./iterations/neb0_image08_iter2_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 19:49:48
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- 39 1.64 43 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 0.319 0.597 0.614- 39 1.62 99 1.63 94 1.64 51 1.64
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- 57 1.61 51 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 0.816 0.657 0.653- 92 1.63 97 1.64 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 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.216 0.653- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.624 0.483 0.717- 100 1.53 95 1.60 92 1.63 101 2.07
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 0.307 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 0.354 0.441 0.595- 10 1.62 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.192 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 1.64
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 0.372 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- 14 1.63 12 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 0.933 0.545 0.677- 29 1.68 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 0.781 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 0.915 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 0.587- 28 1.66 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 0.675 0.570 0.662- 31 1.63 24 1.63
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.613 0.675- 117 1.23 10 1.64
95 0.569 0.334 0.700- 31 1.60 30 1.61
96 0.544 0.276 0.587- 110 0.98 30 1.64
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 0.742 0.447 0.757- 115 0.91 31 1.53
101 0.505 0.592 0.775- 116 0.88 31 2.07
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 0.618- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.109 0.616 0.655- 99 0.98
115 0.817 0.499 0.766- 100 0.91
116 0.541 0.566 0.808- 101 0.88
117 0.367 0.697 0.712- 94 1.23
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
0.304178660 0.089298080 0.609353500
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.340977270 0.349831490 0.537019240
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319291130 0.596791950 0.614488960
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340197540 0.840911370 0.538703770
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812729270 0.121745280 0.616545460
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832619990 0.353611020 0.536151250
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816220350 0.657120440 0.652592670
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835535110 0.856268960 0.545097150
0.964367800 0.388398590 0.650658560
0.545166730 0.215766180 0.652723520
0.623624690 0.482663270 0.716856820
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306662400 0.188283580 0.552827620
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354205060 0.440844550 0.595426330
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192299940 0.405955660 0.514478180
0.261885800 0.073200270 0.356510000
0.151065210 0.074930080 0.636917960
0.008559350 0.147641230 0.336342060
0.896103840 0.230990110 0.657589410
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374744820 0.687935600 0.560524830
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372317790 0.943107860 0.592058750
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181517580 0.867466170 0.519809270
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.933080010 0.545106450 0.677027740
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781453550 0.200275620 0.555804870
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915384330 0.429943210 0.586337010
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700501380 0.436903140 0.514724720
0.753356380 0.100451130 0.360046030
0.668086140 0.095907600 0.651342340
0.502812360 0.188906410 0.338139770
0.394837530 0.148217490 0.663193480
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825575610 0.719075510 0.586646150
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885584430 0.978350240 0.593388780
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688053760 0.908490890 0.519465010
0.770772090 0.624976230 0.359995680
0.675040430 0.569871900 0.661731940
0.514737690 0.684396840 0.334435130
0.401047880 0.612873010 0.675117790
0.568760520 0.333747240 0.699801930
0.544368110 0.275859220 0.587151280
0.830955150 0.781754270 0.699169540
0.120910850 0.365069880 0.672115280
0.161467130 0.649935390 0.622601360
0.741938280 0.446789630 0.757252100
0.505302700 0.591548180 0.774881310
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
0.613888100 0.232409000 0.562793890
0.081386300 0.017842150 0.618491000
0.769731700 0.859949430 0.695333190
0.146113620 0.267679870 0.672981200
0.108896680 0.616493130 0.655238580
0.816612710 0.499053120 0.766333360
0.541286320 0.565805320 0.807527660
0.366585400 0.696547120 0.711692130
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
0.30417866 0.08929808 0.60935350
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34097727 0.34983149 0.53701924
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31929113 0.59679195 0.61448896
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34019754 0.84091137 0.53870377
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81272927 0.12174528 0.61654546
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83261999 0.35361102 0.53615125
