./iterations/neb0_image08_iter8_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 21:52:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 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 0.341 0.350 0.537- 43 1.64 39 1.64 35 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 0.320 0.597 0.616- 39 1.63 99 1.63 51 1.65 94 1.69
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 0.340 0.841 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 76 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 0.354 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 0.817 0.658 0.652- 97 1.64 92 1.65 82 1.66 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 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.215 0.652- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.607 0.494 0.718- 92 1.67 95 1.67 100 1.69 101 1.83
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 0.441 0.596- 10 1.63 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 1.67
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 0.075 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 0.688 0.561- 14 1.61 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 1.63
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 0.932 0.544 0.677- 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 1.64
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 0.916 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 0.515- 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 0.395 0.148 0.663- 30 1.62 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 0.826 0.719 0.586- 28 1.65 24 1.66
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 0.673 0.571 0.661- 24 1.65 31 1.67
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.397 0.622 0.679- 117 0.94 10 1.69
95 0.567 0.334 0.699- 30 1.61 31 1.67
96 0.544 0.275 0.587- 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 1.62
99 0.161 0.650 0.623- 114 0.98 10 1.63
100 0.740 0.444 0.760- 115 0.99 31 1.69
101 0.502 0.592 0.769- 116 1.09 31 1.83
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 0.563- 96 0.98
111 0.081 0.018 0.619- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.818 0.506 0.767- 100 0.99
116 0.542 0.566 0.811- 101 1.09
117 0.370 0.684 0.708- 94 0.94
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
0.304130110 0.089239590 0.609300110
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341014560 0.349708090 0.537112520
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319724090 0.597486920 0.615540240
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340478360 0.840781320 0.538881640
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812776510 0.121730420 0.616585110
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832920210 0.353569690 0.536165930
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816830020 0.657541010 0.652446110
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835887170 0.856263980 0.545101950
0.964751140 0.388402860 0.650518470
0.544591830 0.215243840 0.652340120
0.607261500 0.494247990 0.718070300
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306301740 0.188120850 0.552758540
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354637360 0.441119630 0.595550210
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192614410 0.406098340 0.514328750
0.261885800 0.073200270 0.356510000
0.151064720 0.074622950 0.636984690
0.008559350 0.147641230 0.336342060
0.896048870 0.231136120 0.657731730
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375059370 0.687756420 0.560661660
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372579790 0.943247520 0.591977920
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181644070 0.867272830 0.519714920
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932392530 0.544271970 0.677370830
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781732370 0.200252070 0.555810700
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915728670 0.429718020 0.586213980
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700742460 0.436863220 0.514654810
0.753356380 0.100451130 0.360046030
0.668155630 0.096082040 0.651335950
0.502812360 0.188906410 0.338139770
0.394606410 0.148234670 0.663125300
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826234960 0.719006630 0.586447100
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885627420 0.978371420 0.593391000
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688292630 0.908346270 0.519390250
0.770772090 0.624976230 0.359995680
0.672954160 0.571309100 0.660538860
0.514737690 0.684396840 0.334435130
0.397295830 0.622438230 0.679288150
0.566504090 0.333791450 0.699095240
0.544191790 0.275444410 0.586738270
0.830864370 0.781587520 0.699147460
0.120920750 0.365117960 0.672230710
0.161316400 0.649618310 0.622706640
0.739546670 0.444046940 0.759843940
0.502447270 0.591718010 0.768553810
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
0.614047510 0.231924500 0.562528410
0.081475530 0.017532660 0.618552510
0.769532080 0.859689470 0.695313440
0.146385370 0.267814890 0.673145820
0.109857850 0.616240870 0.655722780
0.817932490 0.505786300 0.767374210
0.541713860 0.566380170 0.810995880
0.370118000 0.683934230 0.708176580
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
0.30413011 0.08923959 0.60930011
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34101456 0.34970809 0.53711252
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31972409 0.59748692 0.61554024
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34047836 0.84078132 0.53888164
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81277651 0.12173042 0.61658511
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83292021 0.35356969 0.53616593
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81683002 0.65754101 0.65244611
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83588717 0.85626398 0.54510195
0.96475114 0.38840286 0.65051847
0.54459183 0.21524384 0.65234012
0.60726150 0.49424799 0.71807030
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30630174 0.18812085 0.55275854
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35463736 0.44111963 0.59555021
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19261441 0.40609834 0.51432875
0.26188580 0.07320027 0.35651000
0.15106472 0.07462295 0.63698469
0.00855935 0.14764123 0.33634206
0.89604887 0.23113612 0.65773173
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37505937 0.68775642 0.56066166
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37257979 0.94324752 0.59197792
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18164407 0.86727283 0.51971492
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93239253 0.54427197 0.67737083
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78173237 0.20025207 0.55581070
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91572867 0.42971802 0.58621398
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70074246 0.43686322 0.51465481
0.75335638 0.10045113 0.36004603
0.66815563 0.09608204 0.65133595
0.50281236 0.18890641 0.33813977
0.39460641 0.14823467 0.66312530
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82623496 0.71900663 0.58644710
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88562742 0.97837142 0.59339100
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68829263 0.90834627 0.51939025
0.77077209 0.62497623 0.35999568
0.67295416 0.57130910 0.66053886
0.51473769 0.68439684 0.33443513
0.39729583 0.62243823 0.67928815
0.56650409 0.33379145 0.69909524
0.54419179 0.27544441 0.58673827
0.83086437 0.78158752 0.69914746
0.12092075 0.36511796 0.67223071
0.16131640 0.64961831 0.62270664
0.73954667 0.44404694 0.75984394
0.50244727 0.59171801 0.76855381
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
0.61404751 0.23192450 0.56252841
0.08147553 0.01753266 0.61855251
0.76953208 0.85968947 0.69531344
0.14638537 0.26781489 0.67314582
0.10985785 0.61624087 0.65572278
0.81793249 0.50578630 0.76737421
0.54171386 0.56638017 0.81099588
0.37011800 0.68393423 0.70817658
