./iterations/neb0_image08_iter9_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 22:13:07
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 1.65 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 0.598 0.616- 39 1.63 99 1.64 51 1.65 94 1.68
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.65 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 1.60 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.66 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 0.603 0.497 0.719- 95 1.69 92 1.69 100 1.72 101 1.76
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 10 1.63 7 1.65
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.075 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 1.62 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.932 0.544 0.677- 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 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.60 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.62 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 0.672 0.572 0.660- 24 1.65 31 1.69
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.396 0.624 0.680- 117 0.88 10 1.68
95 0.566 0.335 0.699- 30 1.61 31 1.69
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 0.649 0.623- 114 0.98 10 1.64
100 0.739 0.445 0.761- 115 0.99 31 1.72
101 0.504 0.590 0.769- 116 1.05 31 1.76
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.232 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.817 0.507 0.768- 100 0.99
116 0.540 0.568 0.810- 101 1.05
117 0.371 0.681 0.707- 94 0.88
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
0.304090950 0.089240480 0.609312000
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341060510 0.349630760 0.537118080
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320194530 0.597842610 0.616080220
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340519920 0.840841840 0.538898520
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812799780 0.121825110 0.616635030
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832928630 0.353535170 0.536184610
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816829250 0.657400470 0.652434540
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835976320 0.856299890 0.545105880
0.964678650 0.388368810 0.650507460
0.544522910 0.215215820 0.652250770
0.603057940 0.497375310 0.718949970
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306175130 0.188097660 0.552729980
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354792490 0.441614080 0.595737490
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192746820 0.406158220 0.514293080
0.261885800 0.073200270 0.356510000
0.151093430 0.074522920 0.637003770
0.008559350 0.147641230 0.336342060
0.896047360 0.231176390 0.657755820
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375166270 0.687501280 0.560822580
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372674900 0.943274160 0.591954750
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181741110 0.867190810 0.519699930
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932171650 0.544059840 0.677472020
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781833570 0.200248050 0.555802190
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915881970 0.429680530 0.586169900
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700817010 0.436852840 0.514622530
0.753356380 0.100451130 0.360046030
0.668179380 0.096092440 0.651321580
0.502812360 0.188906410 0.338139770
0.394357480 0.148102710 0.663074640
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826481450 0.718999860 0.586364540
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885652480 0.978348950 0.593384110
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688362840 0.908296760 0.519361030
0.770772090 0.624976230 0.359995680
0.672010320 0.571872860 0.660240610
0.514737690 0.684396840 0.334435130
0.396120980 0.624328740 0.679744320
0.565691330 0.334790840 0.698981140
0.544118970 0.275290100 0.586556700
0.830856950 0.781609980 0.699163060
0.121022490 0.365129380 0.672268910
0.161277420 0.649479900 0.622745950
0.738785320 0.444566460 0.760525630
0.504347880 0.589614850 0.768514310
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
0.614090960 0.231769490 0.562439480
0.081489440 0.017427110 0.618570860
0.769473810 0.859607940 0.695308020
0.146477330 0.267858180 0.673200660
0.110127620 0.616169680 0.655886940
0.816924980 0.507143720 0.767530190
0.539724940 0.568082860 0.809921650
0.370921840 0.680555760 0.707330770
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
0.30409095 0.08924048 0.60931200
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34106051 0.34963076 0.53711808
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32019453 0.59784261 0.61608022
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34051992 0.84084184 0.53889852
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81279978 0.12182511 0.61663503
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83292863 0.35353517 0.53618461
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81682925 0.65740047 0.65243454
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83597632 0.85629989 0.54510588
0.96467865 0.38836881 0.65050746
0.54452291 0.21521582 0.65225077
0.60305794 0.49737531 0.71894997
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30617513 0.18809766 0.55272998
