iterations/neb0_image08_iter61_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 16:41:41
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 0.303 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 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 1.63 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 0.315 0.597 0.614- 39 1.62 94 1.63 99 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 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 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 0.810 0.124 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 0.813 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.608 0.495 0.721- 95 1.64 92 1.66 101 1.67 100 1.67
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 0.304 0.189 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 0.353 0.442 0.595- 10 1.62 7 1.63
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 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.658- 17 1.65 29 1.67
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 0.372 0.688 0.560- 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 0.373 0.945 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 0.181 0.868 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 0.927 0.543 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.881 0.979 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.673- 117 0.96 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.835 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.738 0.452 0.764- 115 0.97 31 1.67
101 0.504 0.578 0.765- 116 0.97 31 1.67
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 0.612 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.147 0.271 0.673- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.811 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.97
117 0.370 0.666 0.706- 94 0.96
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
0.303084620 0.089816990 0.609483510
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341192710 0.349726540 0.536994250
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.315341540 0.597117970 0.613681060
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339601530 0.842119200 0.538649930
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810353050 0.123824020 0.617491680
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832635930 0.353851060 0.536175570
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813407440 0.658726060 0.653782070
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834667370 0.855881140 0.545556840
0.963490340 0.389136780 0.650787500
0.540791860 0.222902040 0.652941610
0.608234410 0.495426470 0.720732430
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304191370 0.188564120 0.552691700
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352837120 0.441952220 0.594814660
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192510250 0.406294300 0.514245580
0.261885800 0.073200270 0.356510000
0.150210480 0.073958770 0.637088660
0.008559350 0.147641230 0.336342060
0.896576310 0.231853150 0.658264050
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.371685680 0.688405240 0.559961390
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373270450 0.945031010 0.591540140
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180993450 0.868074540 0.519927460
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926607860 0.542786600 0.678341070
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780852100 0.201259470 0.556359140
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916502110 0.429998110 0.586139190
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700805720 0.437406760 0.514656440
0.753356380 0.100451130 0.360046030
0.665698580 0.105079620 0.653043370
0.502812360 0.188906410 0.338139770
0.392603310 0.150326630 0.663154640
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823383350 0.719146580 0.587407730
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881017610 0.978907010 0.594573380
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687879260 0.908189100 0.519517930
0.770772090 0.624976230 0.359995680
0.667001950 0.581019700 0.664632620
0.514737690 0.684396840 0.334435130
0.401649520 0.615820110 0.672794940
0.554932480 0.344588290 0.698995770
0.541687060 0.277261080 0.586149040
0.834562510 0.784450540 0.699756100
0.120482200 0.367509920 0.672242880
0.157255810 0.649086930 0.622800080
0.737931710 0.451835130 0.763684300
0.503764290 0.578060510 0.765449540
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
0.612060000 0.231195520 0.562873660
0.080894700 0.016639370 0.618645380
0.770726090 0.860705070 0.696283190
0.146801020 0.270518860 0.673481890
0.108802190 0.617535630 0.656831690
0.811428970 0.518605250 0.767324970
0.537590830 0.572033280 0.804176940
0.369857120 0.665868830 0.705734060
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
0.30308462 0.08981699 0.60948351
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34119271 0.34972654 0.53699425
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31534154 0.59711797 0.61368106
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33960153 0.84211920 0.53864993
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81035305 0.12382402 0.61749168
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83263593 0.35385106 0.53617557
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81340744 0.65872606 0.65378207
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83466737 0.85588114 0.54555684
0.96349034 0.38913678 0.65078750
0.54079186 0.22290204 0.65294161
0.60823441 0.49542647 0.72073243
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30419137 0.18856412 0.55269170
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35283712 0.44195222 0.59481466
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19251025 0.40629430 0.51424558
0.26188580 0.07320027 0.35651000
0.15021048 0.07395877 0.63708866
0.00855935 0.14764123 0.33634206
0.89657631 0.23185315 0.65826405
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37168568 0.68840524 0.55996139
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37327045 0.94503101 0.59154014
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18099345 0.86807454 0.51992746
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92660786 0.54278660 0.67834107
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78085210 0.20125947 0.55635914
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91650211 0.42999811 0.58613919
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70080572 0.43740676 0.51465644
0.75335638 0.10045113 0.36004603
0.66569858 0.10507962 0.65304337
0.50281236 0.18890641 0.33813977
0.39260331 0.15032663 0.66315464
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82338335 0.71914658 0.58740773
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88101761 0.97890701 0.59457338