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96354111 0.86957912 14.27448800
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32295500 3.40766754 12.58330024
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11549384 5.82210374 14.42067977
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31773009 8.19284223 12.62474662
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91995440 1.18618017 14.44515865
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11624106 3.44529620 12.56112383
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95945310 6.40729001 15.28529868
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14515207 8.34371023 12.77047405
9.40084383 3.78472176 15.24013855
5.30667706 2.09740485 15.28281558
5.91735038 4.81611057 16.82272121
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98470217 1.83310976 12.94985019
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45569992 4.29841083 13.95235974
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87689645 3.95715218 12.04952937
2.55189904 0.71328685 8.35220220
1.47202297 0.72714990 14.92307348
0.08340505 1.43866339 7.87971415
8.73138692 2.25226432 15.40912850
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65469852 6.70171864 13.13500196
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63053670 9.19130567 13.86866928
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76999794 8.45098398 12.17571484
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08553118 5.30356024 15.86922705
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61745037 1.95132025 13.02135522
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92315319 4.18730990 13.73363353
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82825877 4.25693501 12.05716820
7.34094564 0.97882796 8.43504318
6.51072227 0.93625414 15.25929021
4.89956454 1.84076451 7.92183033
3.84517113 1.44444606 15.53548733
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05109785 7.00623068 13.73909500
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62983698 9.53356420 13.90177446
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70694364 8.85121673 12.16810857
7.51064989 6.08996838 8.43386359
6.55748068 5.56701869 15.47489304
5.01576877 6.66898182 7.83503921
3.87137770 6.06523729 15.91414541
5.52019713 3.25257070 16.37817957
5.30277894 2.68401847 13.74591643
8.09620830 7.61603890 16.37940297
1.17829048 3.55782624 15.74880596
1.57191862 6.33008869 14.58857190
7.20637941 4.32693548 17.80138068
4.89600698 5.76588964 18.00543272
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
5.98347543 2.25994654 13.17873558
0.79392364 0.17084385 14.49125027
7.49856684 8.37708930 16.28958077
1.42642589 2.60967399 15.77024486
1.07049004 6.00484823 15.36206346
7.97019592 4.92854356 17.97779743
5.27863320 5.51898962 18.99975196
3.60654823 6.66447400 16.59093430
--------------------------------------------------------------------------------------------------------
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) : 0.4229456E+04 (-0.2385205E+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 = 46083.89839136
-Hartree energ DENC = -76205.26755886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22904918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02151938
eigenvalues EBANDS = -1921.48508084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.45623663 eV
energy without entropy = 4229.43471725 energy(sigma->0) = 4229.44906350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4652710E+04 (-0.4552709E+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 = 46083.89839136
-Hartree energ DENC = -76205.26755886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22904918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01898509
eigenvalues EBANDS = -6574.19233748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.25355430 eV
energy without entropy = -423.27253940 energy(sigma->0) = -423.25988267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5180840E+03 (-0.5157896E+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 = 46083.89839136
-Hartree energ DENC = -76205.26755886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22904918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163557
eigenvalues EBANDS = -7092.26895590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.33752225 eV
energy without entropy = -941.34915782 energy(sigma->0) = -941.34140077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1254261E+02 (-0.1249499E+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 = 46083.89839136
-Hartree energ DENC = -76205.26755886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22904918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160189
eigenvalues EBANDS = -7104.81153214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.88013217 eV
energy without entropy = -953.89173406 energy(sigma->0) = -953.88399946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4151922E+00 (-0.4146453E+00)
number of electron 560.0000382 magnetization
augmentation part 51.8405607 magnetization
Broyden mixing:
rms(total) = 0.80968E+01 rms(broyden)= 0.80912E+01
rms(prec ) = 0.84093E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -76205.26755886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22904918
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160161
eigenvalues EBANDS = -7105.22672407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.29532438 eV
energy without entropy = -954.30692599 energy(sigma->0) = -954.29919158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1077576E+03 (-0.4704876E+02)
number of electron 560.0000319 magnetization
augmentation part 42.1709955 magnetization
Broyden mixing:
rms(total) = 0.37502E+01 rms(broyden)= 0.37478E+01
rms(prec ) = 0.37830E+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 = 46083.89839136
-Hartree energ DENC = -77518.22283464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.93913006
PAW double counting = 45751.66165125 -45354.91680214
entropy T*S EENTRO = 0.01200903
eigenvalues EBANDS = -5744.62644687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53773095 eV
energy without entropy = -846.54973998 energy(sigma->0) = -846.54173396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4636539E+00 (-0.1426882E+01)
number of electron 560.0000317 magnetization
augmentation part 41.5152798 magnetization
Broyden mixing:
rms(total) = 0.14589E+01 rms(broyden)= 0.14587E+01
rms(prec ) = 0.14874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.2744 1.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -77729.97974713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.76720397
PAW double counting = 65134.84869679 -64737.69317980
entropy T*S EENTRO = 0.01313671
eigenvalues EBANDS = -5543.64574989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07407700 eV
energy without entropy = -846.08721371 energy(sigma->0) = -846.07845590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3511803E+00 (-0.9271300E-01)
number of electron 560.0000319 magnetization
augmentation part 41.7167386 magnetization
Broyden mixing:
rms(total) = 0.59731E+00 rms(broyden)= 0.59730E+00
rms(prec ) = 0.61529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5600
1.0852 1.0852 2.5096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -77835.57188270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.76011946
PAW double counting = 75044.35687825 -74647.25085012
entropy T*S EENTRO = 0.01348911
eigenvalues EBANDS = -5441.64621308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72289672 eV
energy without entropy = -845.73638584 energy(sigma->0) = -845.72739309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6800169E-01 (-0.4209222E-01)
number of electron 560.0000319 magnetization
augmentation part 41.6468438 magnetization
Broyden mixing:
rms(total) = 0.88208E-01 rms(broyden)= 0.88165E-01
rms(prec ) = 0.10103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.5144 1.0340 1.0340 1.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -77970.37747985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.64178806