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35479249 0.44161408 0.59573749
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19274682 0.40615822 0.51429308
0.26188580 0.07320027 0.35651000
0.15109343 0.07452292 0.63700377
0.00855935 0.14764123 0.33634206
0.89604736 0.23117639 0.65775582
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37516627 0.68750128 0.56082258
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37267490 0.94327416 0.59195475
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18174111 0.86719081 0.51969993
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93217165 0.54405984 0.67747202
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78183357 0.20024805 0.55580219
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91588197 0.42968053 0.58616990
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70081701 0.43685284 0.51462253
0.75335638 0.10045113 0.36004603
0.66817938 0.09609244 0.65132158
0.50281236 0.18890641 0.33813977
0.39435748 0.14810271 0.66307464
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82648145 0.71899986 0.58636454
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88565248 0.97834895 0.59338411
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68836284 0.90829676 0.51936103
0.77077209 0.62497623 0.35999568
0.67201032 0.57187286 0.66024061
0.51473769 0.68439684 0.33443513
0.39612098 0.62432874 0.67974432
0.56569133 0.33479084 0.69898114
0.54411897 0.27529010 0.58655670
0.83085695 0.78160998 0.69916306
0.12102249 0.36512938 0.67226891
0.16127742 0.64947990 0.62274595
0.73878532 0.44456646 0.76052563
0.50434788 0.58961485 0.76851431
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
0.61409096 0.23176949 0.56243948
0.08148944 0.01742711 0.61857086
0.76947381 0.85960794 0.69530802
0.14647733 0.26785818 0.67320066
0.11012762 0.61616968 0.65588694
0.81692498 0.50714372 0.76753019
0.53972494 0.56808286 0.80992165
0.37092184 0.68055576 0.70733077
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96315953 0.86958779 14.27476656
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32340275 3.40691401 12.58343050
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.12007796 5.82556970 14.43333025
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31813507 8.19343196 12.62514208
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92018115 1.18710286 14.44632816
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11632311 3.44495983 12.56156146
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95944560 6.40592055 15.28502762
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14602077 8.34406014 12.77056612
9.40013746 3.78438996 15.23988061
5.30600548 2.09713182 15.28072232
5.87638955 4.84658418 16.84332983
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98346844 1.83288379 12.94918110
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45721156 4.30322891 13.95674728
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87818669 3.95773567 12.04869370
2.55189904 0.71328685 8.35220220
1.47230273 0.72617518 14.92352048
0.08340505 1.43866339 7.87971415
8.73137221 2.25265672 15.40969287
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65574019 6.69923247 13.13877194
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63146348 9.19156526 13.86812646
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77094353 8.45018475 12.17536366
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08337885 5.30149318 15.87159769
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61843649 1.95128108 13.02115585
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92464700 4.18694458 13.73260084
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82898521 4.25683387 12.05641195
7.34094564 0.97882796 8.43504318
6.51095370 0.93635548 15.25895355
4.89956454 1.84076451 7.92183033
3.84274548 1.44316020 15.53430048
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05349972 7.00616472 13.73716081
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63008117 9.53334524 13.90161305
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70762779 8.85073428 12.16742402
7.51064989 6.08996838 8.43386359
6.54828360 5.57251215 15.46790573
5.01576877 6.66898182 7.83503921
3.85992959 6.08365903 15.92483241
5.51227734 3.26230908 16.37550647
5.30206936 2.68251483 13.74166267
8.09613600 7.61625776 16.37976844
1.17928187 3.55793752 15.74970090
1.57153879 6.32873998 14.58949284
7.19896057 4.33199785 17.81735109
4.91452713 5.74539578 18.00450733
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
5.98389882 2.25843608 13.17665216
0.79405918 0.16981534 14.49168017
7.49799904 8.37629484 16.28945379
1.42732198 2.61009582 15.77152964
1.07311877 6.00415454 15.36590935
7.96037842 4.94177069 17.98145168
5.25925253 5.53558117 18.97458524
3.61438110 6.63155310 16.57111893
--------------------------------------------------------------------------------------------------------
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) : 0.4230606E+04 (-0.2385448E+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 = 46059.51521309
-Hartree energ DENC = -76177.52268061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35962403
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02218285
eigenvalues EBANDS = -1923.82807914
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.60617662 eV
