./iterations/neb0_image08_iter20_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 02:05:34
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 35 1.64 78 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 0.342 0.351 0.538- 39 1.64 43 1.64 35 1.66 41 1.68
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 0.319 0.598 0.615- 39 1.62 99 1.62 51 1.63 94 1.67
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 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 0.539- 51 1.61 57 1.61 55 1.63 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- 66 1.64 47 1.65 76 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 0.354 0.536- 72 1.57 74 1.60 70 1.61 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 0.813 0.656 0.653- 92 1.65 97 1.65 82 1.67 62 1.69
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 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.220 0.653- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.604 0.498 0.720- 95 1.64 100 1.66 101 1.66 92 1.66
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 0.189 0.553- 3 1.64 7 1.66
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 0.443 0.596- 10 1.62 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
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 0.376 0.688 0.562- 14 1.61 10 1.63
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 1.63
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 0.931 0.543 0.678- 29 1.67 24 1.69
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 1.64
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 0.917 0.430 0.586- 21 1.61 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 0.514- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.651- 17 1.65 30 1.70
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 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 0.718 0.586- 28 1.66 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 0.979 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 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.575 0.662- 24 1.65 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.400 0.620 0.677- 117 0.95 10 1.67
95 0.559 0.344 0.699- 30 1.62 31 1.64
96 0.543 0.274 0.586- 110 0.99 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.649 0.623- 114 0.97 10 1.62
100 0.733 0.451 0.762- 115 0.96 31 1.66
101 0.508 0.582 0.767- 116 0.95 31 1.66
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 0.231 0.562- 96 0.99
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.111 0.616 0.656- 99 0.97
115 0.810 0.512 0.768- 100 0.96
116 0.534 0.574 0.806- 101 0.95
117 0.370 0.676 0.708- 94 0.95
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
0.303809290 0.089063290 0.609152350
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341905080 0.351445240 0.538062760
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318570310 0.598304920 0.615207580
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340834460 0.839832160 0.538983230
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812878410 0.122093740 0.616729870
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832759260 0.353591420 0.536170800
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812836950 0.655515730 0.652669980
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835959120 0.856366230 0.545124090
0.964389410 0.388329030 0.650645180
0.544015300 0.219744140 0.653028700
0.604015920 0.498172010 0.720044820
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305569660 0.188532770 0.552693380
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355449490 0.443000310 0.596391310
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193274670 0.406417500 0.514267510
0.261885800 0.073200270 0.356510000
0.150969030 0.074015760 0.637095290
0.008559350 0.147641230 0.336342060
0.896133140 0.231352920 0.657891680
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375643910 0.688246330 0.561823430
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372970220 0.943410550 0.591901360
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182136020 0.866778300 0.519683950
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.930574420 0.543368380 0.677876660
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782242830 0.200085170 0.555859770
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916638130 0.429706660 0.586155090
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701050210 0.436879120 0.514498580
0.753356380 0.100451130 0.360046030
0.667433090 0.097169630 0.651469460
0.502812360 0.188906410 0.338139770
0.394532140 0.147816410 0.663034570
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827430080 0.718401220 0.586454510
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885653640 0.978733820 0.593478700
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688515720 0.908220340 0.519254000
0.770772090 0.624976230 0.359995680
0.665326020 0.575363470 0.662058980
0.514737690 0.684396840 0.334435130
0.399956340 0.619690690 0.677338140
0.559304590 0.343896830 0.698778470
0.543413350 0.274392690 0.586019910
0.831137950 0.781448070 0.699253990
0.121051720 0.365276900 0.672365010
0.161141550 0.648886570 0.623289920
0.732696600 0.451426420 0.762393630
0.508338710 0.582492210 0.767226450
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
0.614224640 0.231013180 0.562043530
0.081380680 0.016965360 0.618619950
0.769314900 0.859333800 0.695227910
0.146869440 0.268035620 0.673389490
0.110612320 0.616194750 0.656458510
0.809646570 0.511661120 0.767636380
0.533747380 0.573779970 0.806067160
0.369660200 0.676188520 0.708043490
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
0.30380929 0.08906329 0.60915235
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34190508 0.35144524 0.53806276
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31857031 0.59830492 0.61520758
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34083446 0.83983216 0.53898323
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81287841 0.12209374 0.61672987