PAW double counting = 82876.66342239 -82480.09476991
entropy T*S EENTRO = 0.01323440
eigenvalues EBANDS = -5312.11665247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65489503 eV
energy without entropy = -845.66812943 energy(sigma->0) = -845.65930650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5177079E-02 (-0.6561641E-02)
number of electron 560.0000318 magnetization
augmentation part 41.6065032 magnetization
Broyden mixing:
rms(total) = 0.57076E-01 rms(broyden)= 0.57046E-01
rms(prec ) = 0.68258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.5565 1.6900 1.0232 1.0232 0.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -77997.43497267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16981789
PAW double counting = 82384.41302978 -81987.80791333
entropy T*S EENTRO = 0.01330212
eigenvalues EBANDS = -5285.61854409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64971795 eV
energy without entropy = -845.66302008 energy(sigma->0) = -845.65415200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6773430E-02 (-0.7188444E-03)
number of electron 560.0000318 magnetization
augmentation part 41.6178807 magnetization
Broyden mixing:
rms(total) = 0.30996E-01 rms(broyden)= 0.30992E-01
rms(prec ) = 0.43171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
2.4989 2.2936 1.0165 1.0165 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78013.50843895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.32296237
PAW double counting = 82166.40028919 -81769.70647447
entropy T*S EENTRO = 0.01358597
eigenvalues EBANDS = -5269.78043099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64294453 eV
energy without entropy = -845.65653050 energy(sigma->0) = -845.64747318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6086326E-02 (-0.7145170E-03)
number of electron 560.0000318 magnetization
augmentation part 41.6184874 magnetization
Broyden mixing:
rms(total) = 0.12724E-01 rms(broyden)= 0.12710E-01
rms(prec ) = 0.24292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
3.0044 2.5109 1.1592 1.1592 0.9315 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78035.93826332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47615865
PAW double counting = 81848.52776586 -81451.76437331
entropy T*S EENTRO = 0.01423396
eigenvalues EBANDS = -5247.56794240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63685820 eV
energy without entropy = -845.65109216 energy(sigma->0) = -845.64160285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.6215860E-03 (-0.4984830E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6238240 magnetization
Broyden mixing:
rms(total) = 0.15010E-01 rms(broyden)= 0.15001E-01
rms(prec ) = 0.20157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
3.1399 2.5366 1.1359 1.1359 1.2445 1.1274 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78054.82761031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57226947
PAW double counting = 81754.22263905 -81357.40888283
entropy T*S EENTRO = 0.01542659
eigenvalues EBANDS = -5228.82564094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63623661 eV
energy without entropy = -845.65166320 energy(sigma->0) = -845.64137881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3143708E-02 (-0.3743753E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6213935 magnetization
Broyden mixing:
rms(total) = 0.10243E-01 rms(broyden)= 0.10228E-01
rms(prec ) = 0.13874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
3.3807 2.5217 1.8355 1.0609 1.0609 0.9955 0.9955 1.0556 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78065.84778199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60869061
PAW double counting = 81818.46012399 -81421.65288041
entropy T*S EENTRO = 0.01692103
eigenvalues EBANDS = -5217.84001590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63938032 eV
energy without entropy = -845.65630135 energy(sigma->0) = -845.64502066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3601137E-02 (-0.9760163E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6207212 magnetization
Broyden mixing:
rms(total) = 0.56017E-02 rms(broyden)= 0.55712E-02
rms(prec ) = 0.84785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
4.1425 2.6329 2.3526 1.0488 1.0488 1.0080 1.0080 1.0385 1.0385 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78075.71110917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63577072
PAW double counting = 81881.98819806 -81485.18347128
entropy T*S EENTRO = 0.01955805
eigenvalues EBANDS = -5208.00749018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64298146 eV
energy without entropy = -845.66253951 energy(sigma->0) = -845.64950081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.2219009E-02 (-0.8994593E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6194698 magnetization
Broyden mixing:
rms(total) = 0.10266E-01 rms(broyden)= 0.10199E-01
rms(prec ) = 0.12889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
4.8141 2.7887 2.4472 1.0601 1.0601 1.1139 1.1139 0.8963 0.9653 0.9653
0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78082.41211459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64956400
PAW double counting = 81906.76991791 -81509.96917442
entropy T*S EENTRO = 0.02482126
eigenvalues EBANDS = -5201.32377698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64520047 eV
energy without entropy = -845.67002173 energy(sigma->0) = -845.65347422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4874720E-03 (-0.4606921E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6180771 magnetization
Broyden mixing:
rms(total) = 0.69415E-02 rms(broyden)= 0.69096E-02
rms(prec ) = 0.83727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
4.9066 2.7814 2.4525 1.0581 1.0581 1.1212 1.1212 0.9026 0.9615 0.9615
0.9367 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78082.97333079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65764190
PAW double counting = 81927.71201792 -81530.91476578
entropy T*S EENTRO = 0.02030607
eigenvalues EBANDS = -5200.76311961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64568794 eV
energy without entropy = -845.66599401 energy(sigma->0) = -845.65245663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4752021E-03 (-0.2591318E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6179052 magnetization
Broyden mixing:
rms(total) = 0.66959E-02 rms(broyden)= 0.66874E-02
rms(prec ) = 0.79594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
5.0797 2.7633 2.4614 1.1930 1.0556 1.0556 1.1078 1.1078 0.8837 0.9725
0.9725 0.5916 0.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78083.05778344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65666103
PAW double counting = 81925.55320560 -81528.75577965
entropy T*S EENTRO = 0.01928193
eigenvalues EBANDS = -5200.67731096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64616314 eV
energy without entropy = -845.66544507 energy(sigma->0) = -845.65259045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.4828943E-03 (-0.3715274E-05)
number of electron 560.0000319 magnetization
augmentation part 41.6182805 magnetization
Broyden mixing:
rms(total) = 0.55338E-02 rms(broyden)= 0.55259E-02
rms(prec ) = 0.66400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6721
5.9433 1.6451 2.8489 2.4841 1.3448 1.3448 1.0198 1.0198 1.1426 1.1426
0.9311 0.9311 0.8942 0.7173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78082.84572399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65216183
PAW double counting = 81923.06070264 -81526.26211882
entropy T*S EENTRO = 0.01800793
eigenvalues EBANDS = -5200.88523798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64664604 eV
energy without entropy = -845.66465397 energy(sigma->0) = -845.65264868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.2102838E-02 (-0.6313861E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6188215 magnetization
Broyden mixing:
rms(total) = 0.60962E-02 rms(broyden)= 0.60642E-02