energy without entropy = 4230.58399378 energy(sigma->0) = 4230.59878234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4654169E+04 (-0.4554414E+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 = 46059.51521309
-Hartree energ DENC = -76177.52268061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35962403
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02035509
eigenvalues EBANDS = -6577.99561669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.56318868 eV
energy without entropy = -423.58354377 energy(sigma->0) = -423.56997371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5180002E+03 (-0.5157043E+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 = 46059.51521309
-Hartree energ DENC = -76177.52268061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35962403
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01691337
eigenvalues EBANDS = -7095.99238016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.56339387 eV
energy without entropy = -941.58030724 energy(sigma->0) = -941.56903166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1251586E+02 (-0.1246950E+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 = 46059.51521309
-Hartree energ DENC = -76177.52268061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35962403
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01724086
eigenvalues EBANDS = -7108.50857240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.07925862 eV
energy without entropy = -954.09649949 energy(sigma->0) = -954.08500558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4077773E+00 (-0.4072515E+00)
number of electron 560.0000392 magnetization
augmentation part 51.8697712 magnetization
Broyden mixing:
rms(total) = 0.80966E+01 rms(broyden)= 0.80910E+01
rms(prec ) = 0.84096E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -76177.52268061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35962403
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01712810
eigenvalues EBANDS = -7108.91623690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.48703589 eV
energy without entropy = -954.50416398 energy(sigma->0) = -954.49274525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079663E+03 (-0.4710469E+02)
number of electron 560.0000328 magnetization
augmentation part 42.2021512 magnetization
Broyden mixing:
rms(total) = 0.37532E+01 rms(broyden)= 0.37508E+01
rms(prec ) = 0.37861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -77492.10640975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.15072130
PAW double counting = 45735.95330979 -45339.23739495
entropy T*S EENTRO = 0.01174738
eigenvalues EBANDS = -5746.52505937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52070151 eV
energy without entropy = -846.53244889 energy(sigma->0) = -846.52461731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4596688E+00 (-0.1432362E+01)
number of electron 560.0000325 magnetization
augmentation part 41.5373408 magnetization
Broyden mixing:
rms(total) = 0.14578E+01 rms(broyden)= 0.14576E+01
rms(prec ) = 0.14864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.2725 1.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -77705.27990793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.03559227
PAW double counting = 65121.62236322 -64724.51410927
entropy T*S EENTRO = 0.01162911
eigenvalues EBANDS = -5544.16898420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06103271 eV
energy without entropy = -846.07266182 energy(sigma->0) = -846.06490908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3559360E+00 (-0.9245324E-01)
number of electron 560.0000326 magnetization
augmentation part 41.7405389 magnetization
Broyden mixing:
rms(total) = 0.60015E+00 rms(broyden)= 0.60013E+00
rms(prec ) = 0.61828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
1.0854 1.0854 2.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -77811.04272160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.99494132
PAW double counting = 74953.93363680 -74556.87598594
entropy T*S EENTRO = 0.01168867
eigenvalues EBANDS = -5441.95904006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.70509672 eV
energy without entropy = -845.71678539 energy(sigma->0) = -845.70899294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7304901E-01 (-0.4266914E-01)
number of electron 560.0000326 magnetization
augmentation part 41.6703215 magnetization
Broyden mixing:
rms(total) = 0.88032E-01 rms(broyden)= 0.87989E-01
rms(prec ) = 0.10111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.5163 1.0338 1.0338 1.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -77947.55315239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.91672255
PAW double counting = 82807.28272312 -82410.76973537
entropy T*S EENTRO = 0.01166005
eigenvalues EBANDS = -5310.75264976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63204771 eV
energy without entropy = -845.64370776 energy(sigma->0) = -845.63593440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5792713E-02 (-0.6445594E-02)
number of electron 560.0000326 magnetization
augmentation part 41.6297813 magnetization
Broyden mixing:
rms(total) = 0.56851E-01 rms(broyden)= 0.56822E-01
rms(prec ) = 0.68365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
2.5557 1.6815 1.0227 1.0227 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -77974.75816013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44035509