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83275926 0.35359142 0.53617080
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81283695 0.65551573 0.65266998
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83595912 0.85636623 0.54512409
0.96438941 0.38832903 0.65064518
0.54401530 0.21974414 0.65302870
0.60401592 0.49817201 0.72004482
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30556966 0.18853277 0.55269338
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35544949 0.44300031 0.59639131
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19327467 0.40641750 0.51426751
0.26188580 0.07320027 0.35651000
0.15096903 0.07401576 0.63709529
0.00855935 0.14764123 0.33634206
0.89613314 0.23135292 0.65789168
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37564391 0.68824633 0.56182343
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37297022 0.94341055 0.59190136
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18213602 0.86677830 0.51968395
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93057442 0.54336838 0.67787666
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78224283 0.20008517 0.55585977
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91663813 0.42970666 0.58615509
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70105021 0.43687912 0.51449858
0.75335638 0.10045113 0.36004603
0.66743309 0.09716963 0.65146946
0.50281236 0.18890641 0.33813977
0.39453214 0.14781641 0.66303457
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82743008 0.71840122 0.58645451
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88565364 0.97873382 0.59347870
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68851572 0.90822034 0.51925400
0.77077209 0.62497623 0.35999568
0.66532602 0.57536347 0.66205898
0.51473769 0.68439684 0.33443513
0.39995634 0.61969069 0.67733814
0.55930459 0.34389683 0.69877847
0.54341335 0.27439269 0.58601991
0.83113795 0.78144807 0.69925399
0.12105172 0.36527690 0.67236501
0.16114155 0.64888657 0.62328992
0.73269660 0.45142642 0.76239363
0.50833871 0.58249221 0.76722645
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
0.61422464 0.23101318 0.56204353
0.08138068 0.01696536 0.61861995
0.76931490 0.85933380 0.69522791
0.14686944 0.26803562 0.67338949
0.11061232 0.61619475 0.65645851
0.80964657 0.51166112 0.76763638
0.53374738 0.57377997 0.80606716
0.36966020 0.67618852 0.70804349
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96041494 0.86786120 14.27102633
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33163251 3.42459488 12.60556216
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10425104 5.83007460 14.41288632
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32120005 8.18359331 12.62712664
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92094735 1.18972047 14.44855004
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11467271 3.44550795 12.56123793
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92054335 6.38755504 15.29054344
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14585317 8.34470658 12.77099274
9.39731902 3.78400233 15.24310707
5.30105917 2.14125722 15.29894741
5.88572441 4.85434748 16.86897963
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97756855 1.83712364 12.94832364
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46361357 4.31673678 13.97206477
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88333023 3.96026217 12.04809466
2.55189904 0.71328685 8.35220220
1.47109054 0.72123325 14.92566458
0.08340505 1.43866339 7.87971415
8.73220808 2.25437689 15.41287575
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66039447 6.70649248 13.16221953
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63434117 9.19289429 13.86687565
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77479166 8.44616512 12.17498928
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.06781493 5.29475537 15.88107747
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62242445 1.94969392 13.02250482
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93201526 4.18719920 13.73225388
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83125758 4.25708995 12.05350809
7.34094564 0.97882796 8.43504318
6.50368161 0.94685197 15.26241804
4.89956454 1.84076451 7.92183033
3.84444742 1.44037040 15.53336173
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.06274348 7.00033138 13.73926859
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63009248 9.53709554 13.90382907
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70911750 8.84998962 12.16491655
7.51064989 6.08996838 8.43386359
6.48314964 5.60652577 15.51050592
5.01576877 6.66898182 7.83503921
3.89730256 6.03846438 15.86846120
5.45004290 3.35104076 16.37075839
5.29519357 2.67377018 13.72908693
8.09887415 7.61468006 16.38189872
1.17956670 3.55937500 15.75195230
1.57021483 6.32295838 14.60223679
7.13963013 4.39884349 17.86111400
4.95341506 5.67599049 17.97433576
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
5.98520144 2.25106635 13.16737597
0.79299939 0.16531590 14.49283023
7.49645057 8.37362353 16.28757700
1.43114282 2.61182485 15.77595349
1.07784184 6.00439883 15.37929991
7.88945526 4.98578968 17.98393947
5.20100527 5.59109564 18.88428348
3.60208728 6.58899732 16.58781631
--------------------------------------------------------------------------------------------------------
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 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) : 0.4234848E+04 (-0.2386066E+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 = 46060.75747850
-Hartree energ DENC = -76170.42424450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78860593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01807644
eigenvalues EBANDS = -1928.35213109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.84770169 eV