rms(prec ) = 0.68123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
5.9247 1.6805 2.8522 2.4830 1.3471 1.3471 1.0031 1.0031 1.1506 1.1506
0.9455 0.9455 0.8934 0.7115 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.98665976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63785622
PAW double counting = 81913.62935950 -81516.83070401
entropy T*S EENTRO = 0.01458587
eigenvalues EBANDS = -5201.72874905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64874887 eV
energy without entropy = -845.66333474 energy(sigma->0) = -845.65361083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.3330692E-03 (-0.8759925E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6193109 magnetization
Broyden mixing:
rms(total) = 0.88814E-02 rms(broyden)= 0.88785E-02
rms(prec ) = 0.97229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
5.9280 1.6723 2.8523 2.4828 1.3497 1.3497 1.0107 1.0107 1.1491 1.1491
0.9416 0.9416 0.8935 0.7018 0.2569 0.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.61201372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63794731
PAW double counting = 81912.94268848 -81516.14428776
entropy T*S EENTRO = 0.01419448
eigenvalues EBANDS = -5202.10317308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64908194 eV
energy without entropy = -845.66327642 energy(sigma->0) = -845.65381344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.2961112E-04 (-0.4764488E-05)
number of electron 560.0000319 magnetization
augmentation part 41.6194439 magnetization
Broyden mixing:
rms(total) = 0.92039E-02 rms(broyden)= 0.92038E-02
rms(prec ) = 0.10001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
5.9267 1.6671 2.8496 2.4831 1.3428 1.3428 1.0083 1.0083 1.1492 1.1492
0.9446 0.9446 0.8916 0.7095 0.1999 0.1994 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.82522821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63648425
PAW double counting = 81912.37302757 -81515.57436602
entropy T*S EENTRO = 0.01438511
eigenvalues EBANDS = -5201.88891738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64905233 eV
energy without entropy = -845.66343744 energy(sigma->0) = -845.65384737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2653099E-04 (-0.3375449E-06)
number of electron 560.0000319 magnetization
augmentation part 41.6194435 magnetization
Broyden mixing:
rms(total) = 0.91038E-02 rms(broyden)= 0.91038E-02
rms(prec ) = 0.99018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
5.9207 2.8559 1.6228 2.4810 1.3051 1.3051 1.1624 1.1624 0.9960 0.9960
0.9468 0.9468 0.8948 0.6374 0.7181 0.4291 0.4291 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.77068448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63627581
PAW double counting = 81912.46912799 -81515.67052332
entropy T*S EENTRO = 0.01433892
eigenvalues EBANDS = -5201.94317613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64907886 eV
energy without entropy = -845.66341779 energy(sigma->0) = -845.65385850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1436492E-04 (-0.6574174E-07)
number of electron 560.0000319 magnetization
augmentation part 41.6194602 magnetization
Broyden mixing:
rms(total) = 0.90769E-02 rms(broyden)= 0.90769E-02
rms(prec ) = 0.98711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
5.9194 2.8562 2.4805 1.7168 1.3148 1.3148 1.1607 1.1607 0.9953 0.9953
0.9517 0.9517 0.8946 0.7093 0.7093 0.7325 0.4831 0.4831 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.81320402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63627508
PAW double counting = 81912.29611430 -81515.49754561
entropy T*S EENTRO = 0.01437561
eigenvalues EBANDS = -5201.90064222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64906450 eV
energy without entropy = -845.66344011 energy(sigma->0) = -845.65385637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1069678E-03 (-0.1138325E-05)
number of electron 560.0000319 magnetization
augmentation part 41.6195392 magnetization
Broyden mixing:
rms(total) = 0.84078E-02 rms(broyden)= 0.84076E-02
rms(prec ) = 0.91803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
6.2587 2.2199 2.2199 2.9174 2.4798 0.9523 0.9523 1.5291 1.2880 1.2880
1.0299 1.0299 1.1508 0.9596 0.9596 0.9276 0.8535 0.6108 0.6108 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78082.23456692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63690793
PAW double counting = 81910.90924654 -81514.11105017
entropy T*S EENTRO = 0.01474983
eigenvalues EBANDS = -5201.47980709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64895753 eV
energy without entropy = -845.66370736 energy(sigma->0) = -845.65387414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) : 0.4849427E-03 (-0.1236281E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6200709 magnetization
Broyden mixing:
rms(total) = 0.11947E-01 rms(broyden)= 0.11878E-01
rms(prec ) = 0.13309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
6.4818 2.4489 2.4489 2.9696 2.4792 1.8291 0.9768 0.9768 1.2554 1.2554
1.0466 1.0466 1.1447 0.9601 0.9601 0.9249 0.8137 0.6248 0.6248 0.4616
0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78086.04399013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63875942
PAW double counting = 81896.70194169 -81499.90583216
entropy T*S EENTRO = 0.02183166
eigenvalues EBANDS = -5197.67674543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64847259 eV
energy without entropy = -845.67030425 energy(sigma->0) = -845.65574981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.7899982E-03 (-0.1673379E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6206273 magnetization
Broyden mixing:
rms(total) = 0.19881E-01 rms(broyden)= 0.19810E-01
rms(prec ) = 0.22684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
6.5100 2.2987 2.2987 2.9683 2.4893 1.8217 0.9733 0.9733 1.2302 1.2302
1.0537 1.0537 1.1217 0.9604 0.9604 0.9230 0.8198 0.6209 0.6209 0.5803
0.3751 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78087.69336877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63457891
PAW double counting = 81894.05790094 -81497.26124855
entropy T*S EENTRO = 0.02874945
eigenvalues EBANDS = -5196.02985692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64768259 eV
energy without entropy = -845.67643204 energy(sigma->0) = -845.65726574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.7264397E-03 (-0.4042632E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6199876 magnetization
Broyden mixing:
rms(total) = 0.10430E-01 rms(broyden)= 0.10391E-01
rms(prec ) = 0.11855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
6.6649 2.9839 1.5893 1.5433 1.5433 2.4709 1.9675 0.9871 0.9871 1.1088
1.1088 1.1931 1.1931 1.0267 1.0267 0.8993 0.8993 0.8294 0.8294 0.5651
0.5651 0.5874 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78086.37009347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63592742
PAW double counting = 81896.08721661 -81499.29031408
entropy T*S EENTRO = 0.02282791
eigenvalues EBANDS = -5197.34953577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64840903 eV
energy without entropy = -845.67123694 energy(sigma->0) = -845.65601833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) :-0.9773903E-03 (-0.8448772E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6188413 magnetization
Broyden mixing:
rms(total) = 0.44558E-02 rms(broyden)= 0.42086E-02
rms(prec ) = 0.48089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
7.2974 1.9130 3.2289 1.5436 1.5436 2.4989 2.4989 0.9331 0.9331 1.1872
1.1872 1.0147 1.0147 1.0690 1.0690 1.0670 1.0670 0.8351 0.8351 0.6499
0.6499 0.5853 0.5853 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78083.71916149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63861838
PAW double counting = 81900.74900109 -81503.95071470
entropy T*S EENTRO = 0.01593537
eigenvalues EBANDS = -5199.99862743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64938642 eV
energy without entropy = -845.66532179 energy(sigma->0) = -845.65469821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.7659408E-03 (-0.1146124E-03)
number of electron 560.0000319 magnetization