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68787926 0.90818910 0.51951793
0.77077209 0.62497623 0.35999568
0.66700195 0.58101970 0.66463262
0.51473769 0.68439684 0.33443513
0.40164952 0.61582011 0.67279494
0.55493248 0.34458829 0.69899577
0.54168706 0.27726108 0.58614904
0.83456251 0.78445054 0.69975610
0.12048220 0.36750992 0.67224288
0.15725581 0.64908693 0.62280008
0.73793171 0.45183513 0.76368430
0.50376429 0.57806051 0.76544954
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
0.61206000 0.23119552 0.56287366
0.08089470 0.01663937 0.61864538
0.77072609 0.86070507 0.69628319
0.14680102 0.27051886 0.67348189
0.10880219 0.61753563 0.65683169
0.81142897 0.51860525 0.76732497
0.53759083 0.57203328 0.80417694
0.36985712 0.66586883 0.70573406
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95335352 0.87520549 14.27878464
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32469095 3.40784732 12.58052945
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.07278888 5.81850858 14.37712350
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30918598 8.20587896 12.61931819
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89633943 1.20658087 14.46639748
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11347095 3.44803796 12.56134968
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92610239 6.41883752 15.31659713
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13326595 8.33997971 12.78113107
9.38855819 3.79187331 15.24644130
5.26964894 2.17202881 15.29690710
5.92683073 4.82759406 16.88508874
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96413805 1.83742913 12.94828429
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43815781 4.30652386 13.93512751
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87588148 3.95906167 12.04758089
2.55189904 0.71328685 8.35220220
1.46369898 0.72067792 14.92550926
0.08340505 1.43866339 7.87971415
8.73652647 2.25925129 15.42159952
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.62182421 6.70804095 13.11859626
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63726671 9.20868457 13.85841311
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76365809 8.45879610 12.18069416
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02916350 5.28908632 15.89195752
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60887274 1.96113668 13.03420390
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93068984 4.19003918 13.73188138
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82887519 4.26223144 12.05720639
7.34094564 0.97882796 8.43504318
6.48677999 1.02392944 15.29929110
4.89956454 1.84076451 7.92183033
3.82565229 1.46483079 15.53617470
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02331085 7.00759440 13.76160033
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58491752 9.53878316 13.92947488
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70291563 8.84968521 12.17109982
7.51064989 6.08996838 8.43386359
6.49948044 5.66164188 15.57080034
5.01576877 6.66898182 7.83503921
3.91380145 6.00074821 15.76202456
5.40743966 3.35777857 16.37584922
5.27837205 2.70172069 13.73211214
8.13224416 7.64393709 16.39366199
1.17401711 3.58113426 15.74909107
1.53235093 6.32491075 14.59076098
7.19064272 4.40282609 17.89135140
4.90884045 5.63280659 17.93270688
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
5.96410850 2.25284313 13.18682399
0.78826384 0.16213935 14.49342600
7.51020165 8.38698563 16.31229976
1.43047612 2.63602234 15.77811820
1.06020336 6.01746479 15.38804265
7.90682354 5.05345551 17.97664385
5.23845708 5.57407533 18.84000001
3.60400613 6.48843896 16.53371172
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1348
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) : 0.4236889E+04 (-0.2386357E+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 = 46089.82964066
-Hartree energ DENC = -76195.38958702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98102315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00787610
eigenvalues EBANDS = -1930.58398392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.88913317 eV
energy without entropy = 4236.89700927 energy(sigma->0) = 4236.89175854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665233E+04 (-0.4566094E+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 = 46089.82964066
-Hartree energ DENC = -76195.38958702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98102315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01112482
eigenvalues EBANDS = -6595.83577654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.34365853 eV
energy without entropy = -428.35478335 energy(sigma->0) = -428.34736680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145915E+03 (-0.5124048E+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 = 46089.82964066
-Hartree energ DENC = -76195.38958702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98102315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16004179
eigenvalues EBANDS = -7110.57621269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93517771 eV
energy without entropy = -943.09521950 energy(sigma->0) = -942.98852497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225117E+02 (-0.1220576E+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 = 46089.82964066
-Hartree energ DENC = -76195.38958702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98102315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16683985
eigenvalues EBANDS = -7122.83418462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18635157 eV
energy without entropy = -955.35319142 energy(sigma->0) = -955.24196485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4022833E+00 (-0.4017353E+00)
number of electron 560.0000492 magnetization
augmentation part 51.8917881 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84394E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -76195.38958702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98102315
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16586200
eigenvalues EBANDS = -7123.23549010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58863490 eV
energy without entropy = -955.75449690 energy(sigma->0) = -955.64392224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079707E+03 (-0.4713236E+02)
number of electron 560.0000412 magnetization
augmentation part 42.2531744 magnetization
Broyden mixing:
rms(total) = 0.37651E+01 rms(broyden)= 0.37627E+01
rms(prec ) = 0.37990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -77523.96736489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83937504
PAW double counting = 45895.56375462 -45498.93944002
entropy T*S EENTRO = 0.07553986
eigenvalues EBANDS = -5746.73665086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61797459 eV
energy without entropy = -847.69351445 energy(sigma->0) = -847.64315455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6607543E+00 (-0.1482709E+01)