energy without entropy = 4234.82962524 energy(sigma->0) = 4234.84167621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663030E+04 (-0.4564422E+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 = 46060.75747850
-Hartree energ DENC = -76170.42424450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78860593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01195250
eigenvalues EBANDS = -6591.37554192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.18183309 eV
energy without entropy = -428.19378559 energy(sigma->0) = -428.18581726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145310E+03 (-0.5123247E+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 = 46060.75747850
-Hartree energ DENC = -76170.42424450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78860593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11888781
eigenvalues EBANDS = -7106.01346176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.71281762 eV
energy without entropy = -942.83170543 energy(sigma->0) = -942.75244689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1226272E+02 (-0.1221741E+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 = 46060.75747850
-Hartree energ DENC = -76170.42424450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78860593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12620996
eigenvalues EBANDS = -7118.28350563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.97553935 eV
energy without entropy = -955.10174930 energy(sigma->0) = -955.01760933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3981003E+00 (-0.3975708E+00)
number of electron 560.0000519 magnetization
augmentation part 51.8991305 magnetization
Broyden mixing:
rms(total) = 0.81118E+01 rms(broyden)= 0.81061E+01
rms(prec ) = 0.84246E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -76170.42424450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.78860593
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12500212
eigenvalues EBANDS = -7118.68039808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.37363962 eV
energy without entropy = -955.49864175 energy(sigma->0) = -955.41530700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080590E+03 (-0.4712384E+02)
number of electron 560.0000440 magnetization
augmentation part 42.2529861 magnetization
Broyden mixing:
rms(total) = 0.37553E+01 rms(broyden)= 0.37529E+01
rms(prec ) = 0.37892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -77495.63746135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.64345418
PAW double counting = 45815.01960362 -45418.37436357
entropy T*S EENTRO = 0.10110856
eigenvalues EBANDS = -5745.54163550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.31464457 eV
energy without entropy = -847.41575313 energy(sigma->0) = -847.34834742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5587990E+00 (-0.1478691E+01)
number of electron 560.0000436 magnetization
augmentation part 41.5713057 magnetization
Broyden mixing:
rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.15036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2475 1.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -77714.37189749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.72712819
PAW double counting = 65280.80714003 -64883.83505598
entropy T*S EENTRO = 0.04160717
eigenvalues EBANDS = -5537.59941696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75584556 eV
energy without entropy = -846.79745273 energy(sigma->0) = -846.76971461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3625003E+00 (-0.1131528E+00)
number of electron 560.0000439 magnetization
augmentation part 41.7667208 magnetization
Broyden mixing:
rms(total) = 0.58756E+00 rms(broyden)= 0.58749E+00
rms(prec ) = 0.60689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
1.0937 1.0937 2.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -77825.86373381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.82899654
PAW double counting = 75663.25658166 -75266.29072415
entropy T*S EENTRO = 0.06968244
eigenvalues EBANDS = -5429.86879740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39334524 eV
energy without entropy = -846.46302767 energy(sigma->0) = -846.41657271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.6314555E-01 (-0.6899690E-01)
number of electron 560.0000439 magnetization
augmentation part 41.7171257 magnetization
Broyden mixing:
rms(total) = 0.15495E+00 rms(broyden)= 0.15450E+00
rms(prec ) = 0.17456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
2.4772 1.1128 1.1128 0.7103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -77946.67196594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33085757
PAW double counting = 82837.74095161 -82441.30569943
entropy T*S EENTRO = 0.08080277
eigenvalues EBANDS = -5313.97979574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33019968 eV
energy without entropy = -846.41100245 energy(sigma->0) = -846.35713394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.4636865E-03 (-0.3351732E-01)
number of electron 560.0000438 magnetization
augmentation part 41.6966687 magnetization
Broyden mixing:
rms(total) = 0.10652E+00 rms(broyden)= 0.10614E+00
rms(prec ) = 0.11965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.5427 1.1505 1.1505 0.6676 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -77965.30688651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81740053
PAW double counting = 82839.12122451 -82442.70716568
entropy T*S EENTRO = 0.03784477
eigenvalues EBANDS = -5295.76773048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33066337 eV
energy without entropy = -846.36850814 energy(sigma->0) = -846.34327829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.4073039E-01 (-0.5446276E-02)
number of electron 560.0000438 magnetization
augmentation part 41.6804059 magnetization
Broyden mixing:
rms(total) = 0.99919E-01 rms(broyden)= 0.99759E-01
rms(prec ) = 0.11659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.5374 1.2481 1.0976 0.7486 0.7140 0.7140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -77981.39433483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14720766