augmentation part 41.6185147 magnetization
Broyden mixing:
rms(total) = 0.60084E-02 rms(broyden)= 0.59843E-02
rms(prec ) = 0.67802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
7.4199 3.3590 1.9586 2.6625 2.4828 1.5547 1.5547 0.9029 0.9029 1.1609
1.1609 1.0170 1.0170 1.0807 1.0807 1.0656 1.0656 0.8714 0.8714 0.7147
0.6243 0.6243 0.6020 0.6020 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78082.54677929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63992320
PAW double counting = 81898.20751125 -81501.40814280
entropy T*S EENTRO = 0.01447306
eigenvalues EBANDS = -5201.17270012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65015236 eV
energy without entropy = -845.66462542 energy(sigma->0) = -845.65497671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1425119E-03 (-0.2816983E-04)
number of electron 560.0000319 magnetization
augmentation part 41.6187909 magnetization
Broyden mixing:
rms(total) = 0.69603E-02 rms(broyden)= 0.69588E-02
rms(prec ) = 0.77293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
7.5734 3.4519 1.9880 2.6753 2.5034 1.5467 1.5467 1.1505 1.1505 0.8677
0.8677 1.0573 1.0573 1.1152 1.1152 1.0299 1.0299 0.8928 0.8928 0.7375
0.7375 0.5897 0.5897 0.5877 0.5877 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78082.46952748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63886555
PAW double counting = 81896.41241335 -81499.61270064
entropy T*S EENTRO = 0.01438244
eigenvalues EBANDS = -5201.24929044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65029487 eV
energy without entropy = -845.66467731 energy(sigma->0) = -845.65508902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4059971E-04 (-0.6459629E-06)
number of electron 560.0000319 magnetization
augmentation part 41.6188103 magnetization
Broyden mixing:
rms(total) = 0.65332E-02 rms(broyden)= 0.65331E-02
rms(prec ) = 0.73439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
7.6211 3.6102 2.0220 2.7759 2.4932 1.5033 1.5033 1.3743 1.3743 0.9432
0.9432 1.0752 1.0752 1.1441 1.1441 1.0453 1.0453 0.8766 0.8766 0.8726
0.8726 0.7518 0.5876 0.5876 0.6109 0.6109 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78082.37754317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63855176
PAW double counting = 81894.76451069 -81497.96501331
entropy T*S EENTRO = 0.01432095
eigenvalues EBANDS = -5201.34072475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65033547 eV
energy without entropy = -845.66465642 energy(sigma->0) = -845.65510912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1801976E-03 (-0.5953389E-05)
number of electron 560.0000319 magnetization
augmentation part 41.6185417 magnetization
Broyden mixing:
rms(total) = 0.62269E-02 rms(broyden)= 0.62263E-02
rms(prec ) = 0.71590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
7.6085 3.6267 2.0279 2.7606 2.5040 1.4896 1.4896 1.3978 1.3978 0.9597
0.9597 1.0687 1.0687 1.1394 1.1394 1.0495 1.0495 0.8652 0.8652 0.8762
0.8762 0.7046 0.5879 0.5879 0.6046 0.6046 0.3762 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.73011163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64066076
PAW double counting = 81891.58137046 -81494.78234418
entropy T*S EENTRO = 0.01394499
eigenvalues EBANDS = -5201.98959842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65051567 eV
energy without entropy = -845.66446066 energy(sigma->0) = -845.65516400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.6376258E-04 (-0.2647355E-05)
number of electron 560.0000319 magnetization
augmentation part 41.6184410 magnetization
Broyden mixing:
rms(total) = 0.66158E-02 rms(broyden)= 0.66157E-02
rms(prec ) = 0.76097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
7.7184 3.6264 2.0179 2.7781 2.4540 1.4925 1.4925 0.9442 0.9442 1.3885
1.3885 0.6019 1.1037 1.1037 1.1289 1.1289 1.0725 1.0725 0.9406 0.9406
0.8747 0.8747 0.5931 0.5931 0.6310 0.6310 0.5966 0.5966 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.51592640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64098337
PAW double counting = 81891.43380706 -81494.63474320
entropy T*S EENTRO = 0.01381991
eigenvalues EBANDS = -5202.20408252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65057943 eV
energy without entropy = -845.66439934 energy(sigma->0) = -845.65518607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4048339E-04 (-0.6027031E-06)
number of electron 560.0000319 magnetization
augmentation part 41.6184929 magnetization
Broyden mixing:
rms(total) = 0.65085E-02 rms(broyden)= 0.65085E-02
rms(prec ) = 0.74749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
7.7021 3.6085 2.0388 2.7679 2.4501 1.4681 1.4681 1.4022 1.4022 0.9287
0.9287 0.8429 0.8429 1.0940 1.0940 1.1238 1.1238 1.0761 1.0761 0.9129
0.9129 0.8804 0.8804 0.5944 0.5944 0.6319 0.6319 0.6085 0.6085 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.70438647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64118019
PAW double counting = 81891.67154447 -81494.87265700
entropy T*S EENTRO = 0.01392567
eigenvalues EBANDS = -5202.01570817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65053895 eV
energy without entropy = -845.66446462 energy(sigma->0) = -845.65518084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.8291905E-04 ( 0.3272377E-07)
number of electron 560.0000319 magnetization
augmentation part 41.6184260 magnetization
Broyden mixing:
rms(total) = 0.68206E-02 rms(broyden)= 0.68206E-02
rms(prec ) = 0.78243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
7.7035 3.5882 2.0474 2.7643 2.4532 1.4037 1.4037 1.2017 1.2017 1.3961
1.3961 0.9088 0.9088 1.0889 1.0889 1.1145 1.1145 1.0768 1.0768 0.9327
0.9327 0.8836 0.8836 0.5942 0.5942 0.6287 0.6287 0.6289 0.5728 0.3763
0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.38387186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64090333
PAW double counting = 81891.27394963 -81494.47487655
entropy T*S EENTRO = 0.01375002
eigenvalues EBANDS = -5202.33603879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65062187 eV
energy without entropy = -845.66437189 energy(sigma->0) = -845.65520521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.3831925E-04 (-0.5462275E-07)
number of electron 560.0000319 magnetization
augmentation part 41.6184513 magnetization
Broyden mixing:
rms(total) = 0.66800E-02 rms(broyden)= 0.66800E-02
rms(prec ) = 0.76715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
7.7069 3.5799 2.0490 2.7561 2.4507 1.3796 1.3796 1.2568 1.2568 1.4062
1.4062 0.9310 0.9310 1.0857 1.0857 1.1163 1.1163 1.0717 1.0717 0.9431
0.9431 0.8855 0.8855 0.5931 0.5931 0.6495 0.6234 0.6234 0.5544 0.3763
0.4141 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.53233396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64100276
PAW double counting = 81891.45193621 -81494.65292469
entropy T*S EENTRO = 0.01383068
eigenvalues EBANDS = -5202.18765689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65058355 eV
energy without entropy = -845.66441422 energy(sigma->0) = -845.65519377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) : 0.6314804E-07 (-0.8130279E-07)
number of electron 560.0000319 magnetization
augmentation part 41.6184513 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.89839136
-Hartree energ DENC = -78081.53029851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64100638
PAW double counting = 81891.43482401 -81494.63580625
entropy T*S EENTRO = 0.01383005
eigenvalues EBANDS = -5202.18970152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65058348 eV
energy without entropy = -845.66441353 energy(sigma->0) = -845.65519350
--------------------------------------------------------------------------------------------------------
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 -90.1979 2 -90.2443 3 -90.0664 4 -90.0097 5 -89.9593
6 -90.2236 7 -90.2753 8 -90.1068 9 -90.1957 10 -89.9161
11 -89.9871 12 -90.2626 13 -90.2123 14 -90.0454 15 -90.3309
16 -90.2232 17 -90.8910 18 -90.0244 19 -90.2240 20 -90.1934
21 -90.2154 22 -90.1312 23 -90.1272 24 -90.4532 25 -90.0064