number of electron 560.0000410 magnetization
augmentation part 41.5697899 magnetization
Broyden mixing:
rms(total) = 0.14844E+01 rms(broyden)= 0.14842E+01
rms(prec ) = 0.15142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2595 1.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -77741.75137502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98799124
PAW double counting = 65473.71929069 -65076.77870605
entropy T*S EENTRO = 0.11295115
eigenvalues EBANDS = -5539.79418393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95722026 eV
energy without entropy = -847.07017141 energy(sigma->0) = -846.99487065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2765669E+00 (-0.2336393E+00)
number of electron 560.0000415 magnetization
augmentation part 41.7853614 magnetization
Broyden mixing:
rms(total) = 0.60418E+00 rms(broyden)= 0.60409E+00
rms(prec ) = 0.62333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
1.0726 1.0726 2.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -77853.12558187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08785594
PAW double counting = 75977.14803144 -75580.23215942
entropy T*S EENTRO = 0.01443314
eigenvalues EBANDS = -5432.12004424
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68065336 eV
energy without entropy = -846.69508649 energy(sigma->0) = -846.68546440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1313100E+00 (-0.7360512E-01)
number of electron 560.0000412 magnetization
augmentation part 41.7115590 magnetization
Broyden mixing:
rms(total) = 0.15320E+00 rms(broyden)= 0.15288E+00
rms(prec ) = 0.16976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
2.4785 1.1334 1.1334 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -77965.86136636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02987505
PAW double counting = 82550.39185470 -82154.01154014
entropy T*S EENTRO = 0.08411474
eigenvalues EBANDS = -5323.72909300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54934337 eV
energy without entropy = -846.63345810 energy(sigma->0) = -846.57738161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.1228408E-01 (-0.1725107E-01)
number of electron 560.0000416 magnetization
augmentation part 41.6796204 magnetization
Broyden mixing:
rms(total) = 0.17499E+00 rms(broyden)= 0.17417E+00
rms(prec ) = 0.20313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.4917 1.2820 1.0630 0.9026 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -77996.20062944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19087635
PAW double counting = 83192.97602407 -82796.62917229
entropy T*S EENTRO = 0.12315255
eigenvalues EBANDS = -5294.54412218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53705928 eV
energy without entropy = -846.66021183 energy(sigma->0) = -846.57811013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.1942403E-01 (-0.8022518E-02)
number of electron 560.0000414 magnetization
augmentation part 41.6736092 magnetization
Broyden mixing:
rms(total) = 0.14358E+00 rms(broyden)= 0.14270E+00
rms(prec ) = 0.16076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
2.5297 1.2460 1.0918 0.6526 0.6526 0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78008.24005136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33825148
PAW double counting = 83075.25455720 -82678.87679247
entropy T*S EENTRO = 0.13094411
eigenvalues EBANDS = -5282.67135587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51763525 eV
energy without entropy = -846.64857937 energy(sigma->0) = -846.56128329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.8269632E-02 (-0.1221959E-01)
number of electron 560.0000412 magnetization
augmentation part 41.6764446 magnetization
Broyden mixing:
rms(total) = 0.87250E-01 rms(broyden)= 0.86531E-01
rms(prec ) = 0.10787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
2.5430 1.4095 1.0566 0.8974 0.8974 0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78015.26985940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42661136
PAW double counting = 83087.99622889 -82691.60320715
entropy T*S EENTRO = 0.13065660
eigenvalues EBANDS = -5275.73660757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50936562 eV
energy without entropy = -846.64002222 energy(sigma->0) = -846.55291782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1456933E-01 (-0.7794028E-02)
number of electron 560.0000412 magnetization
augmentation part 41.6765657 magnetization
Broyden mixing:
rms(total) = 0.57963E-01 rms(broyden)= 0.57703E-01
rms(prec ) = 0.69223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
2.5741 1.5367 1.0600 1.0285 1.0285 0.4955 0.3015 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78023.56204817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52189838
PAW double counting = 82885.58092298 -82489.14285062
entropy T*S EENTRO = 0.13571097
eigenvalues EBANDS = -5267.57524148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49479629 eV
energy without entropy = -846.63050726 energy(sigma->0) = -846.54003328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6158680E-02 (-0.2708087E-02)
number of electron 560.0000413 magnetization
augmentation part 41.6777547 magnetization
Broyden mixing:
rms(total) = 0.35536E-01 rms(broyden)= 0.35472E-01
rms(prec ) = 0.47815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.4785 2.4785 1.0427 1.0427 0.7617 0.7617 0.6234 0.3009 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78036.53501802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63726878
PAW double counting = 82720.37213527 -82323.89029158
entropy T*S EENTRO = 0.14157896
eigenvalues EBANDS = -5254.76112267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48863761 eV
energy without entropy = -846.63021657 energy(sigma->0) = -846.53583060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.1071157E-02 (-0.4544182E-02)
number of electron 560.0000412 magnetization
augmentation part 41.6768790 magnetization
Broyden mixing:
rms(total) = 0.63949E-01 rms(broyden)= 0.63489E-01
rms(prec ) = 0.81488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.5123 2.3546 1.0345 1.0345 0.9088 0.9088 0.6351 0.3186 0.3186 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78053.09212035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74694063
PAW double counting = 82430.74762822 -82034.20677585
entropy T*S EENTRO = 0.14803182
eigenvalues EBANDS = -5238.38022489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48970877 eV
energy without entropy = -846.63774058 energy(sigma->0) = -846.53905271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.5361225E-02 (-0.1189411E-02)
number of electron 560.0000412 magnetization
augmentation part 41.6755048 magnetization
Broyden mixing:
rms(total) = 0.33651E-01 rms(broyden)= 0.33570E-01
