./iterations/neb0_image08_iter49_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 12:17:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 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 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.537- 39 1.63 43 1.64 35 1.66 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 0.317 0.597 0.614- 94 1.62 39 1.62 51 1.63 99 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- 57 1.60 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.608 0.496 0.721- 95 1.64 92 1.66 101 1.66 100 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.189 0.553- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.354 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 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 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 0.374 0.689 0.561- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 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 1.60 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 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 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 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 0.824 0.718 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 0.882 0.979 0.594- 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 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.616 0.673- 117 0.96 10 1.62
95 0.553 0.346 0.699- 30 1.62 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.158 0.649 0.623- 114 0.98 10 1.64
100 0.736 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.579 0.765- 116 0.96 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.519 0.767- 100 0.97
116 0.536 0.573 0.804- 101 0.96
117 0.370 0.667 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
0.303717280 0.089752360 0.609521850
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341770910 0.350658020 0.537006150
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316678440 0.597466340 0.614309900
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340476110 0.841742550 0.538582430
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811062010 0.123517570 0.617367170
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832733000 0.354020090 0.536163050
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812465790 0.658050520 0.653653350
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834941390 0.856283610 0.545396780
0.963569470 0.388437190 0.650605440
0.541077360 0.222715540 0.652672550
0.607921840 0.495520880 0.720906340
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304690480 0.189413410 0.553092040
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.353980480 0.442100950 0.595175350
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192539790 0.406510910 0.514343200
0.261885800 0.073200270 0.356510000
0.150529940 0.074133720 0.637160940
0.008559350 0.147641230 0.336342060
0.896174170 0.231608600 0.658229440
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.373655830 0.688880820 0.560824230
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373255550 0.945181130 0.591574080
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181030220 0.866921620 0.519847530
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925438810 0.541309730 0.678471150
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781241990 0.200874200 0.556185280
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916581050 0.429772920 0.586062450
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700643560 0.437260580 0.514673870
0.753356380 0.100451130 0.360046030
0.666368560 0.104875510 0.652913080
0.502812360 0.188906410 0.338139770
0.393291590 0.149164710 0.663285450
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824044090 0.718428540 0.587076520
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.882281880 0.978611650 0.594339570
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687595030 0.908146170 0.519413940
0.770772090 0.624976230 0.359995680
0.665931930 0.580654230 0.664662510
0.514737690 0.684396840 0.334435130
0.401379510 0.615780320 0.673209230
0.553109120 0.345990080 0.698677530
0.542288890 0.276697330 0.585853010
0.833090100 0.783386980 0.699720670
0.120376600 0.366692640 0.672301650
0.158238340 0.649148840 0.623202240
0.736327000 0.452078640 0.763967930
0.504241250 0.579160900 0.765077600
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
0.612656440 0.230575530 0.562657270
0.081295020 0.016667470 0.618609410
0.769907890 0.859874730 0.695745990
0.146794090 0.269653150 0.673451030
0.108933320 0.617327690 0.656979790
0.809743730 0.518557570 0.767494590
0.536391270 0.572708790 0.803609150
0.370177200 0.666690250 0.705626680
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
0.30371728 0.08975236 0.60952185
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34177091 0.35065802 0.53700615
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31667844 0.59746634 0.61430990
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34047611 0.84174255 0.53858243
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81106201 0.12351757 0.61736717
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83273300 0.35402009 0.53616305
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81246579 0.65805052 0.65365335
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83494139 0.85628361 0.54539678
0.96356947 0.38843719 0.65060544
0.54107736 0.22271554 0.65267255
0.60792184 0.49552088 0.72090634
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30469048 0.18941341 0.55309204
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35398048 0.44210095 0.59517535
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19253979 0.40651091 0.51434320
0.26188580 0.07320027 0.35651000
0.15052994 0.07413372 0.63716094
0.00855935 0.14764123 0.33634206
0.89617417 0.23160860 0.65822944
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37365583 0.68888082 0.56082423
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37325555 0.94518113 0.59157408
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18103022 0.86692162 0.51984753
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92543881 0.54130973 0.67847115
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78124199 0.20087420 0.55618528
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91658105 0.42977292 0.58606245
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70064356 0.43726058 0.51467387
0.75335638 0.10045113 0.36004603
0.66636856 0.10487551 0.65291308
0.50281236 0.18890641 0.33813977
0.39329159 0.14916471 0.66328545
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82404409 0.71842854 0.58707652
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88228188 0.97861165 0.59433957
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68759503 0.90814617 0.51941394
0.77077209 0.62497623 0.35999568
0.66593193 0.58065423 0.66466251
0.51473769 0.68439684 0.33443513
0.40137951 0.61578032 0.67320923