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81622035 0.65712044 0.65259267
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83553511 0.85626896 0.54509715
0.96436780 0.38839859 0.65065856
0.54516673 0.21576618 0.65272352
0.62362469 0.48266327 0.71685682
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30666240 0.18828358 0.55282762
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35420506 0.44084455 0.59542633
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19229994 0.40595566 0.51447818
0.26188580 0.07320027 0.35651000
0.15106521 0.07493008 0.63691796
0.00855935 0.14764123 0.33634206
0.89610384 0.23099011 0.65758941
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37474482 0.68793560 0.56052483
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37231779 0.94310786 0.59205875
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18151758 0.86746617 0.51980927
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93308001 0.54510645 0.67702774
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78145355 0.20027562 0.55580487
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91538433 0.42994321 0.58633701
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70050138 0.43690314 0.51472472
0.75335638 0.10045113 0.36004603
0.66808614 0.09590760 0.65134234
0.50281236 0.18890641 0.33813977
0.39483753 0.14821749 0.66319348
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82557561 0.71907551 0.58664615
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88558443 0.97835024 0.59338878
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68805376 0.90849089 0.51946501
0.77077209 0.62497623 0.35999568
0.67504043 0.56987190 0.66173194
0.51473769 0.68439684 0.33443513
0.40104788 0.61287301 0.67511779
0.56876052 0.33374724 0.69980193
0.54436811 0.27585922 0.58715128
0.83095515 0.78175427 0.69916954
0.12091085 0.36506988 0.67211528
0.16146713 0.64993539 0.62260136
0.74193828 0.44678963 0.75725210
0.50530270 0.59154818 0.77488131
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
0.61388810 0.23240900 0.56279389
0.08138630 0.01784215 0.61849100
0.76973170 0.85994943 0.69533319
0.14611362 0.26767987 0.67298120
0.10889668 0.61649313 0.65523858
0.81661271 0.49905312 0.76633336
0.54128632 0.56580532 0.80752766
0.36658540 0.69654712 0.71169213
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96401420 0.87014907 14.27573880
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32259163 3.40886998 12.58111491
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11127494 5.81533173 14.39605072
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31499369 8.19410948 12.62057954
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91949408 1.18632497 14.44422974
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11331562 3.44569893 12.56077992
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95351228 6.40319185 15.28873224
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14172148 8.34375875 12.77036160
9.39710844 3.78468015 15.24342053
5.31227907 2.10249470 15.29179776
6.07679854 4.70322536 16.79429218
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98821656 1.83469545 12.95146858
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45148745 4.29573037 13.94945752
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87383215 3.95576186 12.05303017
2.55189904 0.71328685 8.35220220
1.47202775 0.73014268 14.92151015
0.08340505 1.43866339 7.87971415
8.73192257 2.25084155 15.40579427
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65163344 6.70346463 13.13179635
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.62798369 9.18994478 13.87056294
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76876539 8.45286795 12.17792524
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.09223020 5.31169168 15.86118924
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61473346 1.95154973 13.02121864
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.91979783 4.18950422 13.73651584
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82590961 4.25732401 12.05880603
7.34094564 0.97882796 8.43504318
6.51004514 0.93455434 15.25943991
4.89956454 1.84076451 7.92183033
3.84742324 1.44427865 15.53708463
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04467293 7.00690187 13.74375828
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62941807 9.53335781 13.90172245
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70461601 8.85262595 12.16986003
7.51064989 6.08996838 8.43386359
6.57780996 5.55301415 15.50284414
5.01576877 6.66898182 7.83503921
3.90793888 5.97203073 15.81644355
5.54218451 3.25213991 16.39473568
5.30449706 2.68806051 13.75559230
8.09709289 7.61766377 16.37992025
1.17819401 3.55735773 15.74610170
1.57338738 6.33317842 14.58610543
7.22968402 4.35366113 17.74065988
4.92383121 5.76423476 18.15367137
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
5.98192209 2.26466767 13.18495516
0.79305415 0.17385962 14.48980923
7.50051200 8.37962243 16.29004347
1.42377787 2.60835831 15.76638820
1.06112410 6.00730634 15.35071978
7.95733556 4.86293330 17.95341273
5.27446711 5.51338810 18.91849961
3.57212544 6.78737803 16.67329548
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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) : 0.4235580E+04 (-0.2386339E+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 = 46138.54449309
