./iterations/neb0_image08_iter42_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 09:41:03
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 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.538- 39 1.63 43 1.64 35 1.65 41 1.68
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 0.615- 39 1.62 94 1.62 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 51 1.61 57 1.61 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 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 0.657 0.653- 92 1.63 97 1.65 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 1.61 78 1.63 96 1.66 76 1.69
31 0.608 0.496 0.721- 95 1.64 92 1.65 101 1.66 100 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 10 1.62 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 1.68
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 0.375 0.689 0.561- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.925 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 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.104 0.653- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 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 0.825 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 0.883 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 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.580 0.664- 24 1.63 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.674- 117 0.97 10 1.62
95 0.553 0.346 0.698- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.99 30 1.66
97 0.832 0.783 0.700- 112 0.97 24 1.65
98 0.120 0.366 0.672- 113 0.98 29 1.62
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.452 0.764- 115 0.97 31 1.67
101 0.504 0.580 0.765- 116 0.97 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 0.230 0.562- 96 0.99
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.860 0.696- 97 0.97
113 0.147 0.269 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.518 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.97
117 0.370 0.668 0.706- 94 0.97
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
0.303682990 0.089682260 0.609391380
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341591470 0.350965220 0.537527510
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316792730 0.597181880 0.614574210
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340262360 0.841695000 0.538825910
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811761750 0.123118330 0.617173420
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832587280 0.353800960 0.536144030
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811997550 0.657203860 0.653364510
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835240710 0.856278310 0.545249220
0.963807810 0.387999410 0.650687820
0.541337400 0.222797120 0.652853850
0.607756000 0.495630520 0.720630950
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305150940 0.189997670 0.553199230
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354666290 0.442293120 0.595511080
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192733120 0.406528950 0.514385550
0.261885800 0.073200270 0.356510000
0.150958690 0.073986090 0.637052140
0.008559350 0.147641230 0.336342060
0.895963940 0.231905530 0.658161320
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374785190 0.689298440 0.561163250
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373081030 0.944627710 0.591546680
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181680960 0.866488600 0.519899530
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925388340 0.540897360 0.678335290
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781486450 0.200721670 0.556126350
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916565200 0.429913860 0.586111380
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700671770 0.437188060 0.514714380
0.753356380 0.100451130 0.360046030
0.666928030 0.103711340 0.652722370
0.502812360 0.188906410 0.338139770
0.393670660 0.148744360 0.663358650
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824675210 0.718270140 0.586821470
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883064410 0.978701150 0.594161610
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687965890 0.908048690 0.519518240
0.770772090 0.624976230 0.359995680
0.665497520 0.580486700 0.664473860
0.514737690 0.684396840 0.334435130
0.401839080 0.615650990 0.673591640
0.552524570 0.345732960 0.698382550
0.542328900 0.276514130 0.585684230
0.832426020 0.782733080 0.699782010
0.120493370 0.366230240 0.672343210
0.159051730 0.649094030 0.623373070
0.735697380 0.451600860 0.764182410
0.504400600 0.580079640 0.764693240
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
0.613216710 0.230355350 0.562487700
0.081552800 0.016870110 0.618653500
0.769477020 0.859767520 0.695512490
0.146782400 0.269213310 0.673427530
0.109155130 0.617177570 0.656929400
0.809606320 0.518144410 0.767566810
0.536090870 0.572881690 0.804053940
0.369810070 0.668464120 0.706118650
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
0.30368299 0.08968226 0.60939138
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34159147 0.35096522 0.53752751
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31679273 0.59718188 0.61457421
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34026236 0.84169500 0.53882591
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81176175 0.12311833 0.61717342
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83258728 0.35380096 0.53614403
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81199755 0.65720386 0.65336451
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83524071 0.85627831 0.54524922
0.96380781 0.38799941 0.65068782
0.54133740 0.22279712 0.65285385
0.60775600 0.49563052 0.72063095
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30515094 0.18999767 0.55319923
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35466629 0.44229312 0.59551108
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19273312 0.40652895 0.51438555
0.26188580 0.07320027 0.35651000
0.15095869 0.07398609 0.63705214
0.00855935 0.14764123 0.33634206
0.89596394 0.23190553 0.65816132
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37478519 0.68929844 0.56116325
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37308103 0.94462771 0.59154668
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18168096 0.86648860 0.51989953
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92538834 0.54089736 0.67833529
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78148645 0.20072167 0.55612635
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91656520 0.42991386 0.58611138
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70067177 0.43718806 0.51471438
0.75335638 0.10045113 0.36004603
0.66692803 0.10371134 0.65272237
0.50281236 0.18890641 0.33813977
0.39367066 0.14874436 0.66335865
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82467521 0.71827014 0.58682147
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88306441 0.97870115 0.59416161
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68796589 0.90804869 0.51951824
0.77077209 0.62497623 0.35999568
0.66549752 0.58048670 0.66447386
0.51473769 0.68439684 0.33443513