rms(prec ) = 0.43127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
2.5765 2.3552 1.0963 1.0963 1.0502 1.0502 0.6239 0.6239 0.3150 0.3150
0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78056.85959578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76489825
PAW double counting = 82445.88078379 -82049.33862674
entropy T*S EENTRO = 0.14653667
eigenvalues EBANDS = -5234.62515539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48434754 eV
energy without entropy = -846.63088422 energy(sigma->0) = -846.53319310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2118221E-03 (-0.4914219E-03)
number of electron 560.0000413 magnetization
augmentation part 41.6756174 magnetization
Broyden mixing:
rms(total) = 0.15798E-01 rms(broyden)= 0.15696E-01
rms(prec ) = 0.23016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.7424 2.5046 1.1570 1.1570 1.0888 1.0888 0.7435 0.7435 0.6126 0.3179
0.3179 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78065.79727563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80766612
PAW double counting = 82441.16008961 -82044.60276369
entropy T*S EENTRO = 0.14608393
eigenvalues EBANDS = -5225.74517136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48455937 eV
energy without entropy = -846.63064330 energy(sigma->0) = -846.53325401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1640147E-02 (-0.1853140E-03)
number of electron 560.0000412 magnetization
augmentation part 41.6763694 magnetization
Broyden mixing:
rms(total) = 0.10301E-01 rms(broyden)= 0.10210E-01
rms(prec ) = 0.15251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
3.0466 2.5590 1.2139 1.2139 1.2149 1.2149 0.8017 0.8017 0.7211 0.7211
0.3178 0.3178 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78075.42443349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84585097
PAW double counting = 82412.72696635 -82016.15404025
entropy T*S EENTRO = 0.14782023
eigenvalues EBANDS = -5216.17517497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48619951 eV
energy without entropy = -846.63401974 energy(sigma->0) = -846.53547292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3242397E-02 (-0.1646587E-03)
number of electron 560.0000412 magnetization
augmentation part 41.6762671 magnetization
Broyden mixing:
rms(total) = 0.90086E-02 rms(broyden)= 0.89762E-02
rms(prec ) = 0.11864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
3.5919 2.6074 1.7064 1.2028 1.2028 1.1168 0.8669 0.8669 0.7742 0.7742
0.6333 0.3178 0.3178 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78084.71020783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87459394
PAW double counting = 82417.23135874 -82020.65398109
entropy T*S EENTRO = 0.14897349
eigenvalues EBANDS = -5206.92699083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48944191 eV
energy without entropy = -846.63841540 energy(sigma->0) = -846.53909974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3486961E-02 (-0.9492082E-04)
number of electron 560.0000412 magnetization
augmentation part 41.6755750 magnetization
Broyden mixing:
rms(total) = 0.56132E-02 rms(broyden)= 0.55821E-02
rms(prec ) = 0.71658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
4.1079 2.6109 2.0312 1.2104 1.2104 0.8780 0.8780 1.0308 0.9248 0.6993
0.6993 0.5739 0.3178 0.3178 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78091.85886771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89341846
PAW double counting = 82433.19513507 -82036.61857927
entropy T*S EENTRO = 0.15000210
eigenvalues EBANDS = -5199.80084917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49292887 eV
energy without entropy = -846.64293097 energy(sigma->0) = -846.54292957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1744933E-02 (-0.3261618E-04)
number of electron 560.0000412 magnetization
augmentation part 41.6753458 magnetization
Broyden mixing:
rms(total) = 0.39074E-02 rms(broyden)= 0.38970E-02
rms(prec ) = 0.49452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
4.5176 2.6537 2.1934 1.3124 1.3124 1.0596 0.8996 0.8996 0.9346 0.9346
0.7081 0.7081 0.3178 0.3178 0.3244 0.5136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78094.72032580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90003061
PAW double counting = 82449.27045766 -82052.69613831
entropy T*S EENTRO = 0.14990425
eigenvalues EBANDS = -5196.94541386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49467380 eV
energy without entropy = -846.64457805 energy(sigma->0) = -846.54464189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1415267E-02 (-0.1287272E-04)
number of electron 560.0000412 magnetization
augmentation part 41.6750255 magnetization
Broyden mixing:
rms(total) = 0.25914E-02 rms(broyden)= 0.25873E-02
rms(prec ) = 0.33726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
5.6128 2.6679 2.4118 1.3100 1.0201 1.0201 1.1649 1.1649 1.0407 0.8251
0.8251 0.7434 0.7434 0.3178 0.3178 0.3244 0.5146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78096.74588850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90260123
PAW double counting = 82461.20585211 -82064.63391781
entropy T*S EENTRO = 0.14993463
eigenvalues EBANDS = -5194.92148237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49608907 eV
energy without entropy = -846.64602369 energy(sigma->0) = -846.54606728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.9431115E-03 (-0.7421485E-05)
number of electron 560.0000412 magnetization
augmentation part 41.6749055 magnetization
Broyden mixing:
rms(total) = 0.16242E-02 rms(broyden)= 0.16146E-02
rms(prec ) = 0.20342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
6.1682 2.7013 2.5493 1.4674 1.4674 1.1559 1.1559 1.0218 1.0218 0.8900
0.8900 0.7436 0.7436 0.6282 0.3178 0.3178 0.3244 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78098.29800667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90467408
PAW double counting = 82467.01269695 -82070.44166079
entropy T*S EENTRO = 0.14996280
eigenvalues EBANDS = -5193.37151019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49703218 eV
energy without entropy = -846.64699498 energy(sigma->0) = -846.54701978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3936318E-03 (-0.3062544E-05)
number of electron 560.0000412 magnetization
augmentation part 41.6749392 magnetization
Broyden mixing:
rms(total) = 0.13668E-02 rms(broyden)= 0.13605E-02
rms(prec ) = 0.17028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
6.5357 2.9892 2.5625 1.7070 1.7070 1.0525 1.0525 1.1546 1.1546 0.8428
0.8428 0.8701 0.7233 0.7233 0.3178 0.3178 0.3244 0.5956 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78098.63889081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90385134
PAW double counting = 82467.43046916 -82070.85975142
entropy T*S EENTRO = 0.14975411
eigenvalues EBANDS = -5193.02966984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49742581 eV