-Hartree energ DENC = -76243.80871606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62971311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01983575
eigenvalues EBANDS = -1931.86486836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.58037394 eV
energy without entropy = 4235.56053819 energy(sigma->0) = 4235.57376202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4659055E+04 (-0.4559274E+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 = 46138.54449309
-Hartree energ DENC = -76243.80871606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62971311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01149885
eigenvalues EBANDS = -6590.91146003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.47455463 eV
energy without entropy = -423.48605348 energy(sigma->0) = -423.47838758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171714E+03 (-0.5148451E+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 = 46138.54449309
-Hartree energ DENC = -76243.80871606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62971311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01223022
eigenvalues EBANDS = -7108.08354187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.64590510 eV
energy without entropy = -940.65813533 energy(sigma->0) = -940.64998184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1244344E+02 (-0.1239700E+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 = 46138.54449309
-Hartree energ DENC = -76243.80871606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62971311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220410
eigenvalues EBANDS = -7120.52696056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.08934991 eV
energy without entropy = -953.10155401 energy(sigma->0) = -953.09341794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4100636E+00 (-0.4095183E+00)
number of electron 560.0000423 magnetization
augmentation part 51.9098191 magnetization
Broyden mixing:
rms(total) = 0.81458E+01 rms(broyden)= 0.81403E+01
rms(prec ) = 0.84592E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -76243.80871606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62971311
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01218513
eigenvalues EBANDS = -7120.93700523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.49941355 eV
energy without entropy = -953.51159868 energy(sigma->0) = -953.50347526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1087584E+03 (-0.4727315E+02)
number of electron 560.0000356 magnetization
augmentation part 42.2146171 magnetization
Broyden mixing:
rms(total) = 0.37813E+01 rms(broyden)= 0.37790E+01
rms(prec ) = 0.38143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -77560.30641445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67623985
PAW double counting = 45940.78587302 -45544.21027287
entropy T*S EENTRO = 0.01159609
eigenvalues EBANDS = -5755.95965927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.74097356 eV
energy without entropy = -844.75256965 energy(sigma->0) = -844.74483892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5277863E+00 (-0.1455016E+01)
number of electron 560.0000353 magnetization
augmentation part 41.5550685 magnetization
Broyden mixing:
rms(total) = 0.14660E+01 rms(broyden)= 0.14658E+01
rms(prec ) = 0.14945E+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 = 46138.54449309
-Hartree energ DENC = -77772.45900961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.59359076
PAW double counting = 65614.72534553 -65217.78981149
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5554.55656244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.21318730 eV
energy without entropy = -844.22478316 energy(sigma->0) = -844.21705258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3645591E+00 (-0.9646708E-01)
number of electron 560.0000355 magnetization
augmentation part 41.7556870 magnetization
Broyden mixing:
rms(total) = 0.60096E+00 rms(broyden)= 0.60095E+00
rms(prec ) = 0.61886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
1.0862 1.0862 2.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -77876.80801937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.59371681
PAW double counting = 75661.49038906 -75264.63252104
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5453.76545360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.84862819 eV
energy without entropy = -843.86022405 energy(sigma->0) = -843.85249348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6828003E-01 (-0.4406721E-01)
number of electron 560.0000355 magnetization
augmentation part 41.6845243 magnetization
Broyden mixing:
rms(total) = 0.90458E-01 rms(broyden)= 0.90405E-01
rms(prec ) = 0.10270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.5150 1.3270 1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78009.78827414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48798441
PAW double counting = 83606.44198958 -83210.13824878
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5326.05705916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.78034816 eV
energy without entropy = -843.79194401 energy(sigma->0) = -843.78421344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3582191E-02 (-0.6374148E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6499005 magnetization