0.55310912 0.34599008 0.69867753
0.54228889 0.27669733 0.58585301
0.83309010 0.78338698 0.69972067
0.12037660 0.36669264 0.67230165
0.15823834 0.64914884 0.62320224
0.73632700 0.45207864 0.76396793
0.50424125 0.57916090 0.76507760
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
0.61265644 0.23057553 0.56265727
0.08129502 0.01666747 0.61860941
0.76990789 0.85987473 0.69574599
0.14679409 0.26965315 0.67345103
0.10893332 0.61732769 0.65697979
0.80974373 0.51855757 0.76749459
0.53639127 0.57270879 0.80360915
0.37017720 0.66669025 0.70562668
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95951837 0.87457572 14.27968285
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33032511 3.41692396 12.58080824
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08581606 5.82190321 14.39185576
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31770817 8.20220876 12.61773682
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90324777 1.20359473 14.46348050
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11441683 3.44968504 12.56105636
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91692665 6.41225484 15.31358151
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13593609 8.34390151 12.77738123
9.38932926 3.78505628 15.24217605
5.27243094 2.17021149 15.29060365
5.92378494 4.82851402 16.88916304
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96900154 1.84570488 12.95766332
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.44929907 4.30797313 13.94357764
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87616933 3.96117239 12.04986790
2.55189904 0.71328685 8.35220220
1.46681190 0.72238269 14.92720261
0.08340505 1.43866339 7.87971415
8.73260789 2.25686831 15.42078869
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.64102198 6.71267515 13.13881060
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63712152 9.21014739 13.85920824
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76401639 8.44756168 12.17882158
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01777191 5.27469523 15.89500499
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61267195 1.95738248 13.03013076
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93145906 4.18784486 13.73008354
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82729505 4.26080701 12.05761473
7.34094564 0.97882796 8.43504318
6.49330849 1.02194053 15.29623871
4.89956454 1.84076451 7.92183033
3.83235911 1.45350867 15.53923927
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02974931 7.00059759 13.75384085
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59723697 9.53590507 13.92399726
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70014600 8.84926689 12.16866357
7.51064989 6.08996838 8.43386359
6.48905382 5.65808063 15.57150059
5.01576877 6.66898182 7.83503921
3.91117039 6.00036049 15.77173041
5.38967226 3.37143806 16.36839360
5.28423648 2.69622733 13.72517685
8.11789652 7.63357342 16.39283195
1.17298811 3.57317043 15.75046792
1.54192502 6.32551402 14.60018265
7.17500591 4.40519893 17.89799619
4.91348810 5.64352914 17.92399319
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
5.96992040 2.24680175 13.18175447
0.79216469 0.16241316 14.49258330
7.50222885 8.37889453 16.29971442
1.43040859 2.62758658 15.77739523
1.06148113 6.01543856 15.39151229
7.89040202 5.05299090 17.98061766
5.22676818 5.58065772 18.82669801
3.60712509 6.49644314 16.53119606
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237579E+04 (-0.2386458E+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 = 46085.44875366
-Hartree energ DENC = -76189.60394203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04462310
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00695247
eigenvalues EBANDS = -1931.36336469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.57903397 eV
energy without entropy = 4237.58598644 energy(sigma->0) = 4237.58135146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665821E+04 (-0.4566919E+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 = 46085.44875366
-Hartree energ DENC = -76189.60394203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04462310
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01078259
eigenvalues EBANDS = -6597.20177137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.24163766 eV
energy without entropy = -428.25242024 energy(sigma->0) = -428.24523185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147005E+03 (-0.5125188E+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 = 46085.44875366
-Hartree energ DENC = -76189.60394203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04462310
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16921786
eigenvalues EBANDS = -7112.06068517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94211619 eV
energy without entropy = -943.11133404 energy(sigma->0) = -942.99852214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1226781E+02 (-0.1222237E+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 = 46085.44875366
-Hartree energ DENC = -76189.60394203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04462310
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17338036
eigenvalues EBANDS = -7124.33266130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20992982 eV
energy without entropy = -955.38331018 energy(sigma->0) = -955.26772327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3974305E+00 (-0.3968923E+00)
number of electron 560.0000541 magnetization
augmentation part 51.8971224 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -76189.60394203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.04462310
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17316903
eigenvalues EBANDS = -7124.72988052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60736036 eV
energy without entropy = -955.78052939 energy(sigma->0) = -955.66508337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1080490E+03 (-0.4716514E+02)
number of electron 560.0000453 magnetization
augmentation part 42.2576023 magnetization
Broyden mixing:
rms(total) = 0.37638E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -77515.01264438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92586615
PAW double counting = 45901.94312039 -45505.32743292
entropy T*S EENTRO = 0.06501221
eigenvalues EBANDS = -5751.31823088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55838479 eV
energy without entropy = -847.62339699 energy(sigma->0) = -847.58005552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6102913E+00 (-0.1480862E+01)
number of electron 560.0000452 magnetization
augmentation part 41.5723093 magnetization
Broyden mixing:
rms(total) = 0.14805E+01 rms(broyden)= 0.14803E+01
rms(prec ) = 0.15104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
1.2864 1.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -77732.66616687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.09649132
PAW double counting = 65507.94896288 -65111.02108964
entropy T*S EENTRO = 0.09958854