PAW double counting = 82316.42383399 -81919.87372388
entropy T*S EENTRO = 0.01167582
eigenvalues EBANDS = -5284.10261996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62625500 eV
energy without entropy = -845.63793082 energy(sigma->0) = -845.63014694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7244932E-02 (-0.7726350E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6416463 magnetization
Broyden mixing:
rms(total) = 0.30367E-01 rms(broyden)= 0.30362E-01
rms(prec ) = 0.42930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
2.5084 2.2746 1.0194 1.0194 1.0218 1.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -77991.36172994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59312638
PAW double counting = 82088.40657028 -81691.76343758
entropy T*S EENTRO = 0.01173609
eigenvalues EBANDS = -5267.73765938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61901007 eV
energy without entropy = -845.63074616 energy(sigma->0) = -845.62292210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6395181E-02 (-0.6508480E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6417956 magnetization
Broyden mixing:
rms(total) = 0.12508E-01 rms(broyden)= 0.12496E-01
rms(prec ) = 0.24486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
3.0047 2.5089 1.1634 1.1634 0.9362 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78013.67814125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74734817
PAW double counting = 81779.19578212 -81382.48500442
entropy T*S EENTRO = 0.01187418
eigenvalues EBANDS = -5245.63685775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61261488 eV
energy without entropy = -845.62448906 energy(sigma->0) = -845.61657294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.7379527E-03 (-0.5180926E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6469769 magnetization
Broyden mixing:
rms(total) = 0.14734E-01 rms(broyden)= 0.14727E-01
rms(prec ) = 0.19917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
3.1617 2.5468 1.3349 1.1534 1.1534 1.0858 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78033.31914545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84643535
PAW double counting = 81683.46727513 -81286.70441942
entropy T*S EENTRO = 0.01210935
eigenvalues EBANDS = -5226.14651597
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61187693 eV
energy without entropy = -845.62398628 energy(sigma->0) = -845.61591338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3799010E-02 (-0.3971891E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6443031 magnetization
Broyden mixing:
rms(total) = 0.95320E-02 rms(broyden)= 0.95193E-02
rms(prec ) = 0.12805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5988
3.4933 2.4922 2.0872 1.1541 1.1541 0.9084 1.0639 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78045.51343116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88537490
PAW double counting = 81753.65443760 -81356.89937041
entropy T*S EENTRO = 0.01229506
eigenvalues EBANDS = -5213.98736601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.61567594 eV
energy without entropy = -845.62797100 energy(sigma->0) = -845.61977429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4498370E-02 (-0.1197027E-03)
number of electron 560.0000326 magnetization
augmentation part 41.6430153 magnetization
Broyden mixing:
rms(total) = 0.37329E-02 rms(broyden)= 0.37255E-02
rms(prec ) = 0.57897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7737
5.2139 2.7983 2.4616 1.0920 1.0920 1.1239 1.1239 0.9015 0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78055.60293487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91598711
PAW double counting = 81829.20165108 -81432.45212207
entropy T*S EENTRO = 0.01248066
eigenvalues EBANDS = -5203.92762030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62017431 eV
energy without entropy = -845.63265497 energy(sigma->0) = -845.62433453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2794832E-02 (-0.4968083E-04)
number of electron 560.0000326 magnetization
augmentation part 41.6415664 magnetization
Broyden mixing:
rms(total) = 0.35905E-02 rms(broyden)= 0.35884E-02
rms(prec ) = 0.42456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
5.7667 2.7849 2.4764 1.0819 1.0819 1.2894 1.0410 1.0410 1.0645 0.9112
0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78061.53517554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92600606
PAW double counting = 81848.17772845 -81451.43272000
entropy T*S EENTRO = 0.01267409
eigenvalues EBANDS = -5198.00386628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62296914 eV
energy without entropy = -845.63564323 energy(sigma->0) = -845.62719384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1147048E-02 (-0.2355214E-04)
number of electron 560.0000326 magnetization
augmentation part 41.6419110 magnetization
Broyden mixing:
rms(total) = 0.26887E-02 rms(broyden)= 0.26870E-02
rms(prec ) = 0.31445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
5.8238 2.7631 2.4571 1.4255 1.1153 1.1153 0.9848 0.9848 0.9840 0.9840
0.7726 0.7726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78062.54805637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92199599
PAW double counting = 81837.17525385 -81440.42928619
entropy T*S EENTRO = 0.01274580
eigenvalues EBANDS = -5196.98915335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62411619 eV
