.020210 -0.056501 -0.034367
3.63233 9.19169 13.86774 -0.001571 0.040762 0.045674
4.59099 7.91576 4.35308 0.043857 0.002550 -0.030031
4.23281 8.50859 11.33557 0.393074 0.209091 -0.449019
2.22236 9.13945 4.50719 -0.046474 0.022072 -0.032043
1.77209 8.44937 12.17529 -0.025559 0.001858 -0.006970
2.64685 5.65476 8.40204 0.071188 0.023734 -0.114420
0.22681 6.28753 7.66557 -0.032678 0.055321 -0.115469
9.08152 5.30009 15.87350 -0.010098 0.024068 -0.011229
5.38392 9.65427 2.45359 0.010077 -0.011547 -0.033843
5.55520 0.81078 10.34841 0.089163 -0.031046 0.180476
7.91224 1.92803 6.01403 -0.027399 0.049465 -0.015776
7.61936 1.95122 13.02087 0.003396 -0.062213 0.044084
6.28554 2.33641 2.54176 -0.010590 0.009640 -0.029381
6.36658 3.19261 9.61539 0.065409 -0.089375 0.113331
8.51294 4.36385 6.64820 -0.007089 -0.116756 -0.090970
8.92623 4.18688 13.73169 0.038784 0.037336 0.026583
9.44878 3.23774 4.36018 0.084080 -0.024110 -0.054501
9.16950 3.21020 11.41731 1.200007 -0.302786 -1.858129
6.92645 3.97821 4.56292 -0.076902 0.019220 -0.043989
6.82958 4.25677 12.05560 -0.024832 0.010284 -0.033251
7.34095 0.97883 8.43504 -0.062708 0.020387 0.018577
6.51110 0.93616 15.25852 -0.096657 0.017239 0.045075
4.89956 1.84076 7.92183 0.031792 0.004705 0.020045
3.83965 1.44117 15.53290 0.102037 -0.039717 0.049511
5.34721 4.79373 2.48188 -0.007679 0.012952 -0.057552
5.67529 5.67096 10.26805 -0.175172 0.071975 -0.380828
7.99725 6.80777 5.89551 -0.033776 0.060524 -0.052761
8.05580 7.00616 13.73528 0.031048 -0.051484 0.061448
6.32564 7.19929 2.52386 0.005354 -0.001315 -0.031151
6.26555 8.12359 9.63228 -0.005601 0.083137 -0.128153
8.61515 9.23336 6.60173 0.011604 -0.057408 -0.040090
8.63035 9.53304 13.90140 -0.019295 0.096943 0.042183
9.54610 8.16156 4.28925 0.088424 -0.020578 -0.041818
9.07397 8.10290 11.39116 -0.735249 0.244967 1.712311
7.02883 8.89158 4.49465 -0.089015 0.049273 -0.061684
6.70815 8.85031 12.16675 -0.037995 0.018808 -0.031745
7.51065 6.08997 8.43386 0.006744 -0.017819 -0.067772
6.53807 5.57791 15.46399 -0.862352 0.117759 1.100851
5.01577 6.66898 7.83504 -0.032272 0.014491 -0.107445
3.85269 6.08691 15.91431 2.476936 -5.228757 -6.564190
5.50457 3.27765 16.37509 -0.546253 1.162160 0.209142
5.30131 2.68108 13.73730 -0.085743 -0.023286 0.007883
8.09627 7.61691 16.38047 0.093453 -0.012494 0.050805
1.18072 3.55805 15.75047 -0.036226 0.047523 -0.031480
1.57134 6.32729 14.59046 0.097124 -0.086639 0.129082
7.19229 4.34554 17.82862 -0.678344 0.545226 -0.327394
4.94804 5.71416 18.03322 -0.250585 -0.255194 -2.486317
0.95210 1.12076 2.52247 0.001583 -0.018128 -0.003183
1.89314 2.93082 1.70904 0.006315 -0.016299 0.012445
0.88183 5.99330 2.57623 0.007137 0.002387 0.003400
1.99364 7.70856 1.66965 -0.001348 -0.009896 0.028886
5.71907 0.84666 2.54068 0.004802 -0.013289 -0.018028
6.66177 2.60193 1.68657 0.004628 -0.012002 0.014923
5.72170 5.71592 2.54705 0.014324 0.013454 0.003278
6.71525 7.45201 1.67072 0.009434 -0.015341 0.023803
5.98424 2.25712 13.17476 0.036987 -0.034222 -0.065296
0.79408 0.16890 14.49203 -0.003142 0.010160 0.003552
7.49753 8.37566 16.28934 -0.020533 0.049723 -0.017976
1.42813 2.61042 15.77265 0.015177 -0.040738 -0.006514
1.07508 6.00366 15.36931 -0.082286 0.060481 -0.045768
7.94277 4.94806 17.98185 -0.276762 0.063089 -0.106992
5.22961 5.55907 18.91994 0.757290 -0.427951 1.375965
3.61680 6.61213 16.56392 -2.191640 4.465988 5.442152
-----------------------------------------------------------------------------------
total drift: 0.004887 0.003308 0.065369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6456695410 eV
energy without entropy= -845.6576421358 energy(sigma->0) = -845.64966041
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.919 0.465 1.987
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.960 0.479 2.060
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.994 0.523 2.144
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 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.036 0.561 2.234
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.929 0.454 1.999
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.436 1.931
29 0.621 0.948 0.467 2.037
30 0.624 0.967 0.489 2.079
31 0.596 0.836 0.373 1.806
32 1.238 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 1.234 2.987 0.006 4.227
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 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.978 0.006 4.224
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 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.950 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 2.989 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 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.967 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
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 2.960 0.006 4.203
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 1.240 2.938 0.006 4.184
93 1.231 3.007 0.005 4.242
94 1.234 3.042 0.011 4.287
95 1.227 2.971 0.004 4.203
96 1.247 2.979 0.011 4.237
97 1.243 2.956 0.011 4.209
98 1.246 2.955 0.011 4.213
99 1.246 2.957 0.011 4.213
100 1.246 2.925 0.010 4.181
101 1.247 2.946 0.011 4.204
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 0.154
114 0.149 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.163 0.007 0.001 0.170
117 0.188 0.010 0.001 0.199
--------------------------------------------------
tot 108.14 239.11 15.97 363.23
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 1045.832
User time (sec): 856.458
System time (sec): 189.374
Elapsed time (sec): 1045.813
Maximum memory used (kb): 940072.
Average memory used (kb): N/A
Minor page faults: 299672
Major page faults: 0
Voluntary context switches: 21741