eigenvalues EBANDS = -5544.57180438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94809350 eV
energy without entropy = -847.04768204 energy(sigma->0) = -846.98128968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3056964E+00 (-0.2068620E+00)
number of electron 560.0000457 magnetization
augmentation part 41.7920944 magnetization
Broyden mixing:
rms(total) = 0.60557E+00 rms(broyden)= 0.60549E+00
rms(prec ) = 0.62489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
1.0725 1.0725 2.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -77844.93681643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16718108
PAW double counting = 75926.01699996 -75529.11397305
entropy T*S EENTRO = 0.02169681
eigenvalues EBANDS = -5435.96341007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64239705 eV
energy without entropy = -846.66409386 energy(sigma->0) = -846.64962932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.9571840E-01 (-0.7745494E-01)
number of electron 560.0000454 magnetization
augmentation part 41.7153840 magnetization
Broyden mixing:
rms(total) = 0.14891E+00 rms(broyden)= 0.14868E+00
rms(prec ) = 0.16346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
2.4780 1.1280 1.1280 0.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -77963.17042573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.22170996
PAW double counting = 82680.62167198 -82284.27196513
entropy T*S EENTRO = 0.04205677
eigenvalues EBANDS = -5322.15565115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54667865 eV
energy without entropy = -846.58873542 energy(sigma->0) = -846.56069758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.4580267E-01 (-0.1544112E-01)
number of electron 560.0000455 magnetization
augmentation part 41.6825147 magnetization
Broyden mixing:
rms(total) = 0.10164E+00 rms(broyden)= 0.10139E+00
rms(prec ) = 0.11939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.5011 1.3553 1.0330 0.7811 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -77993.36880539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29278159
PAW double counting = 83223.08694699 -82826.76285847
entropy T*S EENTRO = 0.10317445
eigenvalues EBANDS = -5293.01803979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50087598 eV
energy without entropy = -846.60405043 energy(sigma->0) = -846.53526747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.2051416E-01 (-0.9579448E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6825285 magnetization
Broyden mixing:
rms(total) = 0.98428E-01 rms(broyden)= 0.98013E-01
rms(prec ) = 0.11128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
2.5443 1.3245 1.0710 0.9213 0.9213 0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78006.76614837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49379131
PAW double counting = 83004.75937386 -82608.37530668
entropy T*S EENTRO = 0.13017287
eigenvalues EBANDS = -5279.88816947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48036182 eV
energy without entropy = -846.61053470 energy(sigma->0) = -846.52375278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) : 0.5951533E-02 (-0.1152373E-01)
number of electron 560.0000454 magnetization
augmentation part 41.6835162 magnetization
Broyden mixing:
rms(total) = 0.62248E-01 rms(broyden)= 0.61786E-01
rms(prec ) = 0.80655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
2.5510 1.7756 1.0173 1.0173 1.0174 0.8098 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78016.35649252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62308912
PAW double counting = 82955.18138944 -82558.76599218
entropy T*S EENTRO = 0.12954550
eigenvalues EBANDS = -5270.45187430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47441029 eV
energy without entropy = -846.60395579 energy(sigma->0) = -846.51759212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.4074180E-02 (-0.8947353E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6847431 magnetization
Broyden mixing:
rms(total) = 0.89581E-01 rms(broyden)= 0.89003E-01
rms(prec ) = 0.10889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
2.5623 1.5984 1.0605 1.0605 1.0517 0.7324 0.3515 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78031.59309074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76794322
PAW double counting = 82671.78263859 -82275.30664316
entropy T*S EENTRO = 0.13790566
eigenvalues EBANDS = -5255.42501433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47033611 eV
energy without entropy = -846.60824177 energy(sigma->0) = -846.51630467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.8798671E-02 (-0.2589611E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6817759 magnetization
Broyden mixing:
rms(total) = 0.30789E-01 rms(broyden)= 0.30389E-01
rms(prec ) = 0.40533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1094
2.5577 2.0587 0.9869 0.9869 0.9103 0.9394 0.9394 0.3682 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78032.51946864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77185920
PAW double counting = 82715.69158233 -82319.22229985
entropy T*S EENTRO = 0.13780459
eigenvalues EBANDS = -5254.48693972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46153744 eV
energy without entropy = -846.59934203 energy(sigma->0) = -846.50747230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1249214E-03 (-0.1836985E-02)
number of electron 560.0000455 magnetization
augmentation part 41.6818946 magnetization
Broyden mixing:
rms(total) = 0.35710E-01 rms(broyden)= 0.35542E-01
rms(prec ) = 0.46939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
2.4731 2.4731 1.1176 1.1176 1.0375 1.0375 0.5490 0.5490 0.3726 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78045.40349834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85067268
PAW double counting = 82544.76733541 -82148.25342315
entropy T*S EENTRO = 0.13940213
eigenvalues EBANDS = -5241.72782589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46141252 eV
energy without entropy = -846.60081465 energy(sigma->0) = -846.50787989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.9604123E-03 (-0.1185947E-02)
number of electron 560.0000454 magnetization
augmentation part 41.6804269 magnetization
Broyden mixing:
rms(total) = 0.31424E-01 rms(broyden)= 0.31307E-01
rms(prec ) = 0.40985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
2.6366 2.4715 1.1219 1.1219 1.0539 1.0539 0.8205 0.5276 0.5276 0.3324
0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78055.01364382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90062815
PAW double counting = 82459.28132375 -82062.74569302
entropy T*S EENTRO = 0.14371938
eigenvalues EBANDS = -5232.19271120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46045211 eV
energy without entropy = -846.60417149 energy(sigma->0) = -846.50835857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3452598E-03 (-0.5096531E-03)
number of electron 560.0000454 magnetization
augmentation part 41.6814285 magnetization