Broyden mixing:
rms(total) = 0.58920E-01 rms(broyden)= 0.58894E-01
rms(prec ) = 0.69833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.5512 1.6596 1.0205 1.0205 0.7479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78033.79938343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95960403
PAW double counting = 83140.51481891 -82744.17336704
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5302.55169838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77676597 eV
energy without entropy = -843.78836182 energy(sigma->0) = -843.78063125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.6387122E-02 (-0.9215883E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6576196 magnetization
Broyden mixing:
rms(total) = 0.30680E-01 rms(broyden)= 0.30673E-01
rms(prec ) = 0.42594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
2.5247 2.2280 1.0231 1.0231 0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78050.64411960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14085321
PAW double counting = 82896.88613143 -82500.45448329
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.97202053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77037885 eV
energy without entropy = -843.78197470 energy(sigma->0) = -843.77424413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5045771E-02 (-0.5200775E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6569316 magnetization
Broyden mixing:
rms(total) = 0.12360E-01 rms(broyden)= 0.12351E-01
rms(prec ) = 0.24485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
3.0278 2.5138 1.1655 1.1655 0.9254 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78069.98662735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29010337
PAW double counting = 82612.90233852 -82216.40663423
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5266.83777333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.76533308 eV
energy without entropy = -843.77692893 energy(sigma->0) = -843.76919836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3050735E-03 (-0.5300279E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6616560 magnetization
Broyden mixing:
rms(total) = 0.13606E-01 rms(broyden)= 0.13599E-01
rms(prec ) = 0.18745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
3.0541 2.5529 1.5212 1.0987 1.0987 1.0051 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78090.44214683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39889896
PAW double counting = 82491.75504121 -82095.20271693
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5246.54736436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.76502800 eV
energy without entropy = -843.77662386 energy(sigma->0) = -843.76889329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4250076E-02 (-0.3784313E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6598233 magnetization
Broyden mixing:
rms(total) = 0.80031E-02 rms(broyden)= 0.79910E-02
rms(prec ) = 0.11416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
3.2311 2.5607 1.7998 1.0803 1.0803 1.0430 0.9406 0.9406 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78101.82132092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42926535
PAW double counting = 82577.56187800 -82181.02358150
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5235.18877895
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.76927808 eV
energy without entropy = -843.78087394 energy(sigma->0) = -843.77314336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3037225E-02 (-0.5824210E-04)
number of electron 560.0000355 magnetization
augmentation part 41.6583019 magnetization
Broyden mixing:
rms(total) = 0.46373E-02 rms(broyden)= 0.46350E-02
rms(prec ) = 0.70700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
4.8325 2.7473 2.4504 1.1071 1.1071 1.0771 1.0771 0.8983 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78108.70691744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45570387
PAW double counting = 82610.69808125 -82214.16233476
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5228.33010816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77231530 eV
energy without entropy = -843.78391116 energy(sigma->0) = -843.77618059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.3480921E-02 (-0.6391130E-04)
number of electron 560.0000355 magnetization
augmentation part 41.6576702 magnetization
Broyden mixing:
rms(total) = 0.31387E-02 rms(broyden)= 0.31356E-02
rms(prec ) = 0.39944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7671
5.8268 2.8122 2.4919 1.1054 1.1054 0.9916 0.9916 1.2140 1.1330 0.9137
0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78116.31302301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47169986
PAW double counting = 82647.09878630 -82250.56495874
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5220.74156058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77579622 eV
energy without entropy = -843.78739208 energy(sigma->0) = -843.77966151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1356292E-02 (-0.2091611E-04)
number of electron 560.0000355 magnetization
augmentation part 41.6573450 magnetization
Broyden mixing:
rms(total) = 0.25859E-02 rms(broyden)= 0.25847E-02
rms(prec ) = 0.30705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
6.0501 2.8279 2.4728 1.6090 1.1299 1.1299 0.9961 0.9961 1.0011 1.0011