energy without entropy = -846.64717992 energy(sigma->0) = -846.54734385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.2871439E-03 (-0.2172371E-05)
number of electron 560.0000412 magnetization
augmentation part 41.6749602 magnetization
Broyden mixing:
rms(total) = 0.91378E-03 rms(broyden)= 0.91034E-03
rms(prec ) = 0.11654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
7.2425 3.1813 2.5581 2.1772 1.3221 1.3221 1.0682 1.0682 1.0401 0.8358
0.8358 0.9355 0.9355 0.7228 0.7228 0.3178 0.3178 0.3244 0.6084 0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78098.96446078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90310973
PAW double counting = 82466.43250025 -82069.86183377
entropy T*S EENTRO = 0.14980397
eigenvalues EBANDS = -5192.70364401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49771296 eV
energy without entropy = -846.64751693 energy(sigma->0) = -846.54764761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1008235E-03 (-0.9302426E-06)
number of electron 560.0000412 magnetization
augmentation part 41.6749468 magnetization
Broyden mixing:
rms(total) = 0.64561E-03 rms(broyden)= 0.63821E-03
rms(prec ) = 0.75811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
7.3804 3.2682 2.5594 2.1930 1.3757 1.3757 1.1648 1.1648 1.0092 1.0092
0.8772 0.8772 0.8449 0.8449 0.6872 0.6872 0.3178 0.3178 0.3244 0.5990
0.5308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78099.08277448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90327645
PAW double counting = 82465.05633938 -82068.48559022
entropy T*S EENTRO = 0.14977960
eigenvalues EBANDS = -5192.58565616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49781378 eV
energy without entropy = -846.64759338 energy(sigma->0) = -846.54774031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4022045E-04 (-0.5534621E-06)
number of electron 560.0000412 magnetization
augmentation part 41.6749491 magnetization
Broyden mixing:
rms(total) = 0.34022E-03 rms(broyden)= 0.33883E-03
rms(prec ) = 0.40402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
7.6248 3.5894 2.5789 2.3582 2.3582 1.2373 1.2373 1.1034 1.1034 0.9482
0.9482 0.8082 0.8082 0.7577 0.7577 0.7316 0.7316 0.3178 0.3178 0.3244
0.5844 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78099.07297446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90319170
PAW double counting = 82464.59456679 -82068.02367142
entropy T*S EENTRO = 0.14971785
eigenvalues EBANDS = -5192.59549611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49785400 eV
energy without entropy = -846.64757185 energy(sigma->0) = -846.54775995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3745345E-04 (-0.3038865E-06)
number of electron 560.0000412 magnetization
augmentation part 41.6749593 magnetization
Broyden mixing:
rms(total) = 0.30432E-03 rms(broyden)= 0.30261E-03
rms(prec ) = 0.38000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
7.9393 4.0543 2.6193 2.5347 2.1235 1.1728 1.1728 0.9765 0.9765 1.0516
1.0516 0.9738 0.9738 0.8113 0.8113 0.7178 0.7178 0.7492 0.3178 0.3178
0.3244 0.5742 0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78099.06854909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90322394
PAW double counting = 82464.60193799 -82068.03096637
entropy T*S EENTRO = 0.14966435
eigenvalues EBANDS = -5192.60001392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49789145 eV
energy without entropy = -846.64755581 energy(sigma->0) = -846.54777957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9180585E-05 (-0.1665642E-06)
number of electron 560.0000412 magnetization
augmentation part 41.6749593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.82964066
-Hartree energ DENC = -78099.08359755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90339080
PAW double counting = 82463.82671751 -82067.25560785
entropy T*S EENTRO = 0.14966318
eigenvalues EBANDS = -5192.58527837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49790063 eV
energy without entropy = -846.64756382 energy(sigma->0) = -846.54778836
--------------------------------------------------------------------------------------------------------
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 -90.0987 2 -90.1141 3 -90.1440 4 -89.9213 5 -89.9546
6 -90.1074 7 -90.2536 8 -90.0465 9 -90.0655 10 -89.6530
11 -89.9209 12 -90.2255 13 -90.1049 14 -90.0216 15 -90.2227
16 -90.0757 17 -90.9641 18 -89.9249 19 -90.1849 20 -90.0765
21 -90.2494 22 -90.0116 23 -89.9996 24 -90.5122 25 -89.9260
26 -90.3377 27 -90.0878 28 -91.0878 29 -90.6140 30 -90.4296
31 -90.2548 32 -75.4755 33 -76.0920 34 -75.9886 35 -76.0283
36 -76.4685 37 -75.9501 38 -75.9814 39 -75.6324 40 -75.9888
41 -76.1126 42 -76.0096 43 -75.7310 44 -75.9767 45 -76.2458
46 -75.9533 47 -76.4855 48 -75.4576 49 -75.9327 50 -75.9413
51 -75.8502 52 -76.4554 53 -76.0659 54 -75.9997 55 -76.1186
56 -75.9958 57 -76.0847 58 -76.0055 59 -76.1740 60 -75.9396
61 -75.9123 62 -76.3423 63 -75.4644 64 -76.2669 65 -75.9511
66 -76.7146 67 -76.5006 68 -76.2029 69 -75.9505 70 -76.3702
71 -76.0089 72 -76.1909 73 -76.0021 74 -76.3318 75 -76.0173
76 -76.5160 77 -76.0665 78 -76.1964 79 -75.4618 80 -75.8740
81 -75.9312 82 -76.3860 83 -76.5062 84 -75.9891 85 -75.9814
86 -76.6987 87 -76.0187 88 -76.3175 89 -76.0147 90 -76.2385
91 -75.9486 92 -75.9662 93 -75.9607 94 -75.8315 95 -76.2664
96 -76.2568 97 -76.1368 98 -76.1532 99 -75.7228 100 -75.7233
101 -76.0558 102 -38.9546 103 -40.6985 104 -38.9679 105 -40.6782
106 -38.9368 107 -40.7243 108 -38.9548 109 -40.7318 110 -40.2268
111 -40.2329 112 -40.4143 113 -40.0348 114 -39.8444 115 -40.0451
116 -40.3541 117 -40.0955
E-fermi : -2.3064 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1993 2.00000
2 -21.6835 2.00000
3 -21.6312 2.00000
4 -21.5257 2.00000
5 -21.4908 2.00000
6 -21.3768 2.00000
7 -21.3710 2.00000
8 -21.3468 2.00000
9 -21.3147 2.00000
10 -21.2775 2.00000
11 -21.2696 2.00000
12 -21.2526 2.00000
13 -21.1825 2.00000
14 -21.1084 2.00000
15 -21.0286 2.00000
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19 -20.8326 2.00000
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23 -20.7491 2.00000
24 -20.6887 2.00000
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27 -20.4435 2.00000
28 -20.4078 2.00000
29 -20.3422 2.00000
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33 -20.2525 2.00000
34 -20.1975 2.00000
35 -20.1889 2.00000
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52 -19.7192 2.00000
53 -19.7055 2.00000
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55 -19.6690 2.00000
56 -19.6653 2.00000
57 -19.6642 2.00000
58 -19.6535 2.00000
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60 -19.6372 2.00000
61 -19.6309 2.00000
62 -19.6201 2.00000
63 -19.6165 2.00000
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65 -19.5837 2.00000
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67 -19.5584 2.00000
68 -19.5501 2.00000