Broyden mixing:
rms(total) = 0.16020E-01 rms(broyden)= 0.15895E-01
rms(prec ) = 0.23013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.6221 2.6221 1.2805 1.2805 1.0847 1.0847 0.8757 0.8757 0.4620 0.4620
0.3352 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78061.04625861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92923114
PAW double counting = 82442.55949772 -82046.01108656
entropy T*S EENTRO = 0.14303891
eigenvalues EBANDS = -5226.20045409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46010685 eV
energy without entropy = -846.60314576 energy(sigma->0) = -846.50778648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2118706E-02 (-0.3477863E-03)
number of electron 560.0000454 magnetization
augmentation part 41.6811552 magnetization
Broyden mixing:
rms(total) = 0.18218E-01 rms(broyden)= 0.18144E-01
rms(prec ) = 0.23255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
3.0037 2.6064 1.6235 1.2222 1.2222 1.0893 0.9207 0.9207 0.5641 0.5142
0.5142 0.3268 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78069.76095478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95404490
PAW double counting = 82441.56297473 -82045.00666970
entropy T*S EENTRO = 0.14530775
eigenvalues EBANDS = -5217.52285311
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46222555 eV
energy without entropy = -846.60753330 energy(sigma->0) = -846.51066147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3338957E-02 (-0.2432294E-03)
number of electron 560.0000454 magnetization
augmentation part 41.6815639 magnetization
Broyden mixing:
rms(total) = 0.81011E-02 rms(broyden)= 0.80073E-02
rms(prec ) = 0.10523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
3.4684 2.5957 1.5742 1.2581 1.2581 1.0938 0.9653 0.9653 0.7620 0.5699
0.4860 0.4860 0.3283 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78079.82653791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98487884
PAW double counting = 82460.01267877 -82063.45105387
entropy T*S EENTRO = 0.14592898
eigenvalues EBANDS = -5207.49738396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46556451 eV
energy without entropy = -846.61149349 energy(sigma->0) = -846.51420750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1985913E-02 (-0.1454239E-03)
number of electron 560.0000454 magnetization
augmentation part 41.6806134 magnetization
Broyden mixing:
rms(total) = 0.72854E-02 rms(broyden)= 0.72337E-02
rms(prec ) = 0.89557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
3.9357 2.6059 1.9321 1.2580 1.2580 1.0085 1.0085 1.0456 0.7824 0.7824
0.4709 0.4709 0.4817 0.3287 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78084.02066523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00263359
PAW double counting = 82457.07221885 -82060.51012479
entropy T*S EENTRO = 0.14647433
eigenvalues EBANDS = -5203.32401182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46755042 eV
energy without entropy = -846.61402475 energy(sigma->0) = -846.51637520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2211341E-02 (-0.2775573E-04)
number of electron 560.0000454 magnetization
augmentation part 41.6801766 magnetization
Broyden mixing:
rms(total) = 0.52513E-02 rms(broyden)= 0.52397E-02
rms(prec ) = 0.65872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
4.7870 2.6445 2.2700 1.3141 1.3141 1.0675 1.0593 1.0593 0.8661 0.8661
0.7295 0.4744 0.4744 0.5109 0.3286 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78087.84397358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01168319
PAW double counting = 82476.36678228 -82079.80872982
entropy T*S EENTRO = 0.14678425
eigenvalues EBANDS = -5199.50823273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46976176 eV
energy without entropy = -846.61654602 energy(sigma->0) = -846.51868985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1736388E-02 (-0.2067158E-04)
number of electron 560.0000454 magnetization
augmentation part 41.6797996 magnetization
Broyden mixing:
rms(total) = 0.26016E-02 rms(broyden)= 0.25855E-02
rms(prec ) = 0.32464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
5.6309 2.5989 2.3555 1.6213 1.1887 1.1887 1.0807 1.0807 0.8732 0.8732
0.9046 0.6883 0.4739 0.4739 0.5145 0.3285 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78090.81473953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01664207
PAW double counting = 82490.51200428 -82093.95798012
entropy T*S EENTRO = 0.14710329
eigenvalues EBANDS = -5196.54045279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47149815 eV
energy without entropy = -846.61860144 energy(sigma->0) = -846.52053258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.7012751E-03 (-0.9169833E-05)
number of electron 560.0000454 magnetization
augmentation part 41.6798812 magnetization
Broyden mixing:
rms(total) = 0.19645E-02 rms(broyden)= 0.19499E-02
rms(prec ) = 0.23455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
5.9869 2.7007 2.5643 1.5330 1.2875 1.2875 1.0876 1.0876 1.0089 0.8737
0.8737 0.6904 0.6120 0.4754 0.4754 0.5190 0.3285 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78091.63908199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01557415
PAW double counting = 82491.57520994 -82095.02190751
entropy T*S EENTRO = 0.14688943
eigenvalues EBANDS = -5195.71480809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47219943 eV
energy without entropy = -846.61908886 energy(sigma->0) = -846.52116257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.3773065E-03 (-0.3682586E-05)
number of electron 560.0000454 magnetization
augmentation part 41.6799743 magnetization
Broyden mixing:
rms(total) = 0.15777E-02 rms(broyden)= 0.15707E-02
rms(prec ) = 0.19226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
6.2914 2.8116 2.6047 1.7303 1.2949 1.2949 1.0081 1.0081 1.0179 0.9656
0.9656 0.7426 0.7426 0.5940 0.4749 0.4749 0.5167 0.3285 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78091.98395473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01293639
PAW double counting = 82494.76352141 -82098.21079767
entropy T*S EENTRO = 0.14684697
eigenvalues EBANDS = -5195.36705376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47257673 eV
energy without entropy = -846.61942371 energy(sigma->0) = -846.52152572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2133355E-03 (-0.1925695E-05)
number of electron 560.0000454 magnetization
augmentation part 41.6800057 magnetization
Broyden mixing:
rms(total) = 0.90606E-03 rms(broyden)= 0.90438E-03
rms(prec ) = 0.11513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
6.8886 2.9691 2.5216 1.6906 1.4783 1.1812 1.1812 1.1676 1.1676 1.0301
1.0301 0.8175 0.7487 0.7487 0.4749 0.4749 0.5841 0.5095 0.3285 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78092.26341424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01298148
PAW double counting = 82494.49013397 -82097.93751190
entropy T*S EENTRO = 0.14685193
eigenvalues EBANDS = -5195.08775596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47279007 eV