0.8233 0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78117.86789113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47187398
PAW double counting = 82642.93878671 -82246.40574902
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5219.18743300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77715252 eV
energy without entropy = -843.78874837 energy(sigma->0) = -843.78101780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.8709656E-03 (-0.4621056E-05)
number of electron 560.0000355 magnetization
augmentation part 41.6575924 magnetization
Broyden mixing:
rms(total) = 0.14581E-02 rms(broyden)= 0.14576E-02
rms(prec ) = 0.18271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
6.7801 3.0178 2.5851 2.3082 1.0007 1.0007 1.1337 1.0856 1.0856 0.9788
0.9788 0.8687 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78118.30205018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46683150
PAW double counting = 82629.94736354 -82233.41288006
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5218.75054822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77802348 eV
energy without entropy = -843.78961934 energy(sigma->0) = -843.78188877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6844169E-03 (-0.3432621E-05)
number of electron 560.0000355 magnetization
augmentation part 41.6579370 magnetization
Broyden mixing:
rms(total) = 0.62194E-03 rms(broyden)= 0.62124E-03
rms(prec ) = 0.80900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
7.6629 3.6686 2.6570 2.4579 1.0735 1.0735 1.3342 0.9942 0.9942 1.0053
0.9229 0.9229 0.8483 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78118.76857929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46277526
PAW double counting = 82626.00276804 -82229.46706698
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5218.28186486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77870790 eV
energy without entropy = -843.79030376 energy(sigma->0) = -843.78257318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.1788764E-03 (-0.2105836E-05)
number of electron 560.0000355 magnetization
augmentation part 41.6580428 magnetization
Broyden mixing:
rms(total) = 0.54020E-03 rms(broyden)= 0.53969E-03
rms(prec ) = 0.61050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8453
7.7792 3.7646 2.7039 2.4519 1.3404 1.1605 1.1605 0.9727 0.9727 1.0228
1.0228 0.9156 0.9156 0.7481 0.7481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78118.92000649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46254945
PAW double counting = 82625.31603180 -82228.78016304
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5218.13055843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77888677 eV
energy without entropy = -843.79048263 energy(sigma->0) = -843.78275206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3808241E-04 (-0.7791494E-06)
number of electron 560.0000355 magnetization
augmentation part 41.6579119 magnetization
Broyden mixing:
rms(total) = 0.58180E-03 rms(broyden)= 0.58171E-03
rms(prec ) = 0.62389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
7.8903 3.8669 2.8015 2.4473 1.7819 1.0340 1.0340 1.1833 1.1833 0.9742
0.9742 1.0799 0.9867 0.8525 0.8525 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78118.92292625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46445015
PAW double counting = 82626.09342928 -82229.55747417
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5218.12966381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77892486 eV
energy without entropy = -843.79052071 energy(sigma->0) = -843.78279014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2782329E-04 (-0.2567458E-06)
number of electron 560.0000355 magnetization
augmentation part 41.6579334 magnetization
Broyden mixing:
rms(total) = 0.32444E-03 rms(broyden)= 0.32441E-03
rms(prec ) = 0.35279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
8.0613 4.5943 2.9195 2.4726 2.3355 1.0766 1.0766 1.0622 1.0622 1.2007
1.0469 1.0358 1.0358 0.9180 0.9180 0.8193 0.8193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78118.90414052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46447176
PAW double counting = 82626.83296728 -82230.29656684
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5218.14894430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77895268 eV
energy without entropy = -843.79054854 energy(sigma->0) = -843.78281797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1168464E-04 (-0.2450454E-06)
number of electron 560.0000355 magnetization
augmentation part 41.6578814 magnetization
Broyden mixing:
rms(total) = 0.15246E-03 rms(broyden)= 0.15226E-03
rms(prec ) = 0.16885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8518
7.9721 4.7090 2.9464 2.5229 2.3413 1.3545 1.0304 1.0304 1.0834 1.0834
1.0599 1.0599 0.9503 0.9503 0.9617 0.7672 0.7672 0.7418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78118.90419319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46532211
PAW double counting = 82627.47510977 -82230.93878245
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5218.14968054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77896436 eV
energy without entropy = -843.79056022 energy(sigma->0) = -843.78282965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1321052E-05 (-0.6175665E-07)
number of electron 560.0000355 magnetization