PAW double counting = 82826.08401513 -82429.65788970
entropy T*S EENTRO = 0.09917140
eigenvalues EBANDS = -5280.04275213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28993298 eV
energy without entropy = -846.38910437 energy(sigma->0) = -846.32299011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.1072631E-02 (-0.1163007E-01)
number of electron 560.0000438 magnetization
augmentation part 41.6819927 magnetization
Broyden mixing:
rms(total) = 0.11245E+00 rms(broyden)= 0.11175E+00
rms(prec ) = 0.12747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.5496 1.5173 1.0279 0.8438 0.8438 0.4504 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -77991.82567909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18465514
PAW double counting = 82673.21193545 -82276.75539522
entropy T*S EENTRO = 0.11582463
eigenvalues EBANDS = -5269.69699600
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29100561 eV
energy without entropy = -846.40683023 energy(sigma->0) = -846.32961382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.1545832E-01 (-0.4098563E-02)
number of electron 560.0000438 magnetization
augmentation part 41.6776588 magnetization
Broyden mixing:
rms(total) = 0.73480E-01 rms(broyden)= 0.73271E-01
rms(prec ) = 0.84825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
2.5563 1.6916 1.0033 1.0033 0.7519 0.7519 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78004.69541217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31894000
PAW double counting = 82432.11399191 -82035.61543685
entropy T*S EENTRO = 0.12089462
eigenvalues EBANDS = -5256.99317428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27554729 eV
energy without entropy = -846.39644191 energy(sigma->0) = -846.31584550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.2372964E-02 (-0.2133021E-02)
number of electron 560.0000438 magnetization
augmentation part 41.6762192 magnetization
Broyden mixing:
rms(total) = 0.60767E-01 rms(broyden)= 0.60338E-01
rms(prec ) = 0.77698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.5987 2.0767 1.0589 1.0589 0.9774 0.5123 0.5123 0.4811 0.4811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78010.39273752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38553509
PAW double counting = 82341.41972922 -81944.90286677
entropy T*S EENTRO = 0.12209079
eigenvalues EBANDS = -5251.37957461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27317433 eV
energy without entropy = -846.39526511 energy(sigma->0) = -846.31387126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.5698951E-02 (-0.3546194E-02)
number of electron 560.0000438 magnetization
augmentation part 41.6784464 magnetization
Broyden mixing:
rms(total) = 0.69813E-01 rms(broyden)= 0.69203E-01
rms(prec ) = 0.83239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0751
2.6032 2.3199 1.1124 1.1124 0.9982 0.6735 0.6735 0.4742 0.4742 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78026.94566032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46536609
PAW double counting = 82170.77703201 -81774.20783800
entropy T*S EENTRO = 0.13029613
eigenvalues EBANDS = -5234.96132078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26747538 eV
energy without entropy = -846.39777151 energy(sigma->0) = -846.31090742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.2331217E-02 (-0.2054918E-02)
number of electron 560.0000437 magnetization
augmentation part 41.6791789 magnetization
Broyden mixing:
rms(total) = 0.45112E-01 rms(broyden)= 0.44516E-01
rms(prec ) = 0.53045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
2.5781 2.5781 1.1183 1.1183 0.8661 0.7880 0.7880 0.4649 0.4649 0.3313
0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78037.87645987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50028826
PAW double counting = 82096.91065059 -81700.32198863
entropy T*S EENTRO = 0.14192611
eigenvalues EBANDS = -5224.09421011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26514416 eV
energy without entropy = -846.40707027 energy(sigma->0) = -846.31245286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.1182049E-02 (-0.5733664E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6779919 magnetization
Broyden mixing:
rms(total) = 0.27940E-01 rms(broyden)= 0.27922E-01
rms(prec ) = 0.34062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
2.7172 2.5443 1.1221 1.1221 0.9250 0.9250 0.8597 0.5292 0.5292 0.4340
0.4340 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78044.99234056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53366298
PAW double counting = 82051.13810508 -81654.53758336
entropy T*S EENTRO = 0.14282380
eigenvalues EBANDS = -5217.02327954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26396211 eV
energy without entropy = -846.40678591 energy(sigma->0) = -846.31157004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1035711E-02 (-0.2714878E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6788378 magnetization
Broyden mixing:
rms(total) = 0.35473E-01 rms(broyden)= 0.35435E-01
rms(prec ) = 0.41981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.8888 2.5632 1.2956 1.2956 1.1252 1.1252 0.7886 0.7886 0.4583 0.4583
0.4974 0.4974 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78050.66231913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55283747
PAW double counting = 82054.57450005 -81657.96615171
entropy T*S EENTRO = 0.14399297
eigenvalues EBANDS = -5211.38250696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26499782 eV
energy without entropy = -846.40899079 energy(sigma->0) = -846.31299548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1052310E-02 (-0.3885424E-03)
number of electron 560.0000438 magnetization
augmentation part 41.6781013 magnetization
Broyden mixing:
rms(total) = 0.11611E-01 rms(broyden)= 0.11262E-01
rms(prec ) = 0.15422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
3.4153 2.5374 1.8903 1.1615 1.1615 1.0392 1.0392 0.7631 0.7631 0.4556