energy without entropy = -846.61964200 energy(sigma->0) = -846.52174071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1546460E-03 (-0.8710578E-06)
number of electron 560.0000454 magnetization
augmentation part 41.6799919 magnetization
Broyden mixing:
rms(total) = 0.51800E-03 rms(broyden)= 0.51481E-03
rms(prec ) = 0.64724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
7.4927 3.4897 2.5900 2.1458 2.1458 1.1604 1.1604 0.9981 0.9981 1.0663
1.0663 0.7699 0.7699 0.8172 0.8172 0.4748 0.4748 0.5823 0.5135 0.3285
0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78092.42869821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01302184
PAW double counting = 82493.01355203 -82096.46085731
entropy T*S EENTRO = 0.14683330
eigenvalues EBANDS = -5194.92272101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47294471 eV
energy without entropy = -846.61977802 energy(sigma->0) = -846.52188915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1031763E-03 (-0.5556174E-06)
number of electron 560.0000454 magnetization
augmentation part 41.6800073 magnetization
Broyden mixing:
rms(total) = 0.32743E-03 rms(broyden)= 0.32652E-03
rms(prec ) = 0.42938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
7.6478 3.5625 2.5832 2.2961 2.0836 1.2101 1.2101 1.0076 1.0076 1.0709
1.0709 0.8849 0.8849 0.8011 0.7502 0.7502 0.4749 0.4749 0.5747 0.5146
0.3285 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78092.48045990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01274114
PAW double counting = 82492.46880626 -82095.91580768
entropy T*S EENTRO = 0.14673629
eigenvalues EBANDS = -5194.87098865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47304789 eV
energy without entropy = -846.61978418 energy(sigma->0) = -846.52195999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1481621E-04 (-0.3938686E-06)
number of electron 560.0000454 magnetization
augmentation part 41.6800009 magnetization
Broyden mixing:
rms(total) = 0.25821E-03 rms(broyden)= 0.25754E-03
rms(prec ) = 0.29732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
7.6657 3.5520 2.4806 2.4806 2.0651 1.2287 1.2287 1.0420 1.0420 1.0687
1.0687 0.8886 0.8886 0.7728 0.7156 0.7156 0.2172 0.3285 0.4749 0.4749
0.5638 0.5133 0.4943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78092.49505488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01308326
PAW double counting = 82491.85073264 -82095.29761707
entropy T*S EENTRO = 0.14672235
eigenvalues EBANDS = -5194.85685365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47306271 eV
energy without entropy = -846.61978505 energy(sigma->0) = -846.52197016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.6449416E-05 (-0.9140477E-07)
number of electron 560.0000454 magnetization
augmentation part 41.6800009 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46085.44875366
-Hartree energ DENC = -78092.48615493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01312225
PAW double counting = 82491.52963611 -82094.97646380
entropy T*S EENTRO = 0.14671118
eigenvalues EBANDS = -5194.86584461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47306916 eV
energy without entropy = -846.61978033 energy(sigma->0) = -846.52197288
--------------------------------------------------------------------------------------------------------
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 -90.1051 2 -90.1205 3 -90.1200 4 -89.9171 5 -89.9647
6 -90.1084 7 -90.2637 8 -90.0447 9 -90.0713 10 -89.6339
11 -89.9168 12 -90.2270 13 -90.1061 14 -90.0523 15 -90.2377
16 -90.0780 17 -90.9813 18 -89.9207 19 -90.2103 20 -90.0735
21 -90.2635 22 -90.0275 23 -89.9985 24 -90.5205 25 -89.9218
26 -90.3615 27 -90.0847 28 -91.1045 29 -90.6039 30 -90.4577
31 -90.1874 32 -75.4702 33 -76.1042 34 -75.9927 35 -76.0129
36 -76.4638 37 -75.9534 38 -75.9856 39 -75.6170 40 -75.9864
41 -76.1548 42 -76.0072 43 -75.7304 44 -75.9828 45 -76.2295
46 -75.9545 47 -76.5091 48 -75.4521 49 -75.9339 50 -75.9463
51 -75.8607 52 -76.4509 53 -76.0581 54 -76.0044 55 -76.1205
56 -75.9935 57 -76.1439 58 -76.0032 59 -76.1609 60 -75.9419
61 -75.9057 62 -76.3212 63 -75.4584 64 -76.2876 65 -75.9506
66 -76.7136 67 -76.4957 68 -76.2224 69 -75.9464 70 -76.3971
71 -76.0041 72 -76.2001 73 -75.9980 74 -76.3557 75 -76.0269
76 -76.5209 77 -76.0777 78 -76.1867 79 -75.4558 80 -75.9003
81 -75.9290 82 -76.3603 83 -76.5010 84 -76.0106 85 -75.9789
86 -76.7390 87 -76.0135 88 -76.3357 89 -76.0100 90 -76.2704
91 -75.9549 92 -75.9441 93 -75.9735 94 -75.8588 95 -76.2226
96 -76.2746 97 -76.1508 98 -76.1408 99 -75.7144 100 -75.7273
101 -76.0434 102 -38.9496 103 -40.6937 104 -38.9627 105 -40.6735
106 -38.9315 107 -40.7193 108 -38.9495 109 -40.7265 110 -40.2486
111 -40.2071 112 -40.4426 113 -40.0127 114 -39.8392 115 -40.0843
116 -40.4682 117 -40.2126
E-fermi : -2.3018 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2107 2.00000
2 -21.6927 2.00000
3 -21.6329 2.00000
4 -21.5281 2.00000
5 -21.4952 2.00000
6 -21.3889 2.00000
7 -21.3812 2.00000
8 -21.3435 2.00000
9 -21.3109 2.00000
10 -21.2846 2.00000
11 -21.2730 2.00000
12 -21.2551 2.00000
13 -21.1926 2.00000
14 -21.1038 2.00000
15 -21.0462 2.00000
16 -20.9671 2.00000
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18 -20.9244 2.00000
19 -20.8605 2.00000
20 -20.8251 2.00000
21 -20.7750 2.00000
22 -20.7665 2.00000
23 -20.7454 2.00000
24 -20.6998 2.00000
25 -20.6089 2.00000
26 -20.5265 2.00000
27 -20.4523 2.00000
28 -20.4203 2.00000
29 -20.3491 2.00000
30 -20.3333 2.00000
31 -20.3051 2.00000
32 -20.2792 2.00000
33 -20.2640 2.00000
34 -20.1999 2.00000
35 -20.1829 2.00000
36 -20.1137 2.00000
37 -20.0940 2.00000
38 -20.0864 2.00000
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40 -20.0364 2.00000
41 -20.0161 2.00000
42 -19.9469 2.00000
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44 -19.9067 2.00000
45 -19.8881 2.00000
46 -19.8407 2.00000
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48 -19.8135 2.00000
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50 -19.7593 2.00000
51 -19.7411 2.00000
52 -19.7317 2.00000
53 -19.7113 2.00000
54 -19.6868 2.00000
55 -19.6773 2.00000
56 -19.6691 2.00000
57 -19.6637 2.00000
58 -19.6525 2.00000
59 -19.6387 2.00000
60 -19.6359 2.00000
61 -19.6301 2.00000
62 -19.6186 2.00000
63 -19.6150 2.00000
64 -19.6010 2.00000
65 -19.5853 2.00000
66 -19.5654 2.00000
67 -19.5524 2.00000
68 -19.5485 2.00000
69 -19.5412 2.00000
70 -19.4039 2.00000
71 -11.5408 2.00000
72 -11.1059 2.00000
73 -11.0162 2.00000
74 -10.7674 2.00000
75 -10.7666 2.00000
76 -10.7261 2.00000
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78 -10.6714 2.00000
79 -10.6267 2.00000
80 -10.5154 2.00000
81 -10.3372 2.00000
82 -9.9633 2.00000
83 -9.9473 2.00000
84 -9.9001 2.00000
85 -9.7824 2.00000
86 -9.7690 2.00000
87 -9.7522 2.00000
88 -9.7108 2.00000
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90 -9.5860 2.00000
91 -9.5588 2.00000
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93 -9.0254 2.00000
94 -8.8972 2.00000