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78 -10.6651 2.00000
79 -10.6246 2.00000
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82 -9.9667 2.00000
83 -9.9513 2.00000
84 -9.8932 2.00000
85 -9.7757 2.00000
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90 -9.5851 2.00000
91 -9.5590 2.00000
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93 -9.0103 2.00000
94 -8.8997 2.00000
95 -8.8654 2.00000
96 -8.7960 2.00000
97 -8.7413 2.00000
98 -8.7206 2.00000
99 -8.6321 2.00000
100 -8.6105 2.00000
101 -8.5611 2.00000
102 -8.5095 2.00000
103 -8.4254 2.00000
104 -8.3171 2.00000
105 -8.2872 2.00000
106 -8.2389 2.00000
107 -8.1746 2.00000
108 -8.1038 2.00000
109 -8.0225 2.00000
110 -8.0159 2.00000
111 -8.0004 2.00000
112 -7.9872 2.00000
113 -7.9020 2.00000
114 -7.8814 2.00000
115 -7.8759 2.00000
116 -7.8264 2.00000
117 -7.8174 2.00000
118 -7.8010 2.00000
119 -7.7518 2.00000
120 -7.7185 2.00000
121 -7.6906 2.00000
122 -7.6520 2.00000
123 -7.6443 2.00000
124 -7.6058 2.00000
125 -7.5643 2.00000
126 -7.5348 2.00000
127 -7.5120 2.00000
128 -7.4772 2.00000
129 -7.4603 2.00000
130 -7.4365 2.00000
131 -7.4128 2.00000
132 -7.3982 2.00000
133 -7.3498 2.00000
134 -7.3355 2.00000
135 -7.3294 2.00000
136 -7.2372 2.00000
137 -7.1951 2.00000
138 -7.1787 2.00000
139 -6.9793 2.00000
140 -6.9093 2.00000
141 -6.7233 2.00000
142 -6.3581 2.00000
143 -6.0440 2.00000
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145 -5.7385 2.00000
146 -5.6650 2.00000
147 -5.6606 2.00000
148 -5.5716 2.00000
149 -5.4976 2.00000
150 -5.4747 2.00000
151 -5.4255 2.00000
152 -5.4083 2.00000
153 -5.3802 2.00000
154 -5.3447 2.00000
155 -5.3293 2.00000
156 -5.2825 2.00000
157 -5.2722 2.00000
158 -5.2679 2.00000
159 -5.2411 2.00000
160 -5.2106 2.00000
161 -5.1984 2.00000
162 -5.1562 2.00000
163 -5.1394 2.00000
164 -5.1246 2.00000
165 -5.1059 2.00000
166 -5.0916 2.00000
167 -5.0471 2.00000
168 -4.9945 2.00000
169 -4.9580 2.00000
170 -4.9388 2.00000
171 -4.9187 2.00000
172 -4.9022 2.00000
173 -4.8815 2.00000
174 -4.8349 2.00000
175 -4.8246 2.00000
176 -4.8148 2.00000
177 -4.7848 2.00000
178 -4.7575 2.00000
179 -4.7087 2.00000
180 -4.6934 2.00000
181 -4.6691 2.00000
182 -4.6434 2.00000
183 -4.6394 2.00000
184 -4.6183 2.00000
185 -4.5824 2.00000
186 -4.5600 2.00000
187 -4.5536 2.00000
188 -4.5381 2.00000
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190 -4.5136 2.00000
191 -4.4983 2.00000
192 -4.4399 2.00000
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194 -4.4127 2.00000
195 -4.3971 2.00000
196 -4.3888 2.00000
197 -4.3442 2.00000
198 -4.3360 2.00000
199 -4.3257 2.00000
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201 -4.2434 2.00000
202 -4.2069 2.00000
203 -4.1858 2.00000
204 -4.1592 2.00000
205 -4.1408 2.00000
206 -4.1251 2.00000
207 -4.1112 2.00000
208 -4.0796 2.00000
209 -4.0670 2.00000
210 -4.0501 2.00000
211 -4.0414 2.00000
212 -4.0150 2.00000
213 -3.9733 2.00000
214 -3.9135 2.00000
215 -3.8861 2.00000
216 -3.8684 2.00000
217 -3.8532 2.00000
218 -3.8063 2.00000
219 -3.7880 2.00000
220 -3.7713 2.00000
221 -3.7596 2.00000
222 -3.7376 2.00000
223 -3.7238 2.00000
224 -3.6805 2.00000
225 -3.6592 2.00000
226 -3.6259 2.00000
227 -3.6162 2.00000
228 -3.5972 2.00000
229 -3.5811 2.00000
230 -3.5720 2.00000
231 -3.5573 2.00000
232 -3.5483 2.00000
233 -3.5340 2.00000
234 -3.4850 2.00000
235 -3.4738 2.00000
236 -3.4259 2.00000
237 -3.4162 2.00000
238 -3.4034 2.00000
239 -3.3839 2.00000
240 -3.3659 2.00000
241 -3.3610 2.00000
242 -3.3164 2.00000
243 -3.2959 2.00000
244 -3.2783 2.00000
245 -3.2477 2.00000
246 -3.2112 2.00000
247 -3.1831 2.00000
248 -3.1663 2.00000
249 -3.1566 2.00000
250 -3.1489 2.00000
251 -3.1223 2.00000
252 -3.1075 2.00000
253 -3.0807 2.00000
254 -3.0547 2.00000
255 -3.0323 2.00000
256 -3.0028 2.00001
257 -2.9934 2.00001
258 -2.9612 2.00004
259 -2.9589 2.00004
260 -2.9389 2.00007
261 -2.9369 2.00008
262 -2.8980 2.00024
263 -2.8813 2.00037
264 -2.8558 2.00072
265 -2.8489 2.00085
266 -2.8014 2.00258
267 -2.7506 2.00734
268 -2.7264 2.01141
269 -2.6960 2.01884
270 -2.6594 2.03161
271 -2.6557 2.03314
272 -2.5926 2.06115
273 -2.5495 2.07089
274 -2.5364 2.06902
275 -2.5002 2.04327
276 -2.4820 2.01478
277 -2.4590 1.95996
278 -2.4452 1.91557
279 -2.4084 1.75136
280 -2.3962 1.68206
281 2.6895 -0.00000
282 3.1132 0.00000
283 3.6563 0.00000
284 4.0530 0.00000
285 4.3699 0.00000
286 4.3916 0.00000
287 4.4949 0.00000
288 4.5854 0.00000
289 4.6686 0.00000
290 4.8536 0.00000
291 4.9705 0.00000
292 5.0575 0.00000
293 5.1039 0.00000
294 5.2862 0.00000
295 5.2980 0.00000
296 5.3724 0.00000
297 5.3995 0.00000
298 5.4448 0.00000
299 5.5374 0.00000
300 5.5530 0.00000
301 5.5808 0.00000
302 5.7226 0.00000
303 5.7830 0.00000
304 5.8369 0.00000
305 5.8739 0.00000
306 5.9459 0.00000
307 6.0322 0.00000
308 6.1150 0.00000
309 6.1577 0.00000
310 6.2260 0.00000
311 6.2507 0.00000
312 6.2794 0.00000
313 6.3429 0.00000
314 6.3772 0.00000
315 6.4184 0.00000
316 6.4477 0.00000
317 6.4770 0.00000
318 6.5016 0.00000
319 6.5582 0.00000
320 6.5621 0.00000
321 6.6105 0.00000
322 6.6209 0.00000
323 6.6471 0.00000
324 6.6947 0.00000
325 6.7076 0.00000
326 6.7661 0.00000
327 6.7940 0.00000
328 6.8128 0.00000
329 6.8631 0.00000
330 6.8910 0.00000
331 6.9258 0.00000
332 6.9391 0.00000
333 6.9526 0.00000
334 7.0071 0.00000
335 7.0292 0.00000
336 7.0601 0.00000
337 7.1014 0.00000
338 7.1097 0.00000
339 7.1334 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1797 2.00000
2 -21.7288 2.00000
3 -21.5888 2.00000
4 -21.5293 2.00000
5 -21.4580 2.00000
6 -21.4404 2.00000
7 -21.4024 2.00000
8 -21.3365 2.00000
9 -21.2728 2.00000
10 -21.2574 2.00000
11 -21.2325 2.00000
12 -21.1917 2.00000
13 -21.1549 2.00000
14 -21.1385 2.00000
15 -21.1241 2.00000
16 -21.1080 2.00000
17 -21.0349 2.00000
18 -20.9924 2.00000
19 -20.8085 2.00000
20 -20.7716 2.00000
21 -20.7386 2.00000
22 -20.7237 2.00000
23 -20.6624 2.00000
24 -20.6227 2.00000
25 -20.5001 2.00000
26 -20.4818 2.00000
27 -20.4537 2.00000
28 -20.4296 2.00000
29 -20.4195 2.00000
30 -20.3733 2.00000
31 -20.2732 2.00000
32 -20.2436 2.00000
33 -20.2174 2.00000
34 -20.1757 2.00000
35 -20.1527 2.00000
36 -20.1476 2.00000
37 -20.1217 2.00000
38 -20.0636 2.00000
39 -20.0274 2.00000
40 -20.0156 2.00000
41 -19.9663 2.00000
42 -19.9466 2.00000
43 -19.9134 2.00000
44 -19.8880 2.00000
45 -19.8701 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57516.59066 57551.95529-68978.90505 15.88035 294.83178 -181.43791
Hartree 67634.00934 67308.36151-56843.29873 32.72917 287.46901 -68.85981
E(xc) -2611.23191 -2609.34841 -2610.89266 0.84625 -0.11727 -0.41740
Local ************************117933.26498 -24.31930 -584.62368 208.66776
n-local -803.00780 -794.89981 -779.00232 -8.98398 -0.92810 -3.38286
augment 337.17688 331.10184 328.71334 -0.41564 0.29449 2.95358
Kinetic 10561.87187 10464.49053 10425.02582 -8.65702 3.21281 44.54212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4894667 -25.1991683 -41.4974238 7.0798408 0.1390428 2.0654832