0.4556 0.5137 0.5137 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78058.61622950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58658617
PAW double counting = 82074.95334942 -81678.33968874
entropy T*S EENTRO = 0.14226431
eigenvalues EBANDS = -5203.46698128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26605013 eV
energy without entropy = -846.40831444 energy(sigma->0) = -846.31347157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4024539E-02 (-0.4094477E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6783518 magnetization
Broyden mixing:
rms(total) = 0.23570E-01 rms(broyden)= 0.23412E-01
rms(prec ) = 0.28093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
3.3404 2.5731 1.9880 1.0867 1.0867 1.0025 1.0025 0.8098 0.8098 0.4567
0.4567 0.5343 0.5343 0.3071 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78067.05342131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61042331
PAW double counting = 82101.31601162 -81704.70056526
entropy T*S EENTRO = 0.14314104
eigenvalues EBANDS = -5195.06031357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27007467 eV
energy without entropy = -846.41321571 energy(sigma->0) = -846.31778835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2656179E-03 (-0.8038517E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6780914 magnetization
Broyden mixing:
rms(total) = 0.12710E-01 rms(broyden)= 0.12693E-01
rms(prec ) = 0.15052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
3.5018 2.5781 2.0230 1.2196 1.2196 1.0490 1.0137 0.8221 0.8221 0.4568
0.4568 0.5312 0.5312 0.5185 0.5185 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78068.09755543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61238307
PAW double counting = 82104.35293195 -81707.73992545
entropy T*S EENTRO = 0.14393338
eigenvalues EBANDS = -5194.01675728
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27034029 eV
energy without entropy = -846.41427367 energy(sigma->0) = -846.31831808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1868626E-02 (-0.3017773E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6773141 magnetization
Broyden mixing:
rms(total) = 0.96860E-02 rms(broyden)= 0.96796E-02
rms(prec ) = 0.11679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
4.3102 2.7052 2.2916 1.2982 1.1831 1.1831 1.0169 1.0169 0.8497 0.8497
0.4567 0.4567 0.5667 0.5667 0.4980 0.4980 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78071.15662234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62047618
PAW double counting = 82112.68809738 -81716.07803074
entropy T*S EENTRO = 0.14426593
eigenvalues EBANDS = -5190.96504482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27220891 eV
energy without entropy = -846.41647485 energy(sigma->0) = -846.32029756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.2167126E-02 (-0.1203107E-03)
number of electron 560.0000437 magnetization
augmentation part 41.6771037 magnetization
Broyden mixing:
rms(total) = 0.11983E-01 rms(broyden)= 0.11845E-01
rms(prec ) = 0.13957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
4.9539 2.6588 2.2938 2.0790 1.1317 1.1317 0.9237 0.9237 0.9741 0.8194
0.6866 0.6866 0.4562 0.4562 0.5209 0.5209 0.4639 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78075.09595026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62593587
PAW double counting = 82118.28279846 -81721.67378533
entropy T*S EENTRO = 0.14568681
eigenvalues EBANDS = -5187.03371107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27437604 eV
energy without entropy = -846.42006285 energy(sigma->0) = -846.32293831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8796201E-03 (-0.2169543E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6770319 magnetization
Broyden mixing:
rms(total) = 0.95065E-02 rms(broyden)= 0.95014E-02
rms(prec ) = 0.10911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
5.7782 2.7374 2.4255 1.7536 1.3658 1.1437 1.1437 0.9326 0.9326 0.8562
0.7081 0.7081 0.4564 0.4564 0.5334 0.5334 0.5271 0.5271 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78076.41759362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62831440
PAW double counting = 82118.79702908 -81722.18901897
entropy T*S EENTRO = 0.14530915
eigenvalues EBANDS = -5185.71394519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27525566 eV
energy without entropy = -846.42056481 energy(sigma->0) = -846.32369204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.3948537E-03 (-0.1458682E-04)
number of electron 560.0000437 magnetization
augmentation part 41.6769857 magnetization
Broyden mixing:
rms(total) = 0.29793E-02 rms(broyden)= 0.29269E-02
rms(prec ) = 0.33222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
6.3361 2.7342 2.4155 1.6744 1.6744 0.9775 0.9775 1.1253 1.0791 1.0791
0.6944 0.6944 0.7354 0.7354 0.4564 0.4564 0.5347 0.5347 0.4855 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78077.18841707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63007285
PAW double counting = 82120.70617075 -81724.09838633
entropy T*S EENTRO = 0.14487606
eigenvalues EBANDS = -5184.94461625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27565051 eV
energy without entropy = -846.42052657 energy(sigma->0) = -846.32394253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2697648E-03 (-0.4585256E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6771076 magnetization
Broyden mixing:
rms(total) = 0.10482E-02 rms(broyden)= 0.10170E-02
rms(prec ) = 0.12607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
6.9046 2.9146 2.5307 1.8462 1.8462 0.9913 0.9913 1.1427 1.1031 1.1031
0.8545 0.8545 0.4564 0.4564 0.6840 0.6840 0.3059 0.5336 0.5336 0.5984
0.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78077.52553985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63009679
PAW double counting = 82122.20563603 -81725.59772830
entropy T*S EENTRO = 0.14476326
eigenvalues EBANDS = -5184.60779770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27592028 eV