95 -8.8666 2.00000
96 -8.7939 2.00000
97 -8.7412 2.00000
98 -8.7258 2.00000
99 -8.6407 2.00000
100 -8.6248 2.00000
101 -8.5687 2.00000
102 -8.5106 2.00000
103 -8.4350 2.00000
104 -8.3259 2.00000
105 -8.2962 2.00000
106 -8.2567 2.00000
107 -8.1800 2.00000
108 -8.1140 2.00000
109 -8.0265 2.00000
110 -8.0152 2.00000
111 -8.0103 2.00000
112 -7.9828 2.00000
113 -7.9105 2.00000
114 -7.8902 2.00000
115 -7.8755 2.00000
116 -7.8355 2.00000
117 -7.8176 2.00000
118 -7.8000 2.00000
119 -7.7635 2.00000
120 -7.7271 2.00000
121 -7.6990 2.00000
122 -7.6576 2.00000
123 -7.6533 2.00000
124 -7.6084 2.00000
125 -7.5730 2.00000
126 -7.5391 2.00000
127 -7.5191 2.00000
128 -7.4758 2.00000
129 -7.4697 2.00000
130 -7.4324 2.00000
131 -7.4285 2.00000
132 -7.4057 2.00000
133 -7.3508 2.00000
134 -7.3379 2.00000
135 -7.3317 2.00000
136 -7.2500 2.00000
137 -7.1961 2.00000
138 -7.1796 2.00000
139 -6.9647 2.00000
140 -6.8943 2.00000
141 -6.7395 2.00000
142 -6.3601 2.00000
143 -6.0495 2.00000
144 -5.8226 2.00000
145 -5.7342 2.00000
146 -5.6718 2.00000
147 -5.6564 2.00000
148 -5.5793 2.00000
149 -5.5098 2.00000
150 -5.4822 2.00000
151 -5.4352 2.00000
152 -5.4157 2.00000
153 -5.3848 2.00000
154 -5.3489 2.00000
155 -5.3317 2.00000
156 -5.2891 2.00000
157 -5.2773 2.00000
158 -5.2734 2.00000
159 -5.2445 2.00000
160 -5.2165 2.00000
161 -5.2093 2.00000
162 -5.1641 2.00000
163 -5.1373 2.00000
164 -5.1247 2.00000
165 -5.1065 2.00000
166 -5.0958 2.00000
167 -5.0547 2.00000
168 -4.9975 2.00000
169 -4.9602 2.00000
170 -4.9401 2.00000
171 -4.9194 2.00000
172 -4.9103 2.00000
173 -4.8839 2.00000
174 -4.8370 2.00000
175 -4.8272 2.00000
176 -4.8174 2.00000
177 -4.7933 2.00000
178 -4.7612 2.00000
179 -4.7138 2.00000
180 -4.6936 2.00000
181 -4.6768 2.00000
182 -4.6485 2.00000
183 -4.6422 2.00000
184 -4.6269 2.00000
185 -4.5851 2.00000
186 -4.5641 2.00000
187 -4.5578 2.00000
188 -4.5405 2.00000
189 -4.5338 2.00000
190 -4.5184 2.00000
191 -4.5007 2.00000
192 -4.4468 2.00000
193 -4.4311 2.00000
194 -4.4137 2.00000
195 -4.3988 2.00000
196 -4.3902 2.00000
197 -4.3455 2.00000
198 -4.3394 2.00000
199 -4.3246 2.00000
200 -4.2785 2.00000
201 -4.2469 2.00000
202 -4.2101 2.00000
203 -4.1863 2.00000
204 -4.1658 2.00000
205 -4.1477 2.00000
206 -4.1325 2.00000
207 -4.1110 2.00000
208 -4.0816 2.00000
209 -4.0737 2.00000
210 -4.0513 2.00000
211 -4.0454 2.00000
212 -4.0223 2.00000
213 -3.9768 2.00000
214 -3.9169 2.00000
215 -3.8896 2.00000
216 -3.8705 2.00000
217 -3.8535 2.00000
218 -3.8070 2.00000
219 -3.7921 2.00000
220 -3.7758 2.00000
221 -3.7583 2.00000
222 -3.7447 2.00000
223 -3.7268 2.00000
224 -3.6834 2.00000
225 -3.6600 2.00000
226 -3.6328 2.00000
227 -3.6207 2.00000
228 -3.6018 2.00000
229 -3.5865 2.00000
230 -3.5715 2.00000
231 -3.5604 2.00000
232 -3.5556 2.00000
233 -3.5419 2.00000
234 -3.4949 2.00000
235 -3.4790 2.00000
236 -3.4342 2.00000
237 -3.4186 2.00000
238 -3.4094 2.00000
239 -3.3907 2.00000
240 -3.3685 2.00000
241 -3.3607 2.00000
242 -3.3246 2.00000
243 -3.2955 2.00000
244 -3.2827 2.00000
245 -3.2478 2.00000
246 -3.2057 2.00000
247 -3.1816 2.00000
248 -3.1690 2.00000
249 -3.1608 2.00000
250 -3.1489 2.00000
251 -3.1259 2.00000
252 -3.1098 2.00000
253 -3.0797 2.00000
254 -3.0608 2.00000
255 -3.0358 2.00000
256 -3.0085 2.00001
257 -2.9944 2.00001
258 -2.9609 2.00003
259 -2.9595 2.00003
260 -2.9473 2.00005
261 -2.9395 2.00006
262 -2.8995 2.00020
263 -2.8837 2.00031
264 -2.8598 2.00058
265 -2.8552 2.00065
266 -2.7922 2.00286
267 -2.7525 2.00649
268 -2.7347 2.00907
269 -2.6965 2.01741
270 -2.6664 2.02713
271 -2.6621 2.02875
272 -2.5971 2.05740
273 -2.5465 2.07092
274 -2.5356 2.06988
275 -2.5012 2.04954
276 -2.4802 2.01984
277 -2.4550 1.96159
278 -2.4389 1.90932
279 -2.4031 1.74706
280 -2.3924 1.68637
281 2.6888 -0.00000
282 3.1167 0.00000
283 3.6629 0.00000
284 4.0652 0.00000
285 4.3750 0.00000
286 4.3966 0.00000
287 4.5108 0.00000
288 4.5945 0.00000
289 4.6732 0.00000
290 4.8439 0.00000
291 4.9641 0.00000
292 5.0748 0.00000
293 5.1109 0.00000
294 5.2903 0.00000
295 5.2982 0.00000
296 5.3774 0.00000
297 5.3969 0.00000
298 5.4393 0.00000
299 5.5409 0.00000
300 5.5567 0.00000
301 5.5827 0.00000
302 5.7197 0.00000
303 5.7773 0.00000
304 5.8351 0.00000
305 5.8694 0.00000
306 5.9461 0.00000
307 6.0193 0.00000
308 6.1092 0.00000
309 6.1594 0.00000
310 6.2235 0.00000
311 6.2446 0.00000
312 6.2804 0.00000
313 6.3346 0.00000
314 6.3811 0.00000
315 6.4191 0.00000
316 6.4447 0.00000
317 6.4815 0.00000
318 6.4978 0.00000
319 6.5559 0.00000
320 6.5578 0.00000
321 6.6075 0.00000
322 6.6214 0.00000
323 6.6478 0.00000
324 6.6989 0.00000
325 6.7045 0.00000
326 6.7588 0.00000
327 6.7934 0.00000
328 6.8089 0.00000
329 6.8611 0.00000
330 6.8833 0.00000
331 6.9236 0.00000
332 6.9337 0.00000
333 6.9500 0.00000
334 6.9964 0.00000
335 7.0238 0.00000
336 7.0554 0.00000
337 7.0970 0.00000
338 7.1025 0.00000
339 7.1328 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1918 2.00000
2 -21.7290 2.00000
3 -21.6020 2.00000
4 -21.5297 2.00000
5 -21.4609 2.00000
6 -21.4407 2.00000
7 -21.4091 2.00000
8 -21.3436 2.00000
9 -21.2905 2.00000
10 -21.2539 2.00000
11 -21.2289 2.00000
12 -21.1975 2.00000
13 -21.1643 2.00000
14 -21.1398 2.00000
15 -21.1302 2.00000
16 -21.1234 2.00000
17 -21.0410 2.00000
18 -20.9990 2.00000
19 -20.8232 2.00000
20 -20.7691 2.00000
21 -20.7454 2.00000
22 -20.7356 2.00000
23 -20.6792 2.00000
24 -20.6281 2.00000
25 -20.5097 2.00000
26 -20.4909 2.00000
27 -20.4583 2.00000
28 -20.4332 2.00000
29 -20.4247 2.00000
30 -20.3816 2.00000
31 -20.2741 2.00000
32 -20.2522 2.00000
33 -20.2245 2.00000
34 -20.1724 2.00000
35 -20.1623 2.00000
36 -20.1499 2.00000
37 -20.1229 2.00000
38 -20.0674 2.00000
39 -20.0370 2.00000
40 -20.0281 2.00000
41 -19.9713 2.00000
42 -19.9478 2.00000
43 -19.9173 2.00000
44 -19.8956 2.00000
45 -19.8854 2.00000
46 -19.8629 2.00000
47 -19.8342 2.00000
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soft charge-density along one line, 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 57507.77749 57532.20337-68954.72084 11.38243 296.00193 -177.00498
Hartree 67624.50978 67292.12888-56824.20862 30.32743 288.75113 -64.28051
E(xc) -2611.35141 -2609.44395 -2611.03980 0.83265 -0.12857 -0.41828
Local ************************117891.02413 -17.44878 -587.25799 199.50452
n-local -803.24298 -795.47091 -778.54175 -8.94011 -0.83786 -3.39834
augment 337.23087 331.12679 328.66720 -0.40540 0.31299 2.96199
Kinetic 10563.00818 10465.05163 10425.16371 -8.31836 3.71696 44.78620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1169727 -25.3803192 -40.0587879 7.4298510 0.5585878 2.1505937
in kB -10.8878731 -18.2799626 -28.8520069 5.3512880 0.4023182 1.5489471
external PRESSURE = -19.3399476 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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length of vectors
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-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.107E-03 -.255E-03 0.126E-02