26 -90.3934 27 -90.1907 28 -91.0292 29 -90.5609 30 -90.2476
31 -90.4739 32 -75.5256 33 -76.1600 34 -76.1246 35 -75.9127
36 -76.5387 37 -75.9971 38 -76.1212 39 -75.7205 40 -76.0920
41 -76.1134 42 -76.0981 43 -75.6578 44 -76.1091 45 -76.1575
46 -76.1154 47 -76.3891 48 -75.5526 49 -75.9085 50 -76.0813
51 -75.8747 52 -76.5195 53 -76.1000 54 -76.1332 55 -76.0607
56 -76.0820 57 -76.1195 58 -76.0803 59 -76.1645 60 -76.0519
61 -76.0170 62 -76.2190 63 -75.5553 64 -76.3379 65 -76.1083
66 -76.6553 67 -76.5875 68 -76.2793 69 -76.0893 70 -76.3392
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.197 26.788 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.788 37.387 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 57528.44037 57692.49952-69137.23035 -2.01042 307.01026 -196.74174
Hartree 67648.43455 67401.37352-56962.23147 25.24661 305.78776 -91.95729
E(xc) -2609.80024 -2607.79643 -2609.44841 0.81290 -0.06087 -0.38854
Local ************************118203.84461 -2.09224 -615.66088 248.18768
n-local -803.28952 -794.10058 -778.83428 -9.58626 -2.13283 -2.45135
augment 337.07342 330.39934 328.75113 -0.06027 0.33759 2.78174
Kinetic 10557.17161 10451.73587 10422.98477 -4.02239 4.14658 41.11502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8329515 -29.5351458 -48.5668068 8.2879301 -0.5723873 0.5455260
in kB -14.2845175 -21.2724418 -34.9798364 5.9693123 -0.4122572 0.3929106
external PRESSURE = -23.5122652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.425E+01 0.105E+02 0.741E+02 -.381E+01 -.975E+01 -.738E+02 -.444E+00 -.710E+00 -.983E-01 -.261E-02 -.670E-02 -.122E-01
0.225E+01 0.764E+01 0.232E+03 -.239E+01 -.742E+01 -.231E+03 0.766E-01 -.270E+00 -.382E+00 0.208E-02 -.138E-02 -.129E-01
0.392E+02 0.528E+02 -.456E+03 -.391E+02 -.539E+02 0.456E+03 -.135E+00 0.116E+01 -.176E+00 0.585E-02 -.194E-01 0.624E-01
0.217E+01 -.925E+01 0.508E+03 -.250E+01 0.119E+02 -.510E+03 0.319E+00 -.268E+01 0.139E+01 0.164E-02 -.128E-02 -.164E-01
0.157E+02 -.190E+01 -.752E+02 -.131E+02 0.275E+01 0.759E+02 -.270E+01 -.477E+00 -.116E+01 -.227E-01 -.652E-02 -.125E-01
0.814E+01 0.257E+00 0.376E+03 -.796E+01 -.883E-01 -.376E+03 -.188E+00 -.156E+00 0.224E+00 0.579E-03 -.347E-04 -.144E-01
-.122E+02 0.313E+01 -.222E+03 0.603E+01 -.107E+01 0.222E+03 0.612E+01 -.205E+01 -.805E+00 0.297E-01 0.219E-01 0.233E-01
-.265E+00 0.509E+00 0.754E+02 0.172E+00 -.643E+00 -.750E+02 -.286E-02 -.578E-01 -.174E-01 0.316E-02 0.991E-02 -.155E-01
-.385E+00 0.579E+01 0.228E+03 0.294E+00 -.543E+01 -.228E+03 0.872E-01 -.359E+00 -.310E+00 0.289E-02 0.123E-02 -.127E-01
0.244E+01 -.487E+02 -.463E+03 -.600E+01 0.498E+02 0.462E+03 0.382E+01 -.834E+00 0.179E+01 0.219E-01 0.834E-02 0.588E-01
0.297E+01 -.144E+02 0.510E+03 -.321E+01 0.170E+02 -.511E+03 0.242E+00 -.261E+01 0.155E+01 0.243E-02 -.179E-02 -.160E-01
0.111E+02 0.337E+01 -.100E+03 -.104E+02 -.365E+01 0.996E+02 -.430E+00 0.165E+00 0.502E+00 -.599E-02 -.142E-03 0.753E-02
0.661E+01 -.216E+01 0.374E+03 -.655E+01 0.216E+01 -.374E+03 -.804E-01 -.275E-01 0.304E+00 0.333E-03 0.321E-03 -.129E-01
0.179E+01 0.146E+02 -.273E+03 -.708E+00 -.145E+02 0.274E+03 -.114E+01 -.565E-01 -.955E+00 0.645E-02 -.112E-01 0.188E-01
-.342E+01 -.199E+01 0.814E+02 0.348E+01 0.155E+01 -.816E+02 -.310E-01 0.401E+00 0.166E+00 0.257E-02 -.221E-02 -.607E-02
-.641E+01 0.629E+01 0.228E+03 0.641E+01 -.598E+01 -.228E+03 0.751E-01 -.323E+00 0.170E+00 -.206E-02 -.105E-02 -.107E-01
-.468E+02 0.884E+02 -.483E+03 0.438E+02 -.848E+02 0.481E+03 0.310E+01 -.359E+01 0.215E+01 -.498E-02 0.302E-02 0.416E-01
-.571E+01 -.445E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.439E+00 -.278E+01 0.152E+01 0.425E-03 -.122E-02 -.163E-01
0.271E+01 -.167E+02 -.665E+02 -.322E+01 0.178E+02 0.663E+02 0.287E+00 -.313E+00 0.553E-01 0.104E-01 0.543E-02 0.340E-02
-.124E+01 0.665E+00 0.381E+03 0.128E+01 -.661E+00 -.381E+03 -.107E-01 0.301E-01 -.400E+00 -.141E-02 -.687E-03 -.139E-01
-.683E+01 -.222E+02 -.224E+03 0.975E+01 0.221E+02 0.223E+03 -.302E+01 0.710E-01 0.135E+01 -.104E-01 0.301E-02 0.322E-01
-.278E+01 -.807E+01 0.750E+02 0.259E+01 0.713E+01 -.745E+02 0.121E+00 0.879E+00 -.292E+00 0.618E-03 0.228E-02 -.353E-02
0.720E-01 0.460E+01 0.233E+03 0.288E+00 -.437E+01 -.233E+03 -.313E+00 -.199E+00 0.178E+00 -.468E-02 0.792E-03 -.129E-01
-.173E+02 -.803E+02 -.464E+03 0.146E+02 0.817E+02 0.469E+03 0.253E+01 -.173E+01 -.471E+01 -.170E-01 -.177E-01 0.551E-01
-.646E+01 -.670E+01 0.513E+03 0.593E+01 0.949E+01 -.514E+03 0.572E+00 -.278E+01 0.153E+01 0.398E-03 -.136E-02 -.163E-01
-.346E+01 0.307E+01 -.103E+03 0.238E+01 -.458E+01 0.102E+03 0.143E+01 0.849E+00 0.238E+01 0.606E-02 -.412E-02 0.643E-02
-.263E+01 -.641E+01 0.386E+03 0.242E+01 0.605E+01 -.385E+03 0.217E+00 0.374E+00 -.132E+00 -.164E-02 0.318E-03 -.125E-01
-.226E+02 0.216E+02 -.280E+03 0.199E+02 -.215E+02 0.279E+03 0.271E+01 -.510E-01 0.878E+00 -.568E-02 -.341E-02 0.267E-01
-.319E+02 0.250E+02 -.544E+03 0.362E+02 -.246E+02 0.541E+03 -.440E+01 -.349E+00 0.291E+01 -.286E-01 0.926E-02 0.610E-01
0.610E+01 0.663E+02 -.566E+03 -.835E+01 -.644E+02 0.563E+03 0.231E+01 -.167E+01 0.296E+01 0.205E-01 0.172E-01 0.708E-01
0.675E+02 -.412E+02 -.565E+03 -.591E+02 0.390E+02 0.567E+03 -.837E+01 0.235E+01 -.457E+00 0.236E-01 0.780E-02 0.105E+00
0.761E+02 -.479E+02 0.903E+03 -.959E+02 0.409E+02 -.929E+03 0.198E+02 0.690E+01 0.255E+02 0.526E-03 0.158E-02 -.286E-01
0.511E+02 -.265E+02 -.113E+03 -.614E+02 0.387E+02 0.126E+03 0.102E+02 -.121E+02 -.131E+02 -.112E-01 -.104E-01 -.290E-02
0.108E+03 0.531E+01 0.458E+03 -.132E+03 -.703E+01 -.458E+03 0.240E+02 0.176E+01 -.421E+00 0.140E-02 -.138E-02 -.220E-01
0.738E+02 0.946E+02 -.345E+03 -.804E+02 -.105E+03 0.326E+03 0.666E+01 0.108E+02 0.189E+02 0.153E-01 -.166E-01 0.330E-01
-.383E+02 0.794E+02 0.863E+03 0.317E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.146E+02 0.162E-02 -.919E-03 -.260E-01
-.635E+02 -.291E+02 0.699E+02 0.819E+02 0.386E+02 -.788E+02 -.184E+02 -.968E+01 0.875E+01 -.504E-02 -.127E-01 -.279E-01
-.858E+02 0.661E+01 0.448E+03 0.107E+03 -.918E+01 -.448E+03 -.211E+02 0.247E+01 -.226E+00 0.253E-02 0.988E-03 -.203E-01
0.469E+01 -.295E+02 -.645E+03 0.429E+01 0.162E+02 0.662E+03 -.898E+01 0.138E+02 -.168E+02 0.305E-01 0.326E-01 0.939E-01
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.420E+01 -.696E-03 -.105E-02 -.218E-01
0.617E+02 -.628E+01 -.981E+02 -.759E+02 0.301E+01 0.824E+02 0.136E+02 0.260E+01 0.171E+02 0.328E-01 0.106E-01 -.339E-02
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.637E+03 0.173E+01 -.212E+02 -.459E+01 0.198E-02 0.457E-03 -.223E-01
0.436E+02 -.762E+02 -.327E+03 -.494E+02 0.921E+02 0.343E+03 0.580E+01 -.159E+02 -.164E+02 -.107E-01 0.163E-01 0.255E-01
-.218E+02 0.971E+02 0.160E+03 0.286E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.916E+01 0.275E-02 -.571E-02 -.181E-01
0.748E+02 0.882E+02 -.859E+03 -.781E+02 -.717E+02 0.889E+03 0.337E+01 -.165E+02 -.304E+02 -.179E-01 -.841E-02 0.725E-01
-.257E+02 -.456E+02 0.304E+03 0.322E+02 0.588E+02 -.314E+03 -.655E+01 -.131E+02 0.105E+02 -.309E-02 -.416E-02 -.185E-01
-.685E+02 0.121E+03 -.926E+03 0.725E+02 -.128E+03 0.948E+03 -.395E+01 0.677E+01 -.223E+02 -.307E-01 0.273E-01 0.812E-01
0.893E+02 -.471E+02 0.892E+03 -.116E+03 0.426E+02 -.913E+03 0.262E+02 0.447E+01 0.203E+02 0.463E-03 0.805E-03 -.274E-01
0.721E+02 -.441E+02 -.681E+02 -.876E+02 0.533E+02 0.774E+02 0.153E+02 -.903E+01 -.972E+01 -.185E-01 0.113E-01 -.115E-01
0.103E+03 -.213E+00 0.456E+03 -.127E+03 -.125E+01 -.456E+03 0.240E+02 0.153E+01 -.601E+00 0.229E-02 0.547E-03 -.200E-01
-.804E+02 0.561E+01 -.427E+03 0.979E+02 -.207E+02 0.413E+03 -.176E+02 0.149E+02 0.145E+02 0.223E-01 0.947E-02 0.505E-01
-.463E+02 0.852E+02 0.862E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.160E+02 0.208E-02 -.234E-02 -.266E-01
-.514E+02 -.407E+02 0.610E+02 0.659E+02 0.513E+02 -.718E+02 -.146E+02 -.105E+02 0.108E+02 0.999E-03 0.973E-02 -.617E-02
-.893E+02 0.380E+01 0.447E+03 0.111E+03 -.552E+01 -.447E+03 -.219E+02 0.167E+01 -.370E+00 0.177E-02 -.750E-05 -.184E-01
-.684E+02 0.778E+02 -.705E+03 0.883E+02 -.868E+02 0.722E+03 -.199E+02 0.898E+01 -.172E+02 0.196E-01 -.319E-01 0.581E-01