energy without entropy = -846.42068354 energy(sigma->0) = -846.32417470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1803247E-03 (-0.1680953E-05)
number of electron 560.0000437 magnetization
augmentation part 41.6770954 magnetization
Broyden mixing:
rms(total) = 0.15986E-02 rms(broyden)= 0.15816E-02
rms(prec ) = 0.18058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
7.4016 2.8663 2.5767 2.3469 2.3469 0.9732 0.9732 1.1287 1.1287 1.0786
1.0786 0.8393 0.8393 0.4564 0.4564 0.6804 0.6804 0.6391 0.5344 0.5344
0.3059 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78077.63088388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62969574
PAW double counting = 82124.30331863 -81727.69582926
entropy T*S EENTRO = 0.14451704
eigenvalues EBANDS = -5184.50156836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27610060 eV
energy without entropy = -846.42061764 energy(sigma->0) = -846.32427295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9445032E-04 (-0.9019684E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6770725 magnetization
Broyden mixing:
rms(total) = 0.12976E-02 rms(broyden)= 0.12969E-02
rms(prec ) = 0.14618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
7.7621 3.4549 2.6193 2.1864 1.6629 1.6629 1.0017 1.0017 1.1156 1.1156
1.0285 1.0285 0.9482 0.4564 0.4564 0.6880 0.6880 0.3059 0.6363 0.6363
0.5345 0.5345 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78077.76451260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63011246
PAW double counting = 82124.17379316 -81727.56618298
entropy T*S EENTRO = 0.14455908
eigenvalues EBANDS = -5184.36861365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27619505 eV
energy without entropy = -846.42075413 energy(sigma->0) = -846.32438141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3707018E-04 (-0.7368837E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6770566 magnetization
Broyden mixing:
rms(total) = 0.33710E-03 rms(broyden)= 0.32049E-03
rms(prec ) = 0.36062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
7.7299 3.5559 2.6183 2.2910 1.8410 1.8410 1.1814 1.1814 0.9876 0.9876
1.0508 1.0508 0.8741 0.4564 0.4564 0.7044 0.7044 0.6706 0.6706 0.3059
0.5341 0.5341 0.5859 0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78077.75328234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62973062
PAW double counting = 82123.32769910 -81726.72014615
entropy T*S EENTRO = 0.14454340
eigenvalues EBANDS = -5184.37942624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27623212 eV
energy without entropy = -846.42077552 energy(sigma->0) = -846.32441326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1270440E-04 (-0.4571098E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6770559 magnetization
Broyden mixing:
rms(total) = 0.65064E-03 rms(broyden)= 0.64917E-03
rms(prec ) = 0.76076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
7.8343 3.8440 2.7194 2.5374 1.8463 1.8463 1.2306 1.2306 1.0142 1.0142
1.0854 1.0854 0.9371 0.9371 0.4564 0.4564 0.8253 0.6813 0.6813 0.3059
0.6506 0.6506 0.5347 0.5347 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78077.69775036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62965775
PAW double counting = 82122.98682052 -81726.37920778
entropy T*S EENTRO = 0.14444796
eigenvalues EBANDS = -5184.43486240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27624483 eV
energy without entropy = -846.42069278 energy(sigma->0) = -846.32439415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8169438E-05 (-0.1438189E-06)
number of electron 560.0000437 magnetization
augmentation part 41.6770559 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46060.75747850
-Hartree energ DENC = -78077.71114979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62971155
PAW double counting = 82122.78189046 -81726.17425118
entropy T*S EENTRO = 0.14446524
eigenvalues EBANDS = -5184.42156876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27625300 eV
energy without entropy = -846.42071823 energy(sigma->0) = -846.32440808
--------------------------------------------------------------------------------------------------------
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 -90.0655 2 -90.0831 3 -90.1180 4 -89.8990 5 -89.9539
6 -90.0810 7 -90.3380 8 -90.0197 9 -90.0401 10 -89.7662
11 -89.8990 12 -90.2109 13 -90.0792 14 -90.0665 15 -90.1917
16 -90.0448 17 -90.9629 18 -89.9028 19 -90.1499 20 -90.0509
21 -90.2540 22 -89.9886 23 -89.9749 24 -90.5900 25 -89.9040
26 -90.3155 27 -90.0620 28 -91.0312 29 -90.6488 30 -90.5258
31 -90.3600 32 -75.4530 33 -76.0713 34 -75.9589 35 -76.0073
36 -76.4501 37 -75.9026 38 -75.9551 39 -75.7424 40 -75.9627
41 -76.0524 42 -75.9847 43 -75.7171 44 -75.9414 45 -76.2351
46 -75.9155 47 -76.5281 48 -75.4355 49 -75.9123 50 -75.9151
51 -75.9798 52 -76.4378 53 -76.0280 54 -75.9717 55 -76.0790
56 -75.9706 57 -76.0815 58 -75.9811 59 -76.1346 60 -75.9144
61 -75.8878 62 -76.3623 63 -75.4423 64 -76.2363 65 -75.9227
66 -76.7152 67 -76.4827 68 -76.1705 69 -75.9260 70 -76.4070
71 -75.9836 72 -76.1782 73 -75.9772 74 -76.3358 75 -75.9869
76 -76.4994 77 -76.0346 78 -76.1449 79 -75.4404 80 -75.8565
81 -75.9056 82 -76.3411 83 -76.4884 84 -75.9620 85 -75.9527
86 -76.7339 87 -75.9936 88 -76.3134 89 -75.9898 90 -76.2211
91 -75.9262 92 -76.0062 93 -75.9373 94 -75.9225 95 -76.2364
96 -76.2149 97 -76.1037 98 -76.1642 99 -75.6492 100 -75.7767
101 -76.1582 102 -38.9342 103 -40.6830 104 -38.9478 105 -40.6632
106 -38.9166 107 -40.7092 108 -38.9352 109 -40.7166 110 -40.1810
111 -40.2108 112 -40.3525 113 -40.0202 114 -39.8097 115 -40.2175
116 -40.7166 117 -40.3355
E-fermi : -2.2822 XC(G=0): -6.1328 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1931 2.00000
2 -21.6605 2.00000
3 -21.5955 2.00000
4 -21.4977 2.00000
5 -21.4757 2.00000
6 -21.3791 2.00000
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100 -8.5975 2.00000
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103 -8.4266 2.00000
104 -8.3926 2.00000