energy without entropy = -845.63686200 energy(sigma->0) = -845.62836479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.7778545E-03 (-0.2639810E-05)
number of electron 560.0000326 magnetization
augmentation part 41.6420716 magnetization
Broyden mixing:
rms(total) = 0.13561E-02 rms(broyden)= 0.13558E-02
rms(prec ) = 0.17880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8893
7.2595 3.1926 2.5583 2.3944 0.9840 0.9840 1.1093 1.1093 1.0441 1.0441
1.0516 0.9406 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78062.90440315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91799696
PAW double counting = 81825.93064256 -81429.18418065
entropy T*S EENTRO = 0.01276708
eigenvalues EBANDS = -5196.63010092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62489405 eV
energy without entropy = -845.63766112 energy(sigma->0) = -845.62914974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.7936525E-03 (-0.5381130E-05)
number of electron 560.0000326 magnetization
augmentation part 41.6423712 magnetization
Broyden mixing:
rms(total) = 0.77238E-03 rms(broyden)= 0.77141E-03
rms(prec ) = 0.93189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
7.6117 3.5014 2.5932 2.4862 0.9853 0.9853 1.1408 1.1408 1.1780 1.0727
1.0727 1.0190 0.9048 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78063.63567620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91353937
PAW double counting = 81822.80336110 -81426.05732210
entropy T*S EENTRO = 0.01283069
eigenvalues EBANDS = -5195.89480464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62568770 eV
energy without entropy = -845.63851839 energy(sigma->0) = -845.62996460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1535483E-03 (-0.2843779E-05)
number of electron 560.0000326 magnetization
augmentation part 41.6421506 magnetization
Broyden mixing:
rms(total) = 0.60736E-03 rms(broyden)= 0.60635E-03
rms(prec ) = 0.68690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
7.7912 3.6505 2.7231 2.4604 0.9704 0.9704 1.2054 1.2054 1.2677 1.0119
1.0119 1.0841 0.9169 0.8845 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78063.72721401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91547826
PAW double counting = 81822.48083784 -81425.73507114
entropy T*S EENTRO = 0.01286798
eigenvalues EBANDS = -5195.80512425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62584125 eV
energy without entropy = -845.63870923 energy(sigma->0) = -845.63013058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3888213E-04 (-0.3301709E-06)
number of electron 560.0000326 magnetization
augmentation part 41.6422099 magnetization
Broyden mixing:
rms(total) = 0.57862E-03 rms(broyden)= 0.57857E-03
rms(prec ) = 0.63686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
7.7895 3.6824 2.7460 2.4347 1.5241 1.2237 1.2237 0.9955 0.9955 1.0086
1.0086 0.8872 0.9351 0.9351 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78063.72951404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91538520
PAW double counting = 81822.57610290 -81425.82974291
entropy T*S EENTRO = 0.01287372
eigenvalues EBANDS = -5195.80336908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62588013 eV
energy without entropy = -845.63875385 energy(sigma->0) = -845.63017137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2804363E-04 (-0.1478702E-06)
number of electron 560.0000326 magnetization
augmentation part 41.6422196 magnetization
Broyden mixing:
rms(total) = 0.33019E-03 rms(broyden)= 0.33013E-03
rms(prec ) = 0.37927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
7.9952 4.4257 2.9401 2.5208 2.2636 0.9954 0.9954 1.0602 1.0602 1.2631
1.1233 1.1233 0.9379 0.8833 0.8833 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78063.72329741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91582717
PAW double counting = 81823.65009975 -81426.90340233
entropy T*S EENTRO = 0.01288277
eigenvalues EBANDS = -5195.81040222
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62590817 eV
energy without entropy = -845.63879095 energy(sigma->0) = -845.63020243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2339706E-04 (-0.2941334E-06)
number of electron 560.0000326 magnetization
augmentation part 41.6422293 magnetization
Broyden mixing:
rms(total) = 0.14210E-03 rms(broyden)= 0.14174E-03
rms(prec ) = 0.16988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9133
8.0686 4.7753 2.9117 2.5272 2.3902 1.5101 1.0239 1.0239 1.0473 1.0473
1.1839 1.1839 1.0235 1.0235 0.9901 0.8758 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78063.73574986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91606419
PAW double counting = 81823.98731528 -81427.24014616
entropy T*S EENTRO = 0.01289888
eigenvalues EBANDS = -5195.79869798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62593157 eV
energy without entropy = -845.63883045 energy(sigma->0) = -845.63023120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2754110E-05 (-0.1184067E-06)
number of electron 560.0000326 magnetization
augmentation part 41.6422293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.51521309
-Hartree energ DENC = -78063.75682405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91612464
PAW double counting = 81824.27572256 -81427.52865874
entropy T*S EENTRO = 0.01290897
eigenvalues EBANDS = -5195.77759179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62593432 eV