augmentation part 41.6578814 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46138.54449309
-Hartree energ DENC = -78118.91190329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46555467
PAW double counting = 82627.29886536 -82230.76265559
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5218.14208678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.77896569 eV
energy without entropy = -843.79056154 energy(sigma->0) = -843.78283097
--------------------------------------------------------------------------------------------------------
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 -90.2133 2 -90.2525 3 -90.1013 4 -89.9996 5 -89.9751
6 -90.2221 7 -90.2279 8 -90.1209 9 -90.2032 10 -89.4734
11 -89.9757 12 -90.2866 13 -90.2103 14 -90.0197 15 -90.3529
16 -90.2320 17 -91.0087 18 -90.0129 19 -90.2622 20 -90.1924
21 -90.2927 22 -90.1517 23 -90.1350 24 -90.5697 25 -89.9938
26 -90.4243 27 -90.1887 28 -91.0962 29 -90.6841 30 -90.4817
31 -90.4228 32 -75.5094 33 -76.1811 34 -76.1283 35 -75.9090
36 -76.5242 37 -76.0164 38 -76.1246 39 -75.5915 40 -76.0849
41 -76.1427 42 -76.0923 43 -75.6525 44 -76.1220 45 -76.2040
46 -76.1276 47 -76.5752 48 -75.5367 49 -75.9243 50 -76.0844
51 -75.7776 52 -76.5017 53 -76.1210 54 -76.1366 55 -76.0460
56 -76.0739 57 -76.1369 58 -76.0738 59 -76.1789 60 -76.0642
61 -76.0272 62 -76.3690 63 -75.5372 64 -76.3661 65 -76.1118
66 -76.7511 67 -76.5727 68 -76.3112 69 -76.0939 70 -76.4191
71 -76.0952 72 -76.2164 73 -76.0773 74 -76.3998 75 -76.1930
76 -76.5829 77 -76.2186 78 -76.2056 79 -75.5638 80 -75.9972
81 -76.0746 82 -76.4275 83 -76.5624 84 -76.1232 85 -76.1333
86 -76.7750 87 -76.0744 88 -76.3919 89 -76.0611 90 -76.3111
91 -76.1125 92 -76.2547 93 -76.1271 94 -75.5004 95 -76.5593
96 -76.2174 97 -76.1467 98 -76.1324 99 -75.5005 100 -76.4179
101 -74.5952 102 -38.9976 103 -40.7459 104 -39.0357 105 -40.7132
106 -39.0077 107 -40.7863 108 -39.0397 109 -40.7760 110 -40.2542
111 -40.1985 112 -40.3967 113 -39.9827 114 -39.6215 115 -41.4690
116 -40.5652 117 -38.3709
E-fermi : -1.2389 XC(G=0): -6.1391 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.7678 2.00000
4 -21.6596 2.00000
5 -21.5965 2.00000
6 -21.5132 2.00000
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207 -4.1733 2.00000
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255 -3.0788 2.00000
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258 -3.0331 2.00000
259 -3.0142 2.00000
260 -2.9930 2.00000
261 -2.9800 2.00000
262 -2.9757 2.00000
263 -2.9570 2.00000
264 -2.9220 2.00000
265 -2.8638 2.00000
266 -2.8333 2.00000
267 -2.7972 2.00000
268 -2.7732 2.00000
269 -2.7213 2.00000
270 -2.6679 2.00000
271 -2.6538 2.00000
272 -2.6258 2.00000
273 -2.6085 2.00000
274 -2.5398 2.00000
275 -2.4713 2.00000
276 -2.4599 2.00000
277 -2.3890 2.00000
278 -2.3861 2.00000
279 -2.1934 2.00000
280 -1.4073 1.99994
281 2.5995 -0.00000
282 3.0670 -0.00000
283 3.4800 -0.00000
284 3.7173 -0.00000
285 4.3019 0.00000
286 4.3527 0.00000
287 4.3802 0.00000
288 4.4123 0.00000
289 4.5891 0.00000
290 4.7120 0.00000
291 4.7758 0.00000
292 5.0096 0.00000
293 5.0779 0.00000
294 5.1240 0.00000
295 5.2272 0.00000
296 5.2500 0.00000
297 5.3276 0.00000
298 5.3783 0.00000
299 5.4524 0.00000
300 5.4817 0.00000
301 5.5987 0.00000
302 5.6531 0.00000
303 5.7660 0.00000
304 5.8383 0.00000
305 5.8771 0.00000
306 5.9023 0.00000
307 6.0002 0.00000
308 6.0609 0.00000
309 6.1451 0.00000
310 6.1565 0.00000
311 6.1998 0.00000
312 6.2294 0.00000
313 6.2589 0.00000
314 6.3248 0.00000
315 6.3548 0.00000
316 6.3662 0.00000
317 6.4147 0.00000
318 6.4270 0.00000
319 6.4591 0.00000
320 6.5112 0.00000
321 6.5290 0.00000
322 6.5780 0.00000
323 6.6005 0.00000
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325 6.6849 0.00000
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327 6.7519 0.00000
328 6.7688 0.00000
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331 6.8590 0.00000
332 6.8707 0.00000
333 6.8940 0.00000
334 6.9313 0.00000
335 6.9612 0.00000
336 7.0053 0.00000
337 7.0331 0.00000
338 7.0861 0.00000
339 7.1391 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7979 2.00000
3 -21.7417 2.00000
4 -21.6919 2.00000
5 -21.6248 2.00000
6 -21.5361 2.00000
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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
19.199 26.791 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.791 37.390 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
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-0.003 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.003 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.201 0.012 0.071 -0.082 -0.007 -0.031
-7.076 3.880 -0.119 -0.006 -0.040 0.047 0.004 0.018
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0.012 -0.006 0.057 6.437 0.021 -0.015 -2.146 -0.009
0.071 -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 57559.05204 57719.93337-69140.62978 51.62947 279.66077 -173.99156
Hartree 67650.98742 67411.50670-56943.54029 42.07571 317.48406 -116.57043
E(xc) -2610.93558 -2608.89935 -2610.72040 0.81802 -0.03277 -0.53793
Local ************************118189.31660 -68.79288 -609.11828 261.49680
n-local -801.71520 -792.28154 -777.53544 -8.47516 -2.25166 0.07948
augment 336.87699 330.42560 328.80318 -0.22065 0.54719 2.32671
Kinetic 10560.88009 10456.52145 10431.54938 -6.29625 6.81394 37.36982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5193903 -26.4933734 -39.1595646 10.7382593 -6.8967488 10.1728864