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171 -4.9016 2.00000
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194 -4.3897 2.00000
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198 -4.3258 2.00000
199 -4.3035 2.00000
200 -4.2526 2.00000
201 -4.2293 2.00000
202 -4.1933 2.00000
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206 -4.1012 2.00000
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212 -4.0032 2.00000
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215 -3.8753 2.00000
216 -3.8440 2.00000
217 -3.8413 2.00000
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219 -3.7715 2.00000
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221 -3.7385 2.00000
222 -3.7323 2.00000
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227 -3.5899 2.00000
228 -3.5802 2.00000
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235 -3.4565 2.00000
236 -3.4234 2.00000
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238 -3.3779 2.00000
239 -3.3604 2.00000
240 -3.3447 2.00000
241 -3.3382 2.00000
242 -3.3054 2.00000
243 -3.2771 2.00000
244 -3.2613 2.00000
245 -3.2253 2.00000
246 -3.2183 2.00000
247 -3.1748 2.00000
248 -3.1519 2.00000
249 -3.1363 2.00000
250 -3.1276 2.00000
251 -3.1162 2.00000
252 -3.0967 2.00000
253 -3.0591 2.00000
254 -3.0502 2.00000
255 -3.0260 2.00000
256 -2.9846 2.00001
257 -2.9745 2.00001
258 -2.9401 2.00003
259 -2.9346 2.00004
260 -2.9256 2.00005
261 -2.9174 2.00007
262 -2.8867 2.00016
263 -2.8601 2.00034
264 -2.8412 2.00056
265 -2.8267 2.00081
266 -2.8217 2.00091
267 -2.7476 2.00484
268 -2.7267 2.00730
269 -2.6816 2.01614
270 -2.6537 2.02462
271 -2.6334 2.03232
272 -2.5845 2.05427
273 -2.5276 2.07091
274 -2.5177 2.07019
275 -2.4794 2.04728
276 -2.4727 2.03906
277 -2.4343 1.95863
278 -2.4152 1.89442
279 -2.3861 1.76139
280 -2.3728 1.68684
281 2.6694 -0.00000
282 3.1226 0.00000
283 3.6568 0.00000
284 4.0302 0.00000
285 4.3772 0.00000
286 4.3969 0.00000
287 4.4838 0.00000
288 4.5996 0.00000
289 4.6361 0.00000
290 4.8272 0.00000
291 4.9177 0.00000
292 5.0058 0.00000
293 5.1079 0.00000
294 5.2573 0.00000
295 5.3028 0.00000
296 5.3625 0.00000
297 5.4104 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57485.03523 57576.09481-69000.56126 -9.33612 312.51545 -186.61748
Hartree 67621.00926 67328.95127-56871.97992 19.93441 300.81049 -73.13791
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VOLUME and BASIS-vectors are now :
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0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.417E+01 -.973E-03 0.407E-03 -.735E-03
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0.263E+02 -.438E+01 -.195E+03 -.308E+02 0.183E+01 0.202E+03 0.434E+01 0.256E+01 -.650E+01 -.791E-04 -.117E-03 0.549E-03
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0.428E+02 -.754E+02 -.203E+03 -.457E+02 0.809E+02 0.211E+03 0.252E+01 -.507E+01 -.694E+01 0.451E-03 -.542E-03 0.338E-03
-----------------------------------------------------------------------------------------------
-.895E+02 -.859E+02 0.373E+02 0.171E-12 0.782E-12 -.102E-11 0.895E+02 0.859E+02 -.374E+02 0.427E-02 -.326E-02 0.109E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.029261 0.055624 0.026737
3.58959 1.21708 7.20073 -0.063955 -0.048515 0.038317
2.96041 0.86786 14.27103 0.103294 -0.004139 0.131611
0.92656 3.88259 3.51145 -0.026160 0.000118 0.095055
0.85831 3.73111 10.84176 -0.078077 0.290089 -0.580775
3.37277 3.62283 5.36114 0.019075 0.005205 0.083466
3.33163 3.42459 12.60556 0.110269 -0.157205 -0.294416
1.20356 6.15965 8.95365 -0.037656 -0.129735 0.106675
3.64701 6.09212 7.18926 0.033495 0.016413 0.112916
3.10425 5.83007 14.41289 0.286745 0.081916 1.034782
1.05408 8.74028 3.43899 0.014114 0.005507 0.104070
0.80825 8.54511 10.86511 0.307098 -0.090293 -0.044045
3.45220 8.50379 5.35799 -0.000188 -0.042454 0.103880
3.32120 8.18359 12.62713 -0.048804 0.370866 -0.190663
6.03615 1.69686 9.06506 0.060178 -0.083430 -0.218121
8.42030 0.97298 7.22532 0.078541 0.005421 0.011389
7.92095 1.18972 14.44855 -0.141691 -0.015537 0.071341
5.76205 3.60490 3.48479 0.008543 0.022439 0.093338
5.79472 4.14746 10.80471 -0.241590 0.848482 -0.326637
8.20043 3.39586 5.38124 0.033358 -0.008477 0.102906
8.11467 3.44551 12.56124 0.039246 0.015469 -0.018658
6.10805 6.62384 9.02796 -0.054132 -0.061207 0.114680
8.48264 5.90085 7.15209 -0.011611 0.032985 0.091623
7.92054 6.38756 15.29054 -0.051780 0.234375 0.102892
5.83325 8.48218 3.46283 -0.003042 0.017748 0.099185
5.69748 9.02149 10.85720 0.397116 -0.655614 0.524346
8.29882 8.29484 5.30974 0.011850 -0.013694 0.135260
8.14585 8.34471 12.77099 -0.038788 -0.070968 0.021625
9.39732 3.78400 15.24311 0.075074 0.009853 -0.003315
5.30106 2.14126 15.29895 -0.090834 0.006527 -0.049246
5.88572 4.85435 16.86898 0.406583 -0.202897 -0.058225
0.64439 0.17696 2.42622 -0.009853 -0.008838 -0.037067
0.74100 0.30869 10.27768 -0.121873 -0.007098 -0.060031
2.88448 2.37469 6.29324 -0.005032 0.044554 -0.026837
2.97757 1.83712 12.94832 -0.002151 0.211724 0.038403
1.45151 2.64674 2.52576 0.007223 0.004821 -0.047048
1.46876 2.72366 9.72716 -0.040926 -0.084147 -0.029213
4.02164 4.79926 6.28100 0.008861 -0.111113 -0.062663
3.46361 4.31674 13.97206 0.020475 -0.171294 -0.052119
4.47974 3.03892 4.31776 0.059906 -0.021748 -0.056521
4.31661 3.68215 11.26569 -0.589461 -0.640130 1.567555
2.11706 4.27240 4.55941 -0.074967 0.019042 -0.060154
1.88333 3.96026 12.04809 0.026476 0.026891 0.140278
2.55190 0.71329 8.35220 0.040179 -0.001916 -0.030833
1.47109 0.72123 14.92566 0.020805 0.013602 -0.026778
0.08341 1.43866 7.87971 -0.027016 0.021401 -0.041881
8.73221 2.25438 15.41288 -0.035832 0.012560 0.033466
0.44175 5.09899 2.57529 0.005639 -0.001215 -0.023880
0.63773 5.16482 10.10864 -0.228586 0.105004 -0.313784
2.95125 7.26048 6.28911 -0.024283 0.084148 -0.071601
3.66039 6.70649 13.16222 0.119661 0.054932 -0.235143
1.56248 7.45987 2.50371 0.003361 -0.016007 -0.039362
1.35048 7.61258 9.66019 -0.037796 0.075355 0.037139