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.697E+03 0.226E+01 0.232E+02 0.230E+01 -.103E-02 -.125E-02 -.212E-01
0.434E+02 0.263E+02 -.142E+03 -.545E+02 -.302E+02 0.125E+03 0.114E+02 0.418E+01 0.168E+02 0.116E-01 -.104E-01 0.113E-01
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.160E+01 -.211E+02 -.394E+01 0.229E-02 0.106E-02 -.206E-01
0.558E+02 0.403E+01 -.401E+03 -.673E+02 -.139E+01 0.419E+03 0.115E+02 -.265E+01 -.173E+02 -.785E-02 -.931E-02 0.233E-01
-.358E+02 0.772E+02 0.132E+03 0.452E+02 -.964E+02 -.118E+03 -.936E+01 0.191E+02 -.133E+02 0.958E-02 0.524E-02 -.224E-01
-.411E+02 -.392E+02 0.346E+03 0.519E+02 0.497E+02 -.362E+03 -.109E+02 -.104E+02 0.158E+02 -.202E-02 0.465E-02 -.221E-01
-.125E+03 -.874E+02 -.915E+03 0.138E+03 0.949E+02 0.936E+03 -.128E+02 -.740E+01 -.217E+02 -.553E-01 -.217E-01 0.911E-01
0.690E+02 -.475E+02 0.910E+03 -.903E+02 0.408E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 -.213E-03 0.143E-02 -.274E-01
0.541E+02 -.190E+02 -.118E+03 -.672E+02 0.328E+02 0.133E+03 0.132E+02 -.138E+02 -.146E+02 0.113E-01 -.760E-02 -.158E-02
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.120E+02 -.213E-02 -.132E-02 -.199E-01
-.139E+02 0.112E+03 -.338E+03 0.361E+01 -.126E+03 0.319E+03 0.103E+02 0.149E+02 0.189E+02 0.674E-03 -.252E-02 0.453E-01
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.330E+01 0.289E+02 -.168E+02 0.677E-03 -.121E-02 -.253E-01
-.772E+02 -.458E+02 0.116E+03 0.953E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.133E+02 0.417E-02 0.116E-03 -.682E-02
-.326E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.713E+01 0.123E+02 -.158E+02 -.402E-02 -.806E-03 -.203E-01
-.671E+02 -.105E+03 -.485E+03 0.756E+02 0.129E+03 0.480E+03 -.838E+01 -.242E+02 0.516E+01 -.321E-01 0.102E-01 0.751E-01
-.630E-01 0.700E+02 0.697E+03 0.489E+00 -.868E+02 -.700E+03 -.345E+00 0.168E+02 0.351E+01 -.101E-02 -.132E-02 -.225E-01
0.700E+01 0.607E+02 -.124E+03 -.111E+02 -.764E+02 0.110E+03 0.534E+01 0.154E+02 0.122E+02 -.308E-01 -.663E-02 0.152E-01
0.557E+01 -.824E+02 0.643E+03 -.839E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.505E+01 -.349E-03 0.146E-04 -.214E-01
-.225E+01 -.146E+03 -.321E+03 -.487E+01 0.167E+03 0.335E+03 0.710E+01 -.209E+02 -.141E+02 0.539E-02 0.123E-01 0.342E-01
-.307E+02 0.588E+02 0.148E+03 0.359E+02 -.740E+02 -.136E+03 -.523E+01 0.152E+02 -.120E+02 -.226E-02 -.277E-02 -.964E-02
0.210E+02 0.220E+03 -.892E+03 -.273E+02 -.244E+03 0.907E+03 0.623E+01 0.243E+02 -.147E+02 0.108E-01 0.822E-02 0.718E-01
-.145E+02 -.619E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.887E+01 0.400E-02 -.167E-02 -.172E-01
0.818E+02 0.115E+03 -.993E+03 -.949E+02 -.118E+03 0.102E+04 0.128E+02 0.198E+01 -.293E+02 0.236E-01 0.109E-01 0.918E-01
0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.929E+03 0.222E+02 0.590E+01 0.238E+02 -.428E-04 0.954E-03 -.265E-01
0.454E+02 -.573E+02 -.112E+03 -.566E+02 0.695E+02 0.127E+03 0.110E+02 -.121E+02 -.155E+02 0.847E-02 0.790E-02 0.507E-02
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.139E+02 -.337E-02 -.560E-03 -.202E-01
0.375E+01 0.453E+01 -.490E+03 -.427E+01 -.194E+02 0.480E+03 0.559E+00 0.149E+02 0.106E+02 -.143E-01 -.597E-02 0.584E-01
-.548E+02 0.821E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.438E+01 0.289E+02 -.167E+02 0.419E-03 -.178E-02 -.257E-01
-.600E+02 -.360E+02 0.815E+02 0.751E+02 0.481E+02 -.944E+02 -.151E+02 -.119E+02 0.128E+02 0.205E-02 -.152E-03 0.140E-03
-.508E+02 0.348E+02 0.360E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.214E-02 0.949E-03 -.165E-01
-.109E+03 0.596E+02 -.644E+03 0.128E+03 -.672E+02 0.651E+03 -.190E+02 0.762E+01 -.765E+01 -.142E-01 -.778E-02 0.495E-01
0.443E+01 0.491E+02 0.702E+03 -.450E+01 -.642E+02 -.706E+03 0.149E+00 0.150E+02 0.372E+01 -.809E-03 -.796E-03 -.221E-01
0.462E+02 0.643E+02 -.178E+03 -.599E+02 -.777E+02 0.162E+03 0.129E+02 0.136E+02 0.174E+02 -.117E-01 0.161E-02 0.212E-01
0.124E+01 -.921E+02 0.656E+03 -.341E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.406E+01 -.430E-03 0.885E-03 -.207E-01
0.283E+02 0.179E+02 -.388E+03 -.384E+02 -.113E+02 0.400E+03 0.101E+02 -.653E+01 -.123E+02 0.436E-02 -.742E-02 0.304E-01
-.358E+02 0.230E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.972E+01 0.740E+01 -.146E+02 -.700E-02 0.314E-02 -.100E-01
0.848E+02 -.101E+03 -.645E+03 -.100E+03 0.980E+02 0.624E+03 0.146E+02 0.315E+01 0.214E+02 -.104E-03 -.212E-01 0.127E+00
-.233E+02 -.525E+02 0.302E+03 0.289E+02 0.656E+02 -.313E+03 -.568E+01 -.131E+02 0.112E+02 0.279E-02 0.241E-02 -.144E-01
0.397E+02 -.116E+03 -.839E+03 -.165E+02 0.950E+02 0.836E+03 -.230E+02 0.195E+02 -.663E-02 0.457E-01 -.224E-01 0.126E+00
0.701E+02 0.853E+02 -.927E+03 -.714E+02 -.898E+02 0.943E+03 0.837E+00 0.560E+01 -.160E+02 0.498E-01 0.617E-01 0.108E+00
0.157E+02 -.222E+02 -.505E+03 -.366E+02 0.486E+02 0.499E+03 0.208E+02 -.264E+02 0.634E+01 0.435E-01 0.172E-01 0.741E-01
-.753E+02 -.167E+03 -.947E+03 0.102E+03 0.160E+03 0.974E+03 -.271E+02 0.650E+01 -.267E+02 -.271E-01 -.350E-01 0.523E-01
-.116E+03 0.721E+01 -.923E+03 0.138E+03 0.235E+02 0.933E+03 -.226E+02 -.308E+02 -.108E+02 -.170E-01 0.157E-01 0.811E-01
0.768E+02 -.144E+03 -.682E+03 -.888E+02 0.167E+03 0.655E+03 0.120E+02 -.227E+02 0.268E+02 -.194E-02 0.417E-02 0.718E-01
-.978E+02 0.905E+02 -.922E+03 0.914E+02 -.124E+03 0.932E+03 0.664E+01 0.346E+02 -.964E+01 -.294E-01 0.126E-01 -.118E-02
0.118E+03 -.123E+03 -.838E+03 -.142E+03 0.143E+03 0.827E+03 0.273E+02 -.216E+02 0.133E+02 0.977E-02 -.456E-01 0.139E-01
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.874E-03 0.259E-02 -.453E-02
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.645E-03 0.174E-03 -.607E-02
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.945E-03 0.163E-02 -.477E-02
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.692E-03 -.324E-04 -.618E-02
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.615E-03 0.192E-02 -.452E-02
-.409E+02 -.153E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.489E-03 0.154E-03 -.619E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.329E+00 0.558E-03 0.144E-02 -.455E-02
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.513E-03 0.667E-04 -.631E-02
-.279E+02 0.389E+02 -.271E+02 0.333E+02 -.422E+02 0.224E+02 -.534E+01 0.327E+01 0.471E+01 0.808E-02 -.119E-02 0.619E-02
0.452E+02 0.542E+02 -.947E+02 -.509E+02 -.588E+02 0.913E+02 0.576E+01 0.463E+01 0.340E+01 -.583E-02 -.350E-02 0.848E-02
0.485E+02 -.746E+02 -.146E+03 -.535E+02 0.812E+02 0.145E+03 0.501E+01 -.660E+01 0.525E+00 -.401E-02 -.285E-02 0.854E-02
-.257E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.223E+01 0.780E+01 -.295E+00 -.226E-02 0.337E-02 0.137E-01
0.252E+02 -.419E+01 -.194E+03 -.296E+02 0.165E+01 0.200E+03 0.433E+01 0.257E+01 -.635E+01 -.383E-02 -.207E-02 0.156E-01
-.768E+02 -.461E+02 -.163E+03 0.822E+02 0.504E+02 0.165E+03 -.616E+01 -.453E+01 -.149E+01 -.330E-01 -.205E-01 -.370E-02
-.971E+01 0.325E+01 -.174E+03 0.103E+02 -.362E+01 0.176E+03 -.174E+01 0.111E+01 -.494E+01 -.113E-02 0.119E-02 -.310E-01
0.393E+02 -.800E+02 -.200E+03 -.423E+02 0.867E+02 0.208E+03 0.237E+01 -.581E+01 -.690E+01 0.112E-01 -.909E-02 0.187E-01
-----------------------------------------------------------------------------------------------
-.868E+02 -.872E+02 0.431E+02 -.355E-13 0.341E-12 -.165E-11 0.868E+02 0.872E+02 -.444E+02 0.321E-01 -.238E-01 0.130E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.011407 0.071483 0.180720
3.58959 1.21708 7.20073 -0.063264 -0.053909 0.030198
2.96354 0.86958 14.27449 -0.037419 0.011944 0.054252
0.92656 3.88259 3.51145 -0.010429 -0.029982 0.061559
0.85831 3.73111 10.84176 -0.169775 0.368393 -0.491721
3.37277 3.62283 5.36114 -0.002503 0.012271 0.012765
3.32295 3.40767 12.58330 0.025598 0.041014 0.053196
1.20356 6.15965 8.95365 -0.092708 -0.182011 0.283475
3.64701 6.09212 7.18926 -0.001078 0.003702 0.132356
3.11549 5.82210 14.42068 0.276951 0.309064 0.665606
1.05408 8.74028 3.43899 0.002203 0.007871 0.060542
0.80825 8.54511 10.86511 0.262341 -0.115017 -0.000524