energy without entropy = -845.63884330 energy(sigma->0) = -845.63023732
--------------------------------------------------------------------------------------------------------
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 -90.1705 2 -90.2234 3 -90.0388 4 -90.0004 5 -89.9221
6 -90.2084 7 -90.2590 8 -90.0770 9 -90.1741 10 -89.9669
11 -89.9780 12 -90.2359 13 -90.1971 14 -90.0273 15 -90.3054
16 -90.2018 17 -90.8764 18 -90.0157 19 -90.1926 20 -90.1777
21 -90.1839 22 -90.1049 23 -90.1050 24 -90.4295 25 -89.9978
26 -90.3669 27 -90.1751 28 -90.9939 29 -90.5456 30 -90.2410
31 -90.5621 32 -75.5169 33 -76.1331 34 -76.1066 35 -75.8759
36 -76.5327 37 -75.9650 38 -76.1032 39 -75.6880 40 -76.0797
41 -76.0822 42 -76.0856 43 -75.6095 44 -76.0855 45 -76.1357
46 -76.0918 47 -76.3758 48 -75.5444 49 -75.8704 50 -76.0631
51 -75.8418 52 -76.5143 53 -76.0709 54 -76.1155 55 -76.0426
56 -76.0695 57 -76.0982 58 -76.0679 59 -76.1429 60 -76.0268
61 -75.9915 62 -76.2029 63 -75.5480 64 -76.3128 65 -76.0904
66 -76.6325 67 -76.5815 68 -76.2516 69 -76.0698 70 -76.3169
71 -76.0884 72 -76.1411 73 -76.0706 74 -76.2957 75 -76.1526
76 -76.4510 77 -76.1813 78 -76.1054 79 -75.5766 80 -75.9412
81 -76.0541 82 -76.3288 83 -76.5770 84 -76.0686 85 -76.1100
86 -76.6776 87 -76.0690 88 -76.3254 89 -76.0556 90 -76.2238
91 -76.0721 92 -75.8495 93 -76.0907 94 -76.2274 95 -75.9427
96 -76.0866 97 -76.0885 98 -76.0782 99 -75.6505 100 -75.2371
101 -75.8819 102 -39.0055 103 -40.7591 104 -39.0452 105 -40.7319
106 -39.0181 107 -40.7978 108 -39.0536 109 -40.7958 110 -40.1249
111 -40.1315 112 -40.3527 113 -39.9348 114 -39.7053 115 -39.3973
116 -39.2895 117 -41.7901
E-fermi : -1.8627 XC(G=0): -6.1381 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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2 -21.7498 2.00000
3 -21.5834 2.00000
4 -21.5332 2.00000
5 -21.4515 2.00000
6 -21.4232 2.00000
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250 -3.1327 2.00000
251 -3.1148 2.00000
252 -3.0846 2.00000
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255 -3.0393 2.00000
256 -3.0317 2.00000
257 -3.0113 2.00000
258 -3.0068 2.00000
259 -3.0004 2.00000
260 -2.9655 2.00000
261 -2.9405 2.00000
262 -2.9295 2.00000
263 -2.8920 2.00000
264 -2.8459 2.00000
265 -2.8220 2.00000
266 -2.7929 2.00000
267 -2.7730 2.00000
268 -2.7459 2.00000
269 -2.7324 2.00000
270 -2.6873 2.00000
271 -2.6456 2.00000
272 -2.6324 2.00000
273 -2.5929 2.00000
274 -2.5832 2.00000
275 -2.5565 2.00001
276 -2.5291 2.00003
277 -2.4709 2.00015
278 -2.4402 2.00035
279 -2.3319 2.00449
280 -2.0294 1.99622
281 2.7099 -0.00000
282 3.0633 -0.00000
283 3.5575 0.00000
284 3.9445 0.00000
285 4.3255 0.00000
286 4.3483 0.00000
287 4.5009 0.00000
288 4.6296 0.00000
289 4.6498 0.00000
290 4.8341 0.00000
291 4.9357 0.00000
292 5.0467 0.00000
293 5.0544 0.00000
294 5.2078 0.00000
295 5.2542 0.00000
296 5.3406 0.00000
297 5.3632 0.00000
298 5.4104 0.00000
299 5.4767 0.00000
300 5.5090 0.00000
301 5.6040 0.00000
302 5.6616 0.00000
303 5.7854 0.00000
304 5.8522 0.00000
305 5.9046 0.00000
306 5.9920 0.00000
307 6.0387 0.00000
308 6.1076 0.00000
309 6.1434 0.00000
310 6.1986 0.00000
311 6.2096 0.00000
312 6.2420 0.00000
313 6.2746 0.00000
314 6.3586 0.00000
315 6.3661 0.00000
316 6.3905 0.00000
317 6.4383 0.00000
318 6.4583 0.00000
319 6.5235 0.00000
320 6.5300 0.00000
321 6.5694 0.00000
322 6.6131 0.00000
323 6.6149 0.00000
324 6.6395 0.00000
325 6.6961 0.00000
326 6.7203 0.00000
327 6.7600 0.00000
328 6.7957 0.00000
329 6.8167 0.00000
330 6.8628 0.00000
331 6.8703 0.00000
332 6.9039 0.00000
333 6.9442 0.00000
334 6.9600 0.00000
335 6.9881 0.00000
336 7.0471 0.00000
337 7.0620 0.00000
338 7.0898 0.00000
339 7.1647 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.6806 2.00000
3 -21.6447 2.00000
4 -21.5826 2.00000
5 -21.5120 2.00000
6 -21.4318 2.00000
7 -21.3620 2.00000
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336 7.0209 0.00000
337 7.0541 0.00000
338 7.0861 0.00000
339 7.0977 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.194 26.784 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.784 37.380 -0.003 -0.002 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000
-0.001 -0.002 -0.000 4.281 -0.000 -0.000 7.983 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.983
-0.003 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000
-0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001
-0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.201 0.010 0.072 -0.082 -0.006 -0.031
-7.076 3.880 -0.119 -0.004 -0.040 0.047 0.003 0.018
0.201 -0.119 5.978 0.057 -0.116 -1.967 -0.015 0.045
0.010 -0.004 0.057 6.437 0.021 -0.015 -2.146 -0.009
0.072 -0.040 -0.116 0.021 5.971 0.045 -0.009 -1.963
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-0.031 0.018 0.045 -0.009 -1.963 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57498.63659 57652.89587-69092.20608 -13.31016 317.07922 -201.04334
Hartree 67623.29007 67371.89324-56931.35429 21.98222 304.02002 -89.23926
E(xc) -2610.06015 -2608.05108 -2609.68210 0.82736 -0.07426 -0.36932
Local ************************118131.99651 11.63581 -621.19775 248.39806
n-local -804.57930 -795.83477 -780.38378 -9.74682 -1.76296 -3.10787
augment 337.32912 330.63760 328.79145 -0.06156 0.18983 2.89860