in kB -7.5765029 -19.0816306 -28.2043489 7.7341414 -4.9673256 7.3269364
external PRESSURE = -18.2874941 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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0.128E+03 -.125E+03 -.775E+03 -.156E+03 0.146E+03 0.744E+03 0.278E+02 -.217E+02 0.224E+02 -.161E-03 -.168E-03 0.704E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.184E-04 -.110E-03 -.713E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.405E-06 -.492E-04 -.134E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.587E-05 -.174E-04 -.951E-06
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.977E-05 0.989E-04 -.126E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.165E-04 -.872E-04 -.345E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.479E-04 -.582E-04 -.113E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.309E-04 -.380E-04 0.266E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.439E-04 0.101E-03 -.105E-03
-.276E+02 0.390E+02 -.269E+02 0.329E+02 -.423E+02 0.221E+02 -.532E+01 0.328E+01 0.476E+01 0.102E-03 -.901E-04 0.107E-04
0.450E+02 0.543E+02 -.947E+02 -.507E+02 -.589E+02 0.914E+02 0.575E+01 0.462E+01 0.340E+01 -.202E-04 0.217E-04 0.921E-04
0.487E+02 -.745E+02 -.146E+03 -.537E+02 0.811E+02 0.145E+03 0.500E+01 -.660E+01 0.524E+00 -.606E-05 -.345E-05 0.683E-04
-.258E+02 0.743E+02 -.160E+03 0.281E+02 -.821E+02 0.160E+03 -.221E+01 0.780E+01 -.283E+00 -.392E-04 0.517E-04 0.171E-03
0.250E+02 -.454E+01 -.193E+03 -.294E+02 0.198E+01 0.200E+03 0.443E+01 0.258E+01 -.631E+01 0.236E-04 0.510E-04 0.635E-04
-.868E+02 -.468E+02 -.171E+03 0.977E+02 0.543E+02 0.175E+03 -.832E+01 -.555E+01 -.251E+01 -.178E-03 -.176E-03 -.103E-04
-.216E+02 0.136E+02 -.194E+03 0.288E+02 -.187E+02 0.211E+03 -.446E+01 0.320E+01 -.101E+02 -.152E-05 -.600E-04 0.261E-04
0.290E+02 -.616E+02 -.178E+03 -.282E+02 0.600E+02 0.177E+03 0.780E+00 -.222E+01 -.261E+01 -.309E-04 0.811E-04 0.214E-03
-----------------------------------------------------------------------------------------------
-.760E+02 -.902E+02 0.489E+02 0.110E-12 0.568E-12 -.711E-12 0.760E+02 0.902E+02 -.489E+02 0.830E-03 -.221E-02 0.295E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.009287 0.070950 0.165852
3.58959 1.21708 7.20073 -0.067562 -0.055780 0.012676
2.96401 0.87015 14.27574 0.012513 -0.010794 -0.056532
0.92656 3.88259 3.51145 -0.009204 -0.028417 0.047167
0.85831 3.73111 10.84176 -0.135696 0.380474 -0.480327
3.37277 3.62283 5.36114 -0.002951 0.012921 -0.004447
3.32259 3.40887 12.58111 -0.068057 0.066665 0.141767
1.20356 6.15965 8.95365 -0.090223 -0.187586 0.269116
3.64701 6.09212 7.18926 -0.005799 0.002610 0.115868
3.11127 5.81533 14.39605 -0.162534 0.246932 0.400482
1.05408 8.74028 3.43899 0.003988 0.004881 0.045358
0.80825 8.54511 10.86511 0.289272 -0.108286 0.019538
3.45220 8.50379 5.35799 -0.013478 -0.030665 -0.010522
3.31499 8.19411 12.62058 0.023888 -0.075398 0.167086
6.03615 1.69686 9.06506 0.027486 -0.053197 -0.120568
8.42030 0.97298 7.22532 0.069408 -0.019571 -0.019601
7.91949 1.18632 14.44423 -0.010428 -0.045312 -0.026875
5.76205 3.60490 3.48479 0.045365 -0.011009 0.077630
5.79472 4.14746 10.80471 -0.268733 0.830227 -0.190816
8.20043 3.39586 5.38124 0.028638 0.035839 -0.006730
8.11332 3.44570 12.56078 0.039598 0.016742 0.000890
6.10805 6.62384 9.02796 -0.067693 -0.063779 0.186800
8.48264 5.90085 7.15209 0.044253 0.029913 0.092107
7.95351 6.40319 15.28873 0.259160 0.290273 -0.060357
5.83325 8.48218 3.46283 0.040381 0.001081 0.081412
5.69748 9.02149 10.85720 0.311681 -0.658614 0.659533
8.29882 8.29484 5.30974 0.006434 0.008058 -0.020287
8.14172 8.34376 12.77036 0.024768 -0.001536 0.020392
9.39711 3.78468 15.24342 0.206902 0.058506 -0.156301
5.31228 2.10249 15.29180 -0.211818 -0.221021 -0.151193
6.07680 4.70323 16.79429 -4.679839 3.328493 0.831767
0.64439 0.17696 2.42622 -0.012796 -0.005633 -0.010593
0.74100 0.30869 10.27768 -0.129958 0.035269 -0.129682
2.88448 2.37469 6.29324 -0.001078 0.028828 -0.002984
2.98822 1.83470 12.95147 0.017935 -0.033079 -0.013450
1.45151 2.64674 2.52576 0.004502 0.029877 -0.018646
1.46876 2.72366 9.72716 -0.021982 -0.152664 -0.121309
4.02164 4.79926 6.28100 0.019585 -0.093428 -0.041551
3.45149 4.29573 13.94946 0.045151 -0.056731 -0.059944
4.47974 3.03892 4.31776 0.039852 -0.020097 -0.029107
4.31661 3.68215 11.26569 -0.448778 -0.671534 1.299289
2.11706 4.27240 4.55941 -0.051704 0.020254 -0.019789
1.87383 3.95576 12.05303 -0.020536 0.017360 -0.073614
2.55190 0.71329 8.35220 0.044082 -0.002977 -0.053844
1.47203 0.73014 14.92151 -0.035582 0.002570 0.018452
0.08341 1.43866 7.87971 -0.045830 0.022438 -0.069234
8.73192 2.25084 15.40579 -0.046245 0.078276 0.095110
0.44175 5.09899 2.57529 -0.010644 -0.002451 -0.003426
0.63773 5.16482 10.10864 -0.220836 0.134846 -0.406987
2.95125 7.26048 6.28911 -0.016416 0.066552 -0.044513
3.65163 6.70346 13.13180 0.026476 0.055002 -0.162294
1.56248 7.45987 2.50371 0.002361 -0.013255 -0.012917
1.35048 7.61258 9.66019 -0.030816 0.091242 0.003524
4.05657 9.69745 6.29069 0.021052 -0.047284 -0.016687
3.62798 9.18994 13.87056 -0.000749 0.026652 -0.029278
4.59099 7.91576 4.35308 0.034834 0.002552 -0.010694
4.23281 8.50859 11.33557 0.437216 0.266629 -0.517941
2.22236 9.13945 4.50719 -0.038373 0.021938 -0.013656
1.76877 8.45287 12.17793 -0.076718 0.023382 -0.073325