3.45220 8.50379 5.35799 -0.013219 -0.030266 0.007575
3.31773 8.19284 12.62475 -0.047277 0.042021 -0.043334
6.03615 1.69686 9.06506 0.030140 -0.044567 -0.097187
8.42030 0.97298 7.22532 0.067101 -0.017385 0.000123
7.91995 1.18618 14.44516 0.021839 0.107153 0.098784
5.76205 3.60490 3.48479 0.047031 -0.015338 0.095013
5.79472 4.14746 10.80471 -0.215085 0.819328 -0.140589
8.20043 3.39586 5.38124 0.029450 0.033577 0.010457
8.11624 3.44530 12.56112 -0.110266 -0.012327 0.048334
6.10805 6.62384 9.02796 -0.066553 -0.059080 0.209503
8.48264 5.90085 7.15209 0.042593 0.031396 0.110798
7.95945 6.40729 15.28530 -0.257976 -0.291117 0.122052
5.83325 8.48218 3.46283 0.040480 0.003783 0.099797
5.69748 9.02149 10.85720 0.363901 -0.659774 0.686995
8.29882 8.29484 5.30974 0.007155 0.006709 -0.002100
8.14515 8.34371 12.77047 -0.031570 0.042033 0.028836
9.40084 3.78472 15.24014 -0.181972 -0.006162 0.081362
5.30668 2.09740 15.28282 0.078460 0.246044 0.162358
5.91735 4.81611 16.82272 0.063903 0.224231 1.714910
0.64439 0.17696 2.42622 -0.011099 -0.005140 -0.013878
0.74100 0.30869 10.27768 -0.124933 0.038032 -0.133774
2.88448 2.37469 6.29324 -0.001773 0.033059 -0.011665
2.98470 1.83311 12.94985 -0.003812 0.031317 -0.016361
1.45151 2.64674 2.52576 0.006233 0.029002 -0.023856
1.46876 2.72366 9.72716 -0.019987 -0.155691 -0.126836
4.02164 4.79926 6.28100 0.018790 -0.097779 -0.050243
3.45570 4.29841 13.95236 0.035872 0.500902 0.440687
4.47974 3.03892 4.31776 0.044143 -0.018965 -0.038040
4.31661 3.68215 11.26569 -0.485329 -0.663502 1.337349
2.11706 4.27240 4.55941 -0.055508 0.020945 -0.028216
1.87690 3.95715 12.04953 0.033231 0.022411 0.014735
2.55190 0.71329 8.35220 0.047001 -0.003200 -0.061210
1.47202 0.72715 14.92307 0.016091 -0.002508 -0.008525
0.08341 1.43866 7.87971 -0.048080 0.021960 -0.076906
8.73139 2.25226 15.40913 0.005913 0.014957 -0.039262
0.44175 5.09899 2.57529 -0.008804 0.000723 -0.008355
0.63773 5.16482 10.10864 -0.217093 0.138443 -0.413001
2.95125 7.26048 6.28911 -0.017067 0.070641 -0.053221
3.65470 6.70172 13.13500 0.010672 -0.194046 0.344060
1.56248 7.45987 2.50371 0.004723 -0.015660 -0.020116
1.35048 7.61258 9.66019 -0.029281 0.082994 -0.010419
4.05657 9.69745 6.29069 0.020489 -0.052453 -0.025944
3.63054 9.19131 13.86867 0.007697 -0.005053 0.004704
4.59099 7.91576 4.35308 0.039581 0.002709 -0.020369
4.23281 8.50859 11.33557 0.391652 0.222605 -0.449393
2.22236 9.13945 4.50719 -0.042323 0.021693 -0.022651
1.77000 8.45098 12.17571 0.032412 -0.011670 0.016094
2.64685 5.65476 8.40204 0.065252 0.022390 -0.103741
0.22681 6.28753 7.66557 -0.028196 0.054633 -0.105174
9.08553 5.30356 15.86923 0.023757 0.034639 0.015285
5.38392 9.65427 2.45359 0.011610 -0.012810 -0.024803
5.55520 0.81078 10.34841 0.091870 -0.031230 0.182671
7.91224 1.92803 6.01403 -0.026585 0.045803 -0.007296
7.61745 1.95132 13.02136 0.017615 -0.011275 -0.024923
6.28554 2.33641 2.54176 -0.010660 0.012464 -0.023431
6.36658 3.19261 9.61539 0.067838 -0.081489 0.123230
8.51294 4.36385 6.64820 -0.005858 -0.111953 -0.081511
8.92315 4.18731 13.73363 0.034926 0.035706 -0.036309
9.44878 3.23774 4.36018 0.079424 -0.024902 -0.045274
9.16950 3.21020 11.41731 1.207736 -0.302062 -1.871462
6.92645 3.97821 4.56292 -0.071837 0.018583 -0.034596
6.82826 4.25694 12.05717 -0.018480 0.010996 -0.047242
7.34095 0.97883 8.43504 -0.065032 0.021702 0.025549
6.51072 0.93625 15.25929 -0.006626 -0.048355 -0.019048
4.89956 1.84076 7.92183 0.035930 0.006445 0.027573
3.84517 1.44445 15.53549 -0.181126 -0.173020 -0.066956
5.34721 4.79373 2.48188 -0.006089 0.010155 -0.048603
5.67529 5.67096 10.26805 -0.174277 0.068764 -0.372680
7.99725 6.80777 5.89551 -0.032705 0.056026 -0.043216
8.05110 7.00623 13.73909 0.029835 0.016605 -0.071865
6.32564 7.19929 2.52386 0.005271 0.002083 -0.023959
6.26555 8.12359 9.63228 -0.001625 0.085054 -0.119171
8.61515 9.23336 6.60173 0.012392 -0.053657 -0.031179
8.62984 9.53356 13.90177 0.005203 -0.003721 -0.017492
9.54610 8.16156 4.28925 0.083416 -0.021362 -0.032198
9.07397 8.10290 11.39116 -0.772142 0.230008 1.736373
7.02883 8.89158 4.49465 -0.083927 0.048656 -0.051971
6.70694 8.85122 12.16811 -0.024474 0.003378 -0.036625
7.51065 6.08997 8.43386 0.004058 -0.017232 -0.058833
6.55748 5.56702 15.47489 -0.638148 0.173585 0.368196
5.01577 6.66898 7.83504 -0.027894 0.014914 -0.098588
3.87138 6.06524 15.91415 0.349988 -1.756548 -3.136280
5.52020 3.25257 16.37818 -0.434235 1.163497 0.261621
5.30278 2.68402 13.74592 -0.026779 -0.001062 -0.139108
8.09621 7.61604 16.37940 0.054581 0.088662 0.070263
1.17829 3.55783 15.74881 0.096024 -0.001496 -0.006581
1.57192 6.33009 14.58857 -0.019816 -0.054232 -0.025092
7.20638 4.32694 17.80138 0.272429 0.703867 0.141520
4.89601 5.76589 18.00543 2.855740 -2.404656 1.800689
0.95210 1.12076 2.52247 0.001449 -0.018744 -0.005254
1.89314 2.93082 1.70904 0.006373 -0.016648 0.009731
0.88183 5.99330 2.57623 0.007400 0.002861 0.001031
1.99364 7.70856 1.66965 -0.001182 -0.010856 0.025406
5.71907 0.84666 2.54068 0.004270 -0.014152 -0.020085
6.66177 2.60193 1.68657 0.003792 -0.012453 0.013010
5.72170 5.71592 2.54705 0.013910 0.013645 0.000849
6.71525 7.45201 1.67072 0.008334 -0.015881 0.020760
5.98348 2.25995 13.17874 0.008783 -0.008277 -0.020478
0.79392 0.17084 14.49125 -0.010158 -0.000814 -0.001150
7.49857 8.37709 16.28958 0.000289 0.011635 0.009791
1.42643 2.60967 15.77024 0.012352 -0.013408 0.000544
1.07049 6.00485 15.36206 -0.064078 0.034146 0.004852
7.97020 4.92854 17.97780 -0.776670 -0.298170 -0.226933
5.27863 5.51899 18.99975 -1.107481 0.748898 -3.488084
3.60655 6.66447 16.59093 -0.551822 0.888851 0.986746
-----------------------------------------------------------------------------------
total drift: 0.001845 0.002881 0.055137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6505834839 eV
energy without entropy= -845.6644135345 energy(sigma->0) = -845.65519350
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.606 0.926 0.471 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.951 0.469 2.042
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.975 0.508 2.102
14 0.627 0.997 0.526 2.150
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
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 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.935 0.460 2.013
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.434 1.928
29 0.622 0.950 0.468 2.041
30 0.627 0.981 0.502 2.110
31 0.602 0.845 0.378 1.825
32 1.239 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.235 2.981 0.006 4.222
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 1.235 2.992 0.006 4.233
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 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
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 2.984 0.006 4.229
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 1.234 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 1.241 2.951 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
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 3.000 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.973 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 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.237 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 1.239 2.960 0.006 4.205
93 1.231 3.007 0.005 4.242
94 1.235 2.976 0.009 4.221
95 1.229 2.986 0.004 4.220
96 1.247 2.981 0.011 4.239
97 1.243 2.957 0.011 4.211
98 1.246 2.957 0.011 4.214
99 1.245 2.962 0.010 4.217
100 1.245 2.929 0.010 4.183
101 1.265 2.806 0.008 4.078
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 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.149 0.005 0.000 0.154
116 0.128 0.003 0.000 0.131
117 0.159 0.007 0.001 0.166
--------------------------------------------------
tot 108.10 239.00 15.99 363.09
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): 1085.303
User time (sec): 860.411
System time (sec): 224.892
Elapsed time (sec): 1085.796
Maximum memory used (kb): 951456.
Average memory used (kb): N/A
Minor page faults: 358423
Major page faults: 0
Voluntary context switches: 29893