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-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.709E+01 0.124E+02 -.158E+02 -.523E-03 -.520E-03 0.995E-03
-.656E+02 -.106E+03 -.486E+03 0.746E+02 0.130E+03 0.480E+03 -.904E+01 -.242E+02 0.561E+01 -.396E-03 -.727E-03 -.579E-03
-.671E-01 0.700E+02 0.696E+03 0.485E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.343E+01 0.509E-03 -.362E-03 0.131E-02
0.845E+01 0.622E+02 -.125E+03 -.126E+02 -.780E+02 0.111E+03 0.532E+01 0.155E+02 0.122E+02 -.168E-03 -.125E-03 -.370E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.530E-03 -.390E-03 0.182E-02
-.523E+01 -.146E+03 -.322E+03 -.198E+01 0.167E+03 0.336E+03 0.721E+01 -.211E+02 -.139E+02 -.344E-03 -.373E-03 -.843E-03
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.530E+01 0.152E+02 -.119E+02 -.113E-02 0.120E-03 0.389E-03
0.173E+02 0.216E+03 -.899E+03 -.234E+02 -.239E+03 0.915E+03 0.609E+01 0.229E+02 -.156E+02 -.217E-03 0.826E-03 -.853E-03
-.146E+02 -.617E+02 0.290E+03 0.180E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.897E+01 0.215E-03 -.867E-05 0.330E-03
0.776E+02 0.124E+03 -.993E+03 -.897E+02 -.127E+03 0.102E+04 0.122E+02 0.333E+01 -.293E+02 0.957E-05 0.675E-03 -.906E-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 -.385E-03 -.321E-03 0.190E-02
0.446E+02 -.577E+02 -.112E+03 -.557E+02 0.699E+02 0.127E+03 0.109E+02 -.122E+02 -.153E+02 -.103E-03 -.204E-03 -.542E-03
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.662E-03 -.167E-03 0.132E-02
0.214E+01 0.388E+01 -.491E+03 -.241E+01 -.187E+02 0.480E+03 0.251E+00 0.149E+02 0.107E+02 -.627E-03 -.725E-04 -.791E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.154E-03 0.441E-03 0.114E-02
-.608E+02 -.365E+02 0.810E+02 0.759E+02 0.485E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.639E-03 0.582E-03 -.415E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.449E-03 0.623E-03 0.120E-02
-.106E+03 0.600E+02 -.647E+03 0.124E+03 -.678E+02 0.654E+03 -.184E+02 0.789E+01 -.787E+01 -.437E-03 0.596E-03 -.872E-03
0.444E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.706E+03 0.160E+00 0.151E+02 0.361E+01 0.502E-03 0.194E-03 0.109E-02
0.478E+02 0.629E+02 -.182E+03 -.617E+02 -.762E+02 0.166E+03 0.130E+02 0.136E+02 0.174E+02 -.625E-03 0.431E-03 -.569E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.599E-03 0.695E-03 0.178E-02
0.252E+02 0.163E+02 -.390E+03 -.353E+02 -.987E+01 0.402E+03 0.101E+02 -.642E+01 -.122E+02 -.510E-03 0.405E-03 -.103E-02
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.972E+01 0.739E+01 -.145E+02 -.107E-02 -.156E-03 0.430E-03
0.689E+02 -.113E+03 -.646E+03 -.875E+02 0.114E+03 0.627E+03 0.186E+02 -.696E+00 0.196E+02 0.991E-04 -.809E-03 -.205E-03
-.234E+02 -.526E+02 0.302E+03 0.291E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.251E-04 0.252E-03 0.415E-03
0.348E+02 -.134E+03 -.839E+03 -.570E+01 0.117E+03 0.835E+03 -.288E+02 0.163E+02 0.289E+01 0.138E-03 -.606E-03 0.214E-03
0.719E+02 0.963E+02 -.912E+03 -.808E+02 -.999E+02 0.925E+03 0.892E+01 0.341E+01 -.126E+02 0.558E-04 -.262E-03 0.328E-03
0.707E+01 -.151E+02 -.501E+03 -.276E+02 0.409E+02 0.493E+03 0.205E+02 -.258E+02 0.765E+01 -.289E-04 -.423E-03 -.836E-03
-.858E+02 -.171E+03 -.943E+03 0.115E+03 0.165E+03 0.969E+03 -.289E+02 0.579E+01 -.259E+02 -.434E-03 -.436E-03 -.535E-03
-.109E+03 0.642E+01 -.921E+03 0.132E+03 0.246E+02 0.932E+03 -.223E+02 -.310E+02 -.105E+02 0.276E-04 -.510E-03 0.242E-03
0.809E+02 -.148E+03 -.685E+03 -.934E+02 0.170E+03 0.658E+03 0.124E+02 -.223E+02 0.270E+02 0.747E-04 -.355E-03 -.339E-03
-.108E+03 0.102E+03 -.915E+03 0.103E+03 -.137E+03 0.930E+03 0.514E+01 0.349E+02 -.152E+02 -.678E-04 -.784E-03 0.321E-03
0.154E+03 -.133E+03 -.855E+03 -.186E+03 0.150E+03 0.837E+03 0.316E+02 -.175E+02 0.168E+02 -.321E-04 -.118E-02 0.289E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.980E-04 0.135E-03 0.777E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.365E-04 -.120E-03 0.697E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.204E-04 -.754E-04 0.174E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.216E-04 0.995E-04 -.320E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.625E-04 -.299E-04 0.172E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.119E-04 -.127E-03 0.101E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.950E-04 -.103E-03 0.287E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.231E-04 0.106E-03 0.752E-04
-.290E+02 0.417E+02 -.289E+02 0.344E+02 -.451E+02 0.244E+02 -.535E+01 0.346E+01 0.451E+01 -.399E-04 -.442E-05 -.178E-03
0.454E+02 0.545E+02 -.941E+02 -.511E+02 -.592E+02 0.907E+02 0.571E+01 0.464E+01 0.341E+01 0.770E-04 0.170E-03 -.128E-03
0.498E+02 -.751E+02 -.145E+03 -.550E+02 0.817E+02 0.145E+03 0.517E+01 -.648E+01 0.567E+00 -.212E-05 -.440E-04 -.703E-04
-.256E+02 0.747E+02 -.160E+03 0.279E+02 -.824E+02 0.161E+03 -.231E+01 0.777E+01 -.338E+00 0.123E-04 0.706E-04 -.287E-05
0.255E+02 -.541E+01 -.197E+03 -.297E+02 0.296E+01 0.203E+03 0.419E+01 0.246E+01 -.654E+01 -.987E-04 -.202E-03 0.157E-03
-.774E+02 -.534E+02 -.157E+03 0.839E+02 0.589E+02 0.158E+03 -.633E+01 -.543E+01 -.835E+00 -.793E-04 -.246E-03 0.429E-04
-.987E+01 -.972E+01 -.198E+03 0.128E+02 0.918E+01 0.207E+03 -.267E+01 0.447E+00 -.831E+01 -.378E-04 -.183E-03 -.807E-04
0.440E+02 -.710E+02 -.206E+03 -.468E+02 0.758E+02 0.214E+03 0.255E+01 -.447E+01 -.718E+01 0.319E-04 -.114E-03 0.950E-04
-----------------------------------------------------------------------------------------------
-.917E+02 -.813E+02 0.506E+02 0.881E-12 0.526E-12 -.398E-11 0.918E+02 0.813E+02 -.506E+02 -.232E-03 -.428E-02 0.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.042870 0.036710 0.021188
3.58959 1.21708 7.20073 -0.067430 -0.051050 0.020813
2.95952 0.87458 14.27968 -0.145708 0.054723 0.003983
0.92656 3.88259 3.51145 -0.027591 -0.002018 0.083156
0.85831 3.73111 10.84176 -0.187514 0.313483 -0.634158
3.37277 3.62283 5.36114 0.017183 0.009852 0.067488
3.33033 3.41692 12.58081 -0.087836 -0.017993 0.149009
1.20356 6.15965 8.95365 -0.049284 -0.136492 0.102732
3.64701 6.09212 7.18926 0.023487 0.013721 0.110350
3.08582 5.82190 14.39186 -0.162097 -0.046107 -0.182417
1.05408 8.74028 3.43899 0.013175 0.001339 0.092725
0.80825 8.54511 10.86511 0.224715 -0.079738 -0.073988
3.45220 8.50379 5.35799 -0.002982 -0.043317 0.087092
3.31771 8.20221 12.61774 -0.180852 -0.020068 0.153635
6.03615 1.69686 9.06506 0.070337 -0.090314 -0.235506
8.42030 0.97298 7.22532 0.076884 -0.000167 -0.008761
7.90325 1.20359 14.46348 -0.000248 -0.009647 -0.047459
5.76205 3.60490 3.48479 0.012680 0.021895 0.079006
5.79472 4.14746 10.80471 -0.174508 0.883634 -0.306587
8.20043 3.39586 5.38124 0.034589 0.000733 0.097062
8.11442 3.44969 12.56106 -0.036538 -0.056299 -0.022105
6.10805 6.62384 9.02796 -0.044927 -0.073409 0.097013
8.48264 5.90085 7.15209 -0.000233 0.031346 0.085198
7.91693 6.41225 15.31358 0.022175 -0.057423 -0.028256
5.83325 8.48218 3.46283 0.000924 0.015377 0.086120
5.69748 9.02149 10.85720 0.371018 -0.652136 0.486251
8.29882 8.29484 5.30974 0.011398 -0.015687 0.125619