4.05657 9.69745 6.29069 0.017217 -0.066929 -0.048888
3.63434 9.19289 13.86688 -0.031847 -0.005493 -0.043905
4.59099 7.91576 4.35308 0.065398 0.007095 -0.049135
4.23281 8.50859 11.33557 0.332863 0.134093 -0.318288
2.22236 9.13945 4.50719 -0.072161 0.020037 -0.062470
1.77479 8.44617 12.17499 0.014202 -0.049862 0.040917
2.64685 5.65476 8.40204 0.021447 0.021456 -0.054039
0.22681 6.28753 7.66557 0.004702 0.041487 -0.054971
9.06781 5.29476 15.88108 -0.357140 -0.028685 -0.008916
5.38392 9.65427 2.45359 0.029552 -0.018409 -0.033640
5.55520 0.81078 10.34841 0.079719 -0.056192 0.250578
7.91224 1.92803 6.01403 -0.024686 0.067514 -0.033784
7.62242 1.94969 13.02250 -0.024085 0.056852 0.004357
6.28554 2.33641 2.54176 -0.005521 -0.008306 -0.038963
6.36658 3.19261 9.61539 0.062146 -0.052583 0.185811
8.51294 4.36385 6.64820 -0.005906 -0.107576 -0.089861
8.93202 4.18720 13.73225 -0.062300 0.001885 -0.001388
9.44878 3.23774 4.36018 0.096225 -0.016347 -0.081049
9.16950 3.21020 11.41731 1.214871 -0.286331 -1.800764
6.92645 3.97821 4.56292 -0.072932 0.022004 -0.056378
6.83126 4.25709 12.05351 0.001413 0.022345 0.077871
7.34095 0.97883 8.43504 -0.099773 0.030378 0.064833
6.50368 0.94685 15.26242 -0.142829 0.447216 0.127467
4.89956 1.84076 7.92183 0.038543 0.013977 0.049467
3.84445 1.44037 15.53336 0.154502 0.154823 0.008837
5.34721 4.79373 2.48188 0.014867 0.010405 -0.053265
5.67529 5.67096 10.26805 -0.180046 0.034984 -0.309222
7.99725 6.80777 5.89551 -0.018639 0.074104 -0.070389
8.06274 7.00033 13.73927 -0.159492 -0.093106 0.191717
6.32564 7.19929 2.52386 0.010437 -0.001434 -0.036200
6.26555 8.12359 9.63228 -0.017590 0.108412 -0.067609
8.61515 9.23336 6.60173 0.004427 -0.080360 -0.068717
8.63009 9.53710 13.90383 -0.028347 -0.014432 0.024472
9.54610 8.16156 4.28925 0.097170 -0.006188 -0.077398
9.07397 8.10290 11.39116 -0.760580 0.239604 1.790414
7.02883 8.89158 4.49465 -0.087769 0.051609 -0.082055
6.70912 8.84999 12.16492 0.003549 0.007923 0.076145
7.51065 6.08997 8.43386 0.003111 -0.017642 -0.031233
6.48315 5.60653 15.51051 0.322584 0.382473 0.168075
5.01577 6.66898 7.83504 -0.033352 0.012915 -0.082472
3.89730 6.03846 15.86846 0.180342 -0.939620 -1.786809
5.45004 3.35104 16.37076 -0.419826 -0.408334 -0.230266
5.29519 2.67377 13.72909 -0.023498 0.061277 0.148532
8.09887 7.61468 16.38190 -0.063299 -0.132441 -0.107571
1.17957 3.55938 15.75195 -0.023657 0.017688 -0.017229
1.57021 6.32296 14.60224 -0.224265 0.106057 -0.119829
7.13963 4.39884 17.86111 0.103556 -0.363266 0.138204
4.95342 5.67599 17.97434 -0.566196 0.147349 -1.430518
0.95210 1.12076 2.52247 -0.001077 -0.006456 0.006663
1.89314 2.93082 1.70904 0.006601 -0.012136 0.021906
0.88183 5.99330 2.57623 -0.001104 -0.010343 0.012224
1.99364 7.70856 1.66965 0.000897 -0.009188 0.037149
5.71907 0.84666 2.54068 0.000817 -0.015750 -0.011133
6.66177 2.60193 1.68657 0.001602 -0.006394 0.026637
5.72170 5.71592 2.54705 0.005228 -0.008861 0.009578
6.71525 7.45201 1.67072 0.007834 -0.012169 0.033368
5.98520 2.25107 13.16738 -0.065544 -0.010070 0.089070
0.79300 0.16532 14.49283 -0.021318 -0.011291 -0.007013
7.49645 8.37362 16.28758 0.037760 -0.037453 0.010548
1.43114 2.61182 15.77595 -0.003786 0.010797 -0.006917
1.07784 6.00440 15.37930 -0.116787 0.010899 0.078852
7.88946 4.98579 17.98394 0.412579 0.380441 0.023995
5.20101 5.59110 18.88428 0.589397 -0.303414 1.136628
3.60209 6.58900 16.58782 -0.402023 0.453558 0.514051
-----------------------------------------------------------------------------------
total drift: 0.011758 0.010517 0.058310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2762529968 eV
energy without entropy= -846.4207182347 energy(sigma->0) = -846.32440808
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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 0.630 0.984 0.500 2.114
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.604 0.917 0.462 1.983
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.984 0.500 2.112
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.525 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.473 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.615 0.918 0.443 1.975
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.599 0.891 0.432 1.921
29 0.623 0.951 0.469 2.043
30 0.619 0.950 0.472 2.041
31 0.610 0.924 0.455 1.989
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.970 0.006 4.213
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.998 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.235 2.971 0.005 4.212
42 1.234 2.991 0.005 4.230
43 1.237 3.003 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.202
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.997 0.006 4.242
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 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 2.994 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.945 0.006 4.193
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 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 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 3.001 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.940 0.007 4.189
77 1.231 3.006 0.005 4.241
78 1.242 2.969 0.007 4.218
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.958 0.006 4.205
93 1.230 3.008 0.005 4.243
94 1.236 2.981 0.010 4.227
95 1.227 2.994 0.004 4.225
96 1.246 2.976 0.010 4.232
97 1.244 2.949 0.011 4.203
98 1.246 2.955 0.011 4.212
99 1.243 2.971 0.011 4.225
100 1.245 2.958 0.011 4.213
101 1.244 2.964 0.011 4.220
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 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.157 0.006 0.000 0.163
116 0.161 0.006 0.000 0.168
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.12 239.20 16.04 363.36
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): 1070.552
User time (sec): 849.445
System time (sec): 221.107
Elapsed time (sec): 1071.205
Maximum memory used (kb): 947296.
Average memory used (kb): N/A
Minor page faults: 350425
Major page faults: 0
Voluntary context switches: 26815