2.64685 5.65476 8.40204 0.062744 0.023139 -0.097505
0.22681 6.28753 7.66557 -0.025591 0.055854 -0.097730
9.09223 5.31169 15.86119 0.018865 -0.130381 0.176227
5.38392 9.65427 2.45359 0.011491 -0.012994 -0.019322
5.55520 0.81078 10.34841 0.098320 -0.030800 0.191347
7.91224 1.92803 6.01403 -0.026497 0.041442 0.001934
7.61473 1.95155 13.02122 0.019798 -0.014320 0.005690
6.28554 2.33641 2.54176 -0.009972 0.012689 -0.018277
6.36658 3.19261 9.61539 0.074192 -0.070918 0.143895
8.51294 4.36385 6.64820 -0.005911 -0.108052 -0.072756
8.91980 4.18950 13.73652 -0.053511 -0.038337 -0.064877
9.44878 3.23774 4.36018 0.074997 -0.026569 -0.037150
9.16950 3.21020 11.41731 1.107381 -0.294038 -1.780478
6.92645 3.97821 4.56292 -0.066793 0.017442 -0.024851
6.82591 4.25732 12.05881 -0.012652 0.016218 -0.026594
7.34095 0.97883 8.43504 -0.071206 0.024040 0.037025
6.51005 0.93455 15.25944 0.022726 0.028281 0.039256
4.89956 1.84076 7.92183 0.043614 0.008679 0.039417
3.84742 1.44428 15.53708 0.040125 0.012884 0.040667
5.34721 4.79373 2.48188 -0.005460 0.005501 -0.040576
5.67529 5.67096 10.26805 -0.166015 0.058558 -0.361258
7.99725 6.80777 5.89551 -0.032605 0.051691 -0.033894
8.04467 7.00690 13.74376 -0.032686 -0.000028 -0.066739
6.32564 7.19929 2.52386 0.005397 0.004744 -0.015425
6.26555 8.12359 9.63228 0.003409 0.093309 -0.100592
8.61515 9.23336 6.60173 0.012225 -0.048794 -0.021412
8.62942 9.53336 13.90172 -0.013577 0.038044 0.002959
9.54610 8.16156 4.28925 0.078631 -0.022398 -0.023429
9.07397 8.10290 11.39116 -0.835871 0.224254 1.790085
7.02883 8.89158 4.49465 -0.079039 0.048928 -0.042270
6.70462 8.85263 12.16986 -0.008145 0.001946 -0.034054
7.51065 6.08997 8.43386 -0.002111 -0.015521 -0.047741
6.57781 5.55301 15.50284 -0.412401 0.217036 -0.469742
5.01577 6.66898 7.83504 -0.020921 0.016493 -0.087340
3.90794 5.97203 15.81644 -1.090642 3.361737 3.587476
5.54218 3.25214 16.39474 -0.678824 -0.631843 -0.327264
5.30450 2.68806 13.75559 0.021096 0.071808 -0.012543
8.09709 7.61766 16.37992 0.018780 -0.017135 -0.006939
1.17819 3.55736 15.74610 -0.048806 -0.009907 0.006244
1.57339 6.33318 14.58611 -0.164120 0.026348 -0.156630
7.22968 4.35366 17.74066 0.844733 -2.802010 1.997501
4.92383 5.76423 18.15367 -0.859285 0.108283 -8.443869
0.95210 1.12076 2.52247 0.002059 -0.017633 -0.005897
1.89314 2.93082 1.70904 0.007798 -0.015779 0.007422
0.88183 5.99330 2.57623 0.008673 0.005073 -0.000889
1.99364 7.70856 1.66965 0.000375 -0.011952 0.021508
5.71907 0.84666 2.54068 0.003838 -0.014123 -0.021072
6.66177 2.60193 1.68657 0.002276 -0.011538 0.011925
5.72170 5.71592 2.54705 0.013709 0.015308 -0.001869
6.71525 7.45201 1.67072 0.006521 -0.016600 0.016571
5.98192 2.26467 13.18496 0.039025 -0.027419 -0.021230
0.79305 0.17386 14.48981 0.024231 0.000142 0.006822
7.50051 8.37962 16.29004 -0.015066 -0.006185 0.024487
1.42378 2.60836 15.76639 0.021331 -0.011236 -0.000119
1.06112 6.00731 15.35072 0.025968 0.017097 0.014705
7.95734 4.86293 17.95341 2.583844 1.928776 0.805689
5.27447 5.51339 18.91850 2.750946 -1.909072 5.942630
3.57213 6.78738 16.67330 1.574154 -3.858289 -3.840947
-----------------------------------------------------------------------------------
total drift: 0.019520 0.001939 0.050517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.7789656859 eV
energy without entropy= -843.7905615437 energy(sigma->0) = -843.78283097
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.985 0.502 2.116
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 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.989 0.503 2.124
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.998 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.047
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 1.034 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.466 2.027
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 0.599 0.892 0.433 1.924
29 0.623 0.950 0.468 2.041
30 0.627 0.978 0.497 2.101
31 0.626 0.950 0.477 2.053
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 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.991 0.006 4.236
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 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.006 0.005 4.244
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 4.239
62 1.242 2.953 0.006 4.201
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.967 0.004 4.200
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 4.188
87 1.229 3.009 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.007 0.005 4.244
92 1.240 2.982 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.250 2.862 0.006 4.118
95 1.231 3.014 0.005 4.250
96 1.247 2.981 0.011 4.238
97 1.243 2.956 0.011 4.209
98 1.247 2.954 0.011 4.213
99 1.243 2.965 0.010 4.218
100 1.241 3.055 0.012 4.308
101 1.261 2.890 0.013 4.163
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 0.147 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 0.150 0.006 0.000 0.156
115 0.170 0.008 0.001 0.178
116 0.193 0.009 0.001 0.203
117 0.099 0.002 0.000 0.101
--------------------------------------------------
tot 108.18 239.30 16.13 363.60
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1089.114
User time (sec): 899.766
System time (sec): 189.348
Elapsed time (sec): 1089.463
Maximum memory used (kb): 942072.
Average memory used (kb): N/A
Minor page faults: 313139
Major page faults: 0
Voluntary context switches: 22550