8.13594 8.34390 12.77738 -0.018012 -0.093378 0.034551
9.38933 3.78506 15.24218 0.046120 0.054201 0.081041
5.27243 2.17021 15.29060 -0.020538 0.150053 0.223502
5.92378 4.82851 16.88916 0.178193 -0.074740 -0.103589
0.64439 0.17696 2.42622 -0.010577 -0.009165 -0.032563
0.74100 0.30869 10.27768 -0.116187 0.013165 -0.082034
2.88448 2.37469 6.29324 -0.004111 0.039773 -0.018636
2.96900 1.84570 12.95766 -0.000141 0.002524 -0.068014
1.45151 2.64674 2.52576 0.006298 0.007298 -0.041888
1.46876 2.72366 9.72716 -0.024150 -0.087664 -0.035048
4.02164 4.79926 6.28100 0.010427 -0.108757 -0.058444
3.44930 4.30797 13.94358 -0.033045 0.006805 -0.023287
4.47974 3.03892 4.31776 0.054542 -0.022048 -0.049293
4.31661 3.68215 11.26569 -0.458395 -0.646859 1.234673
2.11706 4.27240 4.55941 -0.070081 0.018237 -0.052904
1.87617 3.96117 12.04987 0.023950 -0.016768 -0.001146
2.55190 0.71329 8.35220 0.041301 0.000137 -0.025501
1.46681 0.72238 14.92720 0.003329 -0.036970 -0.056543
0.08341 1.43866 7.87971 -0.020814 0.025785 -0.035391
8.73261 2.25687 15.42079 0.017624 0.022694 0.002959
0.44175 5.09899 2.57529 0.004998 -0.002596 -0.019075
0.63773 5.16482 10.10864 -0.232820 0.110636 -0.333665
2.95125 7.26048 6.28911 -0.022567 0.083244 -0.067333
3.64102 6.71268 13.13881 -0.070934 0.055957 -0.100323
1.56248 7.45987 2.50371 0.002321 -0.012950 -0.034169
1.35048 7.61258 9.66019 -0.032583 0.088698 0.048048
4.05657 9.69745 6.29069 0.017848 -0.060921 -0.040667
3.63712 9.21015 13.85921 0.020687 -0.144130 -0.088830
4.59099 7.91576 4.35308 0.060389 0.007896 -0.042422
4.23281 8.50859 11.33557 0.437828 0.263050 -0.569657
2.22236 9.13945 4.50719 -0.067359 0.020568 -0.054704
1.76402 8.44756 12.17882 0.124998 0.042612 0.060999
2.64685 5.65476 8.40204 0.027538 0.020665 -0.054760
0.22681 6.28753 7.66557 0.004909 0.043451 -0.052792
9.01777 5.27470 15.89500 0.044704 0.107664 -0.050699
5.38392 9.65427 2.45359 0.028240 -0.019395 -0.028459
5.55520 0.81078 10.34841 0.075463 -0.049896 0.251940
7.91224 1.92803 6.01403 -0.024925 0.062297 -0.026378
7.61267 1.95738 13.03013 -0.000666 0.023469 0.031656
6.28554 2.33641 2.54176 -0.007160 -0.006105 -0.033656
6.36658 3.19261 9.61539 0.055740 -0.045510 0.204764
8.51294 4.36385 6.64820 -0.008478 -0.108668 -0.088703
8.93146 4.18784 13.73008 0.002213 0.034895 0.025455
9.44878 3.23774 4.36018 0.093694 -0.017406 -0.077682
9.16950 3.21020 11.41731 1.138474 -0.305567 -1.794979
6.92645 3.97821 4.56292 -0.072447 0.021270 -0.051301
6.82730 4.26081 12.05761 0.010739 0.007593 0.006275
7.34095 0.97883 8.43504 -0.107861 0.033325 0.073565
6.49331 1.02194 15.29624 -0.046497 -0.042379 0.004195
4.89956 1.84076 7.92183 0.042047 0.016551 0.058803
3.83236 1.45351 15.53924 0.054396 0.085466 0.003174
5.34721 4.79373 2.48188 0.013643 0.008561 -0.046975
5.67529 5.67096 10.26805 -0.192186 0.022270 -0.310550
7.99725 6.80777 5.89551 -0.020447 0.074535 -0.067871
8.02975 7.00060 13.75384 -0.017962 0.063675 0.030874
6.32564 7.19929 2.52386 0.009027 0.001373 -0.030893
6.26555 8.12359 9.63228 -0.022206 0.119363 -0.052182
8.61515 9.23336 6.60173 0.004504 -0.072575 -0.060074
8.59724 9.53591 13.92400 -0.048855 0.056204 0.025105
9.54610 8.16156 4.28925 0.094538 -0.005617 -0.073991
9.07397 8.10290 11.39116 -0.971049 0.247222 1.997265
7.02883 8.89158 4.49465 -0.086850 0.052563 -0.076794
6.70015 8.84927 12.16866 0.053392 0.001920 0.049407
7.51065 6.08997 8.43386 -0.009839 -0.013812 -0.021330
6.48905 5.65808 15.57150 0.021377 0.042095 0.019369
5.01577 6.66898 7.83504 -0.029917 0.016468 -0.076625
3.91117 6.00036 15.77173 0.255970 -0.255106 -0.360004
5.38967 3.37144 16.36839 0.019460 -0.233640 -0.098048
5.28424 2.69623 13.72518 -0.061563 0.033294 0.048822
8.11790 7.63357 16.39283 0.091729 -0.002933 0.018116
1.17299 3.57317 15.75047 -0.007258 0.033298 -0.017814
1.54193 6.32551 14.60018 -0.020711 -0.009724 -0.062715
7.17501 4.40520 17.89800 0.031446 -0.106025 -0.004244
4.91349 5.64353 17.92399 -0.221554 0.002373 -0.612509
0.95210 1.12076 2.52247 -0.001365 -0.004246 0.004883
1.89314 2.93082 1.70904 0.006418 -0.012107 0.018467
0.88183 5.99330 2.57623 -0.001088 -0.008176 0.010378
1.99364 7.70856 1.66965 0.000719 -0.009699 0.033943
5.71907 0.84666 2.54068 0.000753 -0.013649 -0.012860
6.66177 2.60193 1.68657 0.001200 -0.006263 0.023306
5.72170 5.71592 2.54705 0.005154 -0.006922 0.007635
6.71525 7.45201 1.67072 0.007263 -0.012606 0.030252
5.96992 2.24680 13.18175 0.021757 0.011578 -0.013553
0.79216 0.16241 14.49258 0.015485 0.027756 0.024932
7.50223 8.37889 16.29971 -0.002319 0.087359 0.048962
1.43041 2.62759 15.77740 0.003357 0.019747 -0.001098
1.06148 6.01544 15.39151 -0.009712 0.007656 -0.020286
7.89040 5.05299 17.98062 0.178170 0.041688 0.001817
5.22677 5.58066 18.82670 0.280694 -0.090815 0.715173
3.60713 6.49644 16.53120 -0.217789 0.303862 0.451444
-----------------------------------------------------------------------------------
total drift: 0.054048 -0.024287 0.082924
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4730691558 eV
energy without entropy= -846.6197803325 energy(sigma->0) = -846.52197288
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.123
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.995 0.510 2.137
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.527 2.154
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 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.424 1.905
29 0.623 0.955 0.473 2.051
30 0.623 0.966 0.487 2.075
31 0.617 0.939 0.463 2.018
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 4.216
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 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.962 0.006 4.204
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 2.992 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.198
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 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
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 2.953 0.007 4.200
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 2.960 0.004 4.192
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 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.005 4.198
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 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.239 2.996 0.010 4.246
95 1.227 2.998 0.004 4.230
96 1.247 2.977 0.011 4.235
97 1.244 2.954 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.244 2.960 0.010 4.215
100 1.245 2.953 0.011 4.208
101 1.248 2.955 0.012 4.215
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 0.147 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 0.154 0.006 0.000 0.161
116 0.159 0.006 0.000 0.166
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.14 239.32 16.11 363.57
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1065.787
User time (sec): 858.873
System time (sec): 206.914
Elapsed time (sec): 1066.422
Maximum memory used (kb): 947284.
Average memory used (kb): N/A
Minor page faults: 332874
Major page faults: 0
Voluntary context switches: 24773