in kB -11.1561589 -18.1494902 -29.8881725 5.0991962 0.1001444 1.4876470
external PRESSURE = -19.7312739 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
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.139E+02 0.113E+03 -.342E+03 0.370E+01 -.128E+03 0.323E+03 0.101E+02 0.150E+02 0.189E+02 -.226E-03 -.530E-04 -.371E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.259E-04 -.365E-03 0.115E-02
-.780E+02 -.452E+02 0.116E+03 0.961E+02 0.567E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.487E-03 -.163E-03 -.861E-03
-.327E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.305E-03 -.401E-03 0.155E-04
-.641E+02 -.105E+03 -.486E+03 0.731E+02 0.129E+03 0.480E+03 -.900E+01 -.241E+02 0.573E+01 -.648E-03 -.387E-03 0.103E-03
-.532E-01 0.700E+02 0.696E+03 0.472E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.583E-03 -.263E-03 0.387E-03
0.930E+01 0.624E+02 -.126E+03 -.135E+02 -.781E+02 0.112E+03 0.532E+01 0.154E+02 0.122E+02 -.986E-03 -.250E-03 -.445E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.330E-03 -.299E-03 0.986E-03
-.476E+01 -.146E+03 -.323E+03 -.241E+01 0.168E+03 0.336E+03 0.716E+01 -.212E+02 -.138E+02 -.591E-04 -.989E-04 -.799E-03
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.999E-03 0.884E-04 -.289E-03
0.174E+02 0.217E+03 -.899E+03 -.235E+02 -.240E+03 0.914E+03 0.605E+01 0.230E+02 -.156E+02 0.169E-03 0.309E-03 -.481E-04
-.147E+02 -.617E+02 0.290E+03 0.181E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 0.412E-04 -.252E-05 -.480E-03
0.789E+02 0.123E+03 -.992E+03 -.913E+02 -.126E+03 0.102E+04 0.123E+02 0.295E+01 -.290E+02 0.276E-03 0.338E-03 0.543E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.338E-03 -.307E-03 0.191E-02
0.443E+02 -.577E+02 -.112E+03 -.555E+02 0.699E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.108E-03 0.375E-04 -.104E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.228E-03 0.566E-04 0.438E-03
0.422E+01 0.429E+01 -.491E+03 -.499E+01 -.191E+02 0.480E+03 0.813E+00 0.147E+02 0.104E+02 -.484E-03 0.460E-04 -.284E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.319E-04 0.424E-03 0.124E-02
-.609E+02 -.365E+02 0.806E+02 0.759E+02 0.486E+02 -.936E+02 -.151E+02 -.119E+02 0.129E+02 -.540E-03 0.281E-03 -.742E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.288E-03 0.297E-03 0.331E-04
-.105E+03 0.599E+02 -.646E+03 0.123E+03 -.680E+02 0.654E+03 -.180E+02 0.803E+01 -.779E+01 -.497E-03 0.282E-03 -.314E-03
0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.584E-03 0.278E-03 0.272E-03
0.483E+02 0.628E+02 -.182E+03 -.625E+02 -.759E+02 0.167E+03 0.132E+02 0.134E+02 0.174E+02 -.757E-03 0.282E-03 -.578E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.362E-03 0.325E-03 0.806E-03
0.265E+02 0.159E+02 -.389E+03 -.367E+02 -.928E+01 0.401E+03 0.102E+02 -.664E+01 -.121E+02 -.161E-03 0.153E-03 -.836E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.101E-02 -.664E-04 -.163E-03
0.722E+02 -.113E+03 -.648E+03 -.906E+02 0.113E+03 0.629E+03 0.183E+02 -.783E+00 0.197E+02 0.360E-03 -.375E-03 0.155E-03
-.235E+02 -.526E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.145E-03 0.167E-03 -.332E-03
0.324E+02 -.134E+03 -.837E+03 -.352E+01 0.119E+03 0.833E+03 -.288E+02 0.156E+02 0.348E+01 -.389E-04 -.212E-03 0.469E-03
0.705E+02 0.942E+02 -.915E+03 -.783E+02 -.978E+02 0.928E+03 0.783E+01 0.373E+01 -.133E+02 0.181E-03 -.231E-03 0.697E-03
0.696E+01 -.165E+02 -.502E+03 -.275E+02 0.423E+02 0.494E+03 0.205E+02 -.258E+02 0.750E+01 0.799E-03 -.237E-03 -.132E-03
-.850E+02 -.170E+03 -.944E+03 0.114E+03 0.164E+03 0.969E+03 -.293E+02 0.559E+01 -.253E+02 -.318E-03 -.183E-03 -.175E-03
-.110E+03 0.698E+01 -.922E+03 0.133E+03 0.241E+02 0.932E+03 -.223E+02 -.311E+02 -.102E+02 -.289E-03 -.257E-03 0.979E-03
0.784E+02 -.148E+03 -.684E+03 -.912E+02 0.171E+03 0.657E+03 0.128E+02 -.222E+02 0.271E+02 -.143E-03 -.158E-03 0.335E-03
-.107E+03 0.100E+03 -.915E+03 0.102E+03 -.135E+03 0.930E+03 0.508E+01 0.350E+02 -.148E+02 0.129E-03 -.498E-03 0.313E-03
0.154E+03 -.130E+03 -.852E+03 -.186E+03 0.147E+03 0.836E+03 0.320E+02 -.170E+02 0.162E+02 -.440E-04 -.832E-03 0.495E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.141E-04 -.891E-04 0.448E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.102E-03 -.131E-03 0.191E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.357E-04 -.155E-03 0.149E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.105E-03 0.890E-04 0.154E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.131E-04 0.838E-04 0.164E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.335E-04 -.121E-03 0.155E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.377E-05 0.111E-03 0.275E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.337E-04 0.888E-04 0.160E-03
-.290E+02 0.415E+02 -.290E+02 0.343E+02 -.449E+02 0.245E+02 -.533E+01 0.344E+01 0.451E+01 0.114E-03 -.527E-04 -.134E-03
0.457E+02 0.545E+02 -.942E+02 -.515E+02 -.592E+02 0.908E+02 0.576E+01 0.466E+01 0.341E+01 -.726E-04 0.449E-04 -.152E-04
0.503E+02 -.746E+02 -.146E+03 -.554E+02 0.810E+02 0.146E+03 0.519E+01 -.642E+01 0.464E+00 -.231E-04 0.230E-04 -.193E-04
-.257E+02 0.749E+02 -.160E+03 0.280E+02 -.827E+02 0.161E+03 -.230E+01 0.779E+01 -.355E+00 -.367E-04 0.334E-04 0.155E-03
0.242E+02 -.579E+01 -.197E+03 -.284E+02 0.336E+01 0.204E+03 0.412E+01 0.243E+01 -.659E+01 -.307E-04 -.651E-04 0.764E-04
-.768E+02 -.533E+02 -.157E+03 0.831E+02 0.587E+02 0.158E+03 -.626E+01 -.538E+01 -.848E+00 -.129E-04 -.152E-03 0.436E-04
-.108E+02 -.100E+02 -.196E+03 0.136E+02 0.954E+01 0.205E+03 -.269E+01 0.391E+00 -.799E+01 -.540E-04 -.121E-03 -.651E-04
0.438E+02 -.693E+02 -.206E+03 -.464E+02 0.737E+02 0.213E+03 0.250E+01 -.424E+01 -.704E+01 -.376E-04 -.386E-07 0.202E-03
-----------------------------------------------------------------------------------------------
-.929E+02 -.813E+02 0.482E+02 0.362E-12 0.114E-12 0.250E-11 0.930E+02 0.813E+02 -.482E+02 0.126E-02 -.273E-02 -.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.040980 0.028330 0.030223
3.58959 1.21708 7.20073 -0.060082 -0.049470 0.028527
2.95335 0.87521 14.27878 0.006666 -0.014765 -0.040188
0.92656 3.88259 3.51145 -0.024349 -0.002525 0.086354
0.85831 3.73111 10.84176 -0.240025 0.299410 -0.681011
3.37277 3.62283 5.36114 0.018815 0.009583 0.078451
3.32469 3.40785 12.58053 0.056364 0.058225 -0.037405
1.20356 6.15965 8.95365 -0.040596 -0.148382 0.107875
3.64701 6.09212 7.18926 0.036063 0.018428 0.115165
3.07279 5.81851 14.37712 0.058436 0.095902 0.089530
1.05408 8.74028 3.43899 0.016711 0.001387 0.095843
0.80825 8.54511 10.86511 0.191581 -0.042945 -0.056722
3.45220 8.50379 5.35799 -0.001832 -0.044046 0.099356
3.30919 8.20588 12.61932 0.099529 -0.039409 -0.058700
6.03615 1.69686 9.06506 0.066379 -0.086728 -0.218942
8.42030 0.97298 7.22532 0.068559 0.002615 0.004808