Kinetic 10559.08073 10454.30809 10422.44404 -4.23017 3.01703 42.06311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9459128 -28.8609100 -46.7970659 7.0966930 1.2711250 -0.4000381
in kB -14.3658769 -20.7868290 -33.7051953 5.1113338 0.9155171 -0.2881241
external PRESSURE = -22.9526337 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.780E+02 -.144E+03 -.681E+03 -.901E+02 0.166E+03 0.654E+03 0.122E+02 -.224E+02 0.273E+02 -.256E-03 0.430E-05 0.124E-02
-.979E+02 0.917E+02 -.916E+03 0.909E+02 -.126E+03 0.925E+03 0.690E+01 0.349E+02 -.903E+01 0.220E-03 -.292E-03 0.624E-03
0.122E+03 -.126E+03 -.840E+03 -.148E+03 0.146E+03 0.828E+03 0.281E+02 -.222E+02 0.133E+02 0.377E-03 -.353E-03 0.327E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.312E-04 -.980E-04 -.474E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.182E-04 -.471E-04 -.996E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.330E-04 -.483E-04 0.138E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.242E-04 0.758E-04 -.712E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.205E-04 -.887E-04 -.183E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.501E-04 -.454E-04 -.107E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.218E-04 -.569E-04 0.343E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.476E-04 0.684E-04 -.729E-04
-.281E+02 0.390E+02 -.273E+02 0.335E+02 -.423E+02 0.225E+02 -.536E+01 0.328E+01 0.471E+01 0.971E-04 -.505E-04 0.108E-03
0.452E+02 0.541E+02 -.947E+02 -.510E+02 -.588E+02 0.913E+02 0.575E+01 0.463E+01 0.340E+01 -.120E-03 -.327E-04 0.128E-03
0.485E+02 -.746E+02 -.146E+03 -.535E+02 0.813E+02 0.145E+03 0.502E+01 -.660E+01 0.532E+00 -.357E-04 0.297E-04 0.139E-03
-.256E+02 0.744E+02 -.160E+03 0.279E+02 -.822E+02 0.160E+03 -.223E+01 0.781E+01 -.297E+00 -.579E-04 -.197E-04 0.257E-03
0.253E+02 -.416E+01 -.194E+03 -.297E+02 0.165E+01 0.200E+03 0.430E+01 0.256E+01 -.636E+01 -.793E-04 -.224E-04 0.254E-03
-.766E+02 -.466E+02 -.162E+03 0.819E+02 0.509E+02 0.163E+03 -.611E+01 -.456E+01 -.137E+01 -.548E-04 -.102E-03 0.401E-04
-.939E+01 0.197E+01 -.181E+03 0.106E+02 -.267E+01 0.184E+03 -.189E+01 0.113E+01 -.584E+01 0.101E-03 -.995E-04 -.773E-04
0.412E+02 -.833E+02 -.207E+03 -.460E+02 0.941E+02 0.220E+03 0.295E+01 -.707E+01 -.868E+01 0.388E-04 -.273E-04 0.174E-03
-----------------------------------------------------------------------------------------------
-.898E+02 -.860E+02 0.435E+02 0.178E-12 -.284E-13 -.190E-11 0.898E+02 0.860E+02 -.435E+02 0.138E-02 -.164E-02 0.438E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.010913 0.079050 0.190088
3.58959 1.21708 7.20073 -0.063627 -0.053413 0.040357
2.96316 0.86959 14.27477 -0.062184 -0.005876 -0.022262
0.92656 3.88259 3.51145 -0.010898 -0.030490 0.074053
0.85831 3.73111 10.84176 -0.159757 0.372533 -0.475955
3.37277 3.62283 5.36114 -0.002417 0.012378 0.024311
3.32340 3.40691 12.58343 0.035749 0.150203 0.161967
1.20356 6.15965 8.95365 -0.095922 -0.187336 0.296380
3.64701 6.09212 7.18926 -0.002076 0.003459 0.144130
3.12008 5.82557 14.43333 0.102850 0.275328 0.247445
1.05408 8.74028 3.43899 0.001332 0.008493 0.073741
0.80825 8.54511 10.86511 0.262670 -0.120603 -0.001341
3.45220 8.50379 5.35799 -0.013469 -0.030790 0.019031
3.31814 8.19343 12.62514 -0.021494 -0.077465 -0.025203
6.03615 1.69686 9.06506 0.031110 -0.040140 -0.090595
8.42030 0.97298 7.22532 0.068866 -0.016239 0.009950
7.92018 1.18710 14.44633 0.050405 0.080299 0.036157
5.76205 3.60490 3.48479 0.047561 -0.016334 0.108179
5.79472 4.14746 10.80471 -0.213320 0.819176 -0.135524
8.20043 3.39586 5.38124 0.030007 0.032991 0.022550
8.11632 3.44496 12.56156 -0.104623 0.003453 0.009082
6.10805 6.62384 9.02796 -0.065905 -0.060250 0.217470
8.48264 5.90085 7.15209 0.045784 0.032648 0.122207
7.95945 6.40592 15.28503 -0.396917 -0.317184 0.124109
5.83325 8.48218 3.46283 0.040866 0.004316 0.113567
5.69748 9.02149 10.85720 0.375784 -0.661264 0.687670
8.29882 8.29484 5.30974 0.007538 0.004966 0.009788
8.14602 8.34406 12.77057 -0.044831 0.037096 0.011778
9.40014 3.78439 15.23988 -0.155343 0.000676 0.102542
5.30601 2.09713 15.28072 0.056637 0.473033 0.293979
5.87639 4.84658 16.84333 1.252884 -0.639106 0.938174
0.64439 0.17696 2.42622 -0.012015 -0.004565 -0.019869
0.74100 0.30869 10.27768 -0.123721 0.035800 -0.132508
2.88448 2.37469 6.29324 -0.001703 0.035395 -0.016940
2.98347 1.83288 12.94918 -0.006148 0.025845 0.007470
1.45151 2.64674 2.52576 0.006917 0.026993 -0.027915
1.46876 2.72366 9.72716 -0.020261 -0.163334 -0.134808
4.02164 4.79926 6.28100 0.018586 -0.100697 -0.055907
3.45721 4.30323 13.95675 0.038367 0.432379 0.409992
4.47974 3.03892 4.31776 0.046721 -0.019095 -0.043890
4.31661 3.68215 11.26569 -0.478502 -0.661947 1.339008
2.11706 4.27240 4.55941 -0.058060 0.021166 -0.033854
1.87819 3.95774 12.04869 0.037748 0.021536 0.031869
2.55190 0.71329 8.35220 0.049754 -0.004080 -0.066145
1.47230 0.72618 14.92352 -0.006782 -0.013719 -0.004873
0.08341 1.43866 7.87971 -0.051143 0.020405 -0.081944
8.73137 2.25266 15.40969 0.011440 0.005472 -0.032702
0.44175 5.09899 2.57529 -0.009748 0.002149 -0.013942
0.63773 5.16482 10.10864 -0.219111 0.143039 -0.420101
2.95125 7.26048 6.28911 -0.016885 0.073596 -0.058933
3.65574 6.69923 13.13877 -0.000265 -0.085974 0.406971
1.56248 7.45987 2.50371 0.005663 -0.018356 -0.024709
1.35048 7.61258 9.66019 -0.028633 0.084929 -0.012718
4.05657 9.69745 6.29069 0.020359 -0.055001 -0.031069
3.63146 9.19157 13.86813 0.005694 0.008228 0.027661