7.89634 1.20658 14.46640 0.064073 0.014335 0.022457
5.76205 3.60490 3.48479 0.010789 0.020336 0.083321
5.79472 4.14746 10.80471 -0.192546 0.885280 -0.279246
8.20043 3.39586 5.38124 0.033095 -0.003776 0.100219
8.11347 3.44804 12.56135 0.034855 0.059028 0.021822
6.10805 6.62384 9.02796 -0.058380 -0.071098 0.121973
8.48264 5.90085 7.15209 -0.013632 0.033166 0.094326
7.92610 6.41884 15.31660 -0.058547 0.047368 0.052804
5.83325 8.48218 3.46283 -0.001585 0.013944 0.090339
5.69748 9.02149 10.85720 0.366252 -0.677614 0.563029
8.29882 8.29484 5.30974 0.010758 -0.016524 0.129935
8.13327 8.33998 12.78113 0.048723 0.094922 -0.032214
9.38856 3.79187 15.24644 0.023161 0.002179 -0.032126
5.26965 2.17203 15.29691 -0.018097 0.004112 -0.002765
5.92683 4.82759 16.88509 0.254236 -0.061222 0.087421
0.64439 0.17696 2.42622 -0.011090 -0.009123 -0.033520
0.74100 0.30869 10.27768 -0.117908 0.018857 -0.101161
2.88448 2.37469 6.29324 -0.005446 0.042249 -0.023088
2.96414 1.83743 12.94828 0.003380 -0.031570 0.007265
1.45151 2.64674 2.52576 0.006016 0.007276 -0.042424
1.46876 2.72366 9.72716 -0.026606 -0.089057 -0.045674
4.02164 4.79926 6.28100 0.008490 -0.112133 -0.062398
3.43816 4.30652 13.93513 0.001196 -0.026816 0.076681
4.47974 3.03892 4.31776 0.057438 -0.021526 -0.053167
4.31661 3.68215 11.26569 -0.506771 -0.685798 1.297771
2.11706 4.27240 4.55941 -0.073207 0.018602 -0.056879
1.87588 3.95906 12.04758 -0.000628 -0.011175 0.012120
2.55190 0.71329 8.35220 0.038726 0.000863 -0.027652
1.46370 0.72068 14.92551 0.002849 -0.005187 -0.007124
0.08341 1.43866 7.87971 -0.020181 0.026927 -0.041279
8.73653 2.25925 15.42160 -0.051827 0.009788 -0.011674
0.44175 5.09899 2.57529 0.004337 -0.002345 -0.020032
0.63773 5.16482 10.10864 -0.232987 0.115975 -0.336822
2.95125 7.26048 6.28911 -0.024702 0.084929 -0.071310
3.62182 6.70804 13.11860 -0.057512 -0.019793 0.023265
1.56248 7.45987 2.50371 0.002007 -0.013156 -0.034723
1.35048 7.61258 9.66019 -0.026314 0.092339 0.067824
4.05657 9.69745 6.29069 0.016777 -0.063330 -0.045412
3.63727 9.20868 13.85841 -0.014654 -0.007352 0.053412
4.59099 7.91576 4.35308 0.063691 0.008333 -0.046674
4.23281 8.50859 11.33557 0.370215 0.258293 -0.463711
2.22236 9.13945 4.50719 -0.070554 0.020781 -0.058923
1.76366 8.45880 12.18069 -0.068227 0.061187 -0.015231
2.64685 5.65476 8.40204 0.019863 0.021488 -0.055163
0.22681 6.28753 7.66557 0.007831 0.045576 -0.053834
9.02916 5.28909 15.89196 0.077547 -0.004693 -0.001178
5.38392 9.65427 2.45359 0.028718 -0.018925 -0.029737
5.55520 0.81078 10.34841 0.085530 -0.043285 0.247545
7.91224 1.92803 6.01403 -0.023732 0.065346 -0.030744
7.60887 1.96114 13.03420 -0.032712 -0.014884 0.018292
6.28554 2.33641 2.54176 -0.006734 -0.006046 -0.034379
6.36658 3.19261 9.61539 0.063222 -0.051039 0.196755
8.51294 4.36385 6.64820 -0.005696 -0.108544 -0.090047
8.93069 4.19004 13.73188 -0.035518 0.004736 0.005662
9.44878 3.23774 4.36018 0.094057 -0.016508 -0.078547
9.16950 3.21020 11.41731 1.118307 -0.313782 -1.764904
6.92645 3.97821 4.56292 -0.071727 0.021794 -0.052873
6.82888 4.26223 12.05721 -0.012954 0.003985 -0.009207
7.34095 0.97883 8.43504 -0.099049 0.031772 0.064189
6.48678 1.02393 15.29929 0.014024 -0.071920 -0.003080
4.89956 1.84076 7.92183 0.037534 0.015231 0.052106
3.82565 1.46483 15.53617 -0.053265 0.004424 -0.002882
5.34721 4.79373 2.48188 0.014171 0.009204 -0.048321
5.67529 5.67096 10.26805 -0.186805 0.025087 -0.320252
7.99725 6.80777 5.89551 -0.018449 0.075795 -0.070625
8.02331 7.00759 13.76160 0.034984 -0.017703 -0.045884
6.32564 7.19929 2.52386 0.009554 0.001324 -0.031611
6.26555 8.12359 9.63228 -0.013476 0.118920 -0.054720
8.61515 9.23336 6.60173 0.006172 -0.075299 -0.063231
8.58492 9.53878 13.92947 0.024708 -0.014259 -0.012829
9.54610 8.16156 4.28925 0.094682 -0.005218 -0.074899
9.07397 8.10290 11.39116 -0.985485 0.226689 2.062659
7.02883 8.89158 4.49465 -0.086081 0.052661 -0.078383
6.70292 8.84969 12.17110 -0.070419 0.011814 -0.058052
7.51065 6.08997 8.43386 0.003933 -0.016559 -0.033205
6.49948 5.66164 15.57080 -0.084254 -0.026802 0.120819
5.01577 6.66898 7.83504 -0.034577 0.014660 -0.084899
3.91380 6.00075 15.76202 0.030040 -0.129115 -0.318346
5.40744 3.35778 16.37585 0.004209 0.116664 0.071379
5.27837 2.70172 13.73211 -0.025410 0.009500 -0.002328
8.13224 7.64394 16.39366 0.023732 -0.018393 0.001338
1.17402 3.58113 15.74909 -0.004110 0.037332 0.005493
1.53235 6.32491 14.59076 -0.006507 -0.007073 -0.042965
7.19064 4.40283 17.89135 -0.033283 0.033222 -0.073720
4.90884 5.63281 17.93271 0.049884 -0.114841 -0.341576
0.95210 1.12076 2.52247 -0.000991 -0.003760 0.005290
1.89314 2.93082 1.70904 0.006716 -0.012119 0.018664
0.88183 5.99330 2.57623 -0.000560 -0.007623 0.010686
1.99364 7.70856 1.66965 0.001001 -0.009699 0.034158
5.71907 0.84666 2.54068 0.000945 -0.013186 -0.012449
6.66177 2.60193 1.68657 0.001544 -0.006322 0.023549
5.72170 5.71592 2.54705 0.005298 -0.006586 0.008080
6.71525 7.45201 1.67072 0.007632 -0.012596 0.030505
5.96411 2.25284 13.18682 -0.007464 0.039318 0.007275
0.78826 0.16214 14.49343 -0.034669 -0.003402 -0.001904
7.51020 8.38699 16.31230 0.038420 0.028119 0.035517
1.43048 2.63602 15.77812 0.015405 0.000328 0.004653
1.06020 6.01746 15.38804 -0.034233 0.012834 -0.017119
7.90682 5.05346 17.97664 0.061473 -0.026185 -0.021872
5.23846 5.57408 18.84000 0.131522 -0.069965 0.245918
3.60401 6.48844 16.53371 -0.125401 0.120425 0.141316
-----------------------------------------------------------------------------------
total drift: 0.029130 -0.027060 0.064889
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4979006342 eV
energy without entropy= -846.6475638180 energy(sigma->0) = -846.54778836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.117
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.991 0.506 2.127
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.014
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.426 1.907
29 0.622 0.953 0.471 2.047
30 0.624 0.972 0.493 2.090
31 0.615 0.929 0.454 1.997
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.002 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 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 2.997 0.005 4.237
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.007 4.201
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.239 2.986 0.010 4.235
95 1.228 3.000 0.004 4.232
96 1.246 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.010 4.216
100 1.245 2.947 0.011 4.203
101 1.248 2.945 0.011 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.156 0.006 0.000 0.162
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.14 239.30 16.10 363.54
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1081.482
User time (sec): 871.678
System time (sec): 209.804
Elapsed time (sec): 1081.952
Maximum memory used (kb): 947312.
Average memory used (kb): N/A
Minor page faults: 318836
Major page faults: 0
Voluntary context switches: 24900