4.59099 7.91576 4.35308 0.042270 0.002387 -0.026367
4.23281 8.50859 11.33557 0.388612 0.212367 -0.442425
2.22236 9.13945 4.50719 -0.044732 0.021843 -0.028330
1.77094 8.45018 12.17536 0.018386 -0.010363 0.016195
2.64685 5.65476 8.40204 0.069530 0.023458 -0.110435
0.22681 6.28753 7.66557 -0.031140 0.055349 -0.111814
9.08338 5.30149 15.87160 0.007942 0.042253 -0.000150
5.38392 9.65427 2.45359 0.010278 -0.012114 -0.031073
5.55520 0.81078 10.34841 0.090700 -0.032350 0.181833
7.91224 1.92803 6.01403 -0.027187 0.048051 -0.012492
7.61844 1.95128 13.02116 0.013238 -0.034553 0.006549
6.28554 2.33641 2.54176 -0.010586 0.010575 -0.027269
6.36658 3.19261 9.61539 0.066462 -0.085813 0.117687
8.51294 4.36385 6.64820 -0.006831 -0.115000 -0.087353
8.92465 4.18694 13.73260 0.045709 0.045015 0.001043
9.44878 3.23774 4.36018 0.082347 -0.024508 -0.051045
9.16950 3.21020 11.41731 1.207749 -0.303669 -1.869657
6.92645 3.97821 4.56292 -0.075186 0.018990 -0.040623
6.82899 4.25683 12.05641 -0.019877 0.010361 -0.040585
7.34095 0.97883 8.43504 -0.063838 0.020811 0.021646
6.51095 0.93636 15.25895 -0.044337 -0.030291 0.007100
4.89956 1.84076 7.92183 0.033588 0.005338 0.023220
3.84275 1.44316 15.53430 -0.081090 -0.133562 -0.021414
5.34721 4.79373 2.48188 -0.007470 0.011878 -0.054977
5.67529 5.67096 10.26805 -0.174800 0.071439 -0.376603
7.99725 6.80777 5.89551 -0.033593 0.058714 -0.048979
8.05350 7.00616 13.73716 0.036023 -0.013949 -0.011100
6.32564 7.19929 2.52386 0.005346 -0.000519 -0.028612
6.26555 8.12359 9.63228 -0.003635 0.084197 -0.123270
8.61515 9.23336 6.60173 0.011775 -0.055971 -0.036555
8.63008 9.53335 13.90161 -0.004460 0.035102 0.008854
9.54610 8.16156 4.28925 0.086526 -0.021068 -0.038151
9.07397 8.10290 11.39116 -0.754224 0.236154 1.725798
7.02883 8.89158 4.49465 -0.087244 0.049026 -0.058054
6.70763 8.85073 12.16742 -0.029486 0.008710 -0.031912
7.51065 6.08997 8.43386 0.004917 -0.017402 -0.063524
6.54828 5.57251 15.46791 -0.775973 0.129520 0.767559
5.01577 6.66898 7.83504 -0.030179 0.014735 -0.103358
3.85993 6.08366 15.92483 1.774256 -4.593680 -6.282426
5.51228 3.26231 16.37551 -0.470082 1.310278 0.297516
5.30207 2.68251 13.74166 -0.053060 -0.014520 -0.083038
8.09614 7.61626 16.37977 0.074639 0.054413 0.073665
1.17928 3.55794 15.74970 0.052603 0.022414 -0.014347
1.57154 6.32874 14.58949 0.042699 -0.076374 0.051448
7.19896 4.33200 17.81735 -0.090947 0.907997 -0.121092
4.91453 5.74540 18.00451 1.891467 -1.652367 1.346883
0.95210 1.12076 2.52247 0.001649 -0.018167 -0.003727
1.89314 2.93082 1.70904 0.006408 -0.016388 0.011545
0.88183 5.99330 2.57623 0.007412 0.002857 0.002704
1.99364 7.70856 1.66965 -0.001200 -0.010146 0.027632
5.71907 0.84666 2.54068 0.004681 -0.013511 -0.018575
6.66177 2.60193 1.68657 0.004399 -0.012189 0.014437
5.72170 5.71592 2.54705 0.014292 0.013816 0.002654
6.71525 7.45201 1.67072 0.009120 -0.015366 0.022849
5.98390 2.25844 13.17665 0.018227 -0.017668 -0.040707
0.79406 0.16982 14.49168 -0.008637 0.004087 -0.000279
7.49800 8.37629 16.28945 -0.008168 0.031096 -0.003975
1.42732 2.61010 15.77153 0.013466 -0.027827 -0.003944
1.07312 6.00415 15.36591 -0.077343 0.047082 -0.016874
7.96038 4.94177 17.98145 -0.798543 -0.328418 -0.225008
5.25925 5.53558 18.97459 -0.668430 0.422656 -2.691331
3.61438 6.63155 16.57112 -1.849054 3.711016 4.314663
-----------------------------------------------------------------------------------
total drift: 0.004096 0.007072 0.051917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6259343250 eV
energy without entropy= -845.6388432999 energy(sigma->0) = -845.63023732
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
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 0.605 0.923 0.469 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.950 0.469 2.039
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.996 0.524 2.147
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 1.036 0.561 2.234
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.895 0.435 1.930
29 0.622 0.949 0.468 2.039
30 0.626 0.976 0.497 2.099
31 0.599 0.835 0.370 1.803
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.234 2.990 0.006 4.229
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 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.958 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 2.981 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.198
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 4.243
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 1.244 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.239 2.948 0.006 4.194
93 1.231 3.007 0.005 4.242
94 1.234 3.020 0.011 4.266
95 1.228 2.978 0.004 4.210
96 1.247 2.980 0.011 4.238
97 1.243 2.957 0.011 4.210
98 1.246 2.956 0.011 4.214
99 1.245 2.959 0.011 4.215
100 1.246 2.919 0.010 4.175
101 1.258 2.856 0.009 4.123
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 0.159
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 0.155
116 0.135 0.004 0.000 0.139
117 0.182 0.009 0.001 0.192
--------------------------------------------------
tot 108.12 239.03 15.97 363.12
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): 1046.160
User time (sec): 851.097
System time (sec): 195.063
Elapsed time (sec): 1046.377
Maximum memory used (kb): 941452.
Average memory used (kb): N/A
Minor page faults: 309570
Major page faults: 0
Voluntary context switches: 21881