0.40183908 0.61565099 0.67359164
0.55252457 0.34573296 0.69838255
0.54232890 0.27651413 0.58568423
0.83242602 0.78273308 0.69978201
0.12049337 0.36623024 0.67234321
0.15905173 0.64909403 0.62337307
0.73569738 0.45160086 0.76418241
0.50440060 0.58007964 0.76469324
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
0.61321671 0.23035535 0.56248770
0.08155280 0.01687011 0.61865350
0.76947702 0.85976752 0.69551249
0.14678240 0.26921331 0.67342753
0.10915513 0.61717757 0.65692940
0.80960632 0.51814441 0.76756681
0.53609087 0.57288169 0.80405394
0.36981007 0.66846412 0.70611865
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95918423 0.87389264 14.27662625
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32857659 3.41991741 12.59302250
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08692973 5.81913134 14.39804793
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31562532 8.20174542 12.62344100
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91006626 1.19970441 14.45894139
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11299688 3.44754977 12.56061077
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91236397 6.40400472 15.30681466
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13885276 8.34384986 12.77392425
9.39165172 3.78079041 15.24410603
5.27496485 2.17100643 15.29485108
5.92216895 4.82958239 16.88271129
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97348841 1.85139810 12.96017454
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45598182 4.30984570 13.95144302
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87805320 3.96134818 12.05086006
2.55189904 0.71328685 8.35220220
1.47098978 0.72094414 14.92465368
0.08340505 1.43866339 7.87971415
8.73055934 2.25976169 15.41919279
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65202682 6.71674457 13.14675305
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63542094 9.20475469 13.85856632
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77035741 8.44334219 12.18003982
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01728011 5.27067696 15.89182211
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61505404 1.95589618 13.02875017
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93130461 4.18921822 13.73122985
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82756994 4.26010036 12.05856379
7.34094564 0.97882796 8.43504318
6.49876014 1.01059648 15.29177081
4.89956454 1.84076451 7.92183033
3.83605289 1.44941264 15.54095418
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03589914 6.99905409 13.74786562
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.60486219 9.53677719 13.91982807
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70375978 8.84831701 12.17110708
7.51064989 6.08996838 8.43386359
6.48482079 5.65644816 15.56708096
5.01576877 6.66898182 7.83503921
3.91564858 5.99910025 15.78068939
5.38397622 3.36893260 16.36148290
5.28462635 2.69444217 13.72122272
8.11142552 7.62720161 16.39426900
1.17412596 3.56866465 15.75144157
1.54985095 6.32497994 14.60418480
7.16887069 4.40054329 17.90302096
4.91504085 5.65248164 17.91498852
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
5.97537985 2.24465624 13.17778184
0.79467658 0.16438775 14.49361623
7.49803032 8.37784984 16.29424405
1.43029468 2.62330064 15.77684468
1.06364252 6.01397574 15.39033177
7.88906306 5.04896494 17.98230960
5.22384099 5.58234251 18.83711841
3.60354766 6.51372829 16.54272177
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236733E+04 (-0.2386279E+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 = 46084.85005700
-Hartree energ DENC = -76191.41151138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95840137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00366117
eigenvalues EBANDS = -1929.72066334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.73253888 eV
energy without entropy = 4236.73620005 energy(sigma->0) = 4236.73375927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664780E+04 (-0.4565898E+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 = 46084.85005700
-Hartree energ DENC = -76191.41151138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95840137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00975902
eigenvalues EBANDS = -6594.51392571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.04730330 eV
energy without entropy = -428.05706232 energy(sigma->0) = -428.05055631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147889E+03 (-0.5125813E+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 = 46084.85005700
-Hartree energ DENC = -76191.41151138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95840137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14688292
eigenvalues EBANDS = -7109.43992889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.83618258 eV
energy without entropy = -942.98306550 energy(sigma->0) = -942.88514355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228173E+02 (-0.1223549E+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 = 46084.85005700
-Hartree energ DENC = -76191.41151138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95840137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15369831
eigenvalues EBANDS = -7121.72846995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.11790825 eV
energy without entropy = -955.27160656 energy(sigma->0) = -955.16914102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4047706E+00 (-0.4042422E+00)
number of electron 560.0000514 magnetization
augmentation part 51.8855795 magnetization
Broyden mixing:
rms(total) = 0.81245E+01 rms(broyden)= 0.81189E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -76191.41151138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.95840137
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15263911
eigenvalues EBANDS = -7122.13218137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52267887 eV
energy without entropy = -955.67531797 energy(sigma->0) = -955.57355857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079697E+03 (-0.4711434E+02)
number of electron 560.0000429 magnetization
augmentation part 42.2466925 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -77518.62490706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79670640
PAW double counting = 45891.17315445 -45494.54171872
entropy T*S EENTRO = 0.08112454
eigenvalues EBANDS = -5747.00458966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55300206 eV
energy without entropy = -847.63412660 energy(sigma->0) = -847.58004357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.6356666E+00 (-0.1473350E+01)
number of electron 560.0000427 magnetization
augmentation part 41.5631927 magnetization
Broyden mixing:
rms(total) = 0.14812E+01 rms(broyden)= 0.14809E+01
rms(prec ) = 0.15102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2589 1.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -77737.09164017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93341157
PAW double counting = 65475.76310364 -65078.81063113
entropy T*S EENTRO = 0.11806308
eigenvalues EBANDS = -5539.39687043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91733545 eV
energy without entropy = -847.03539853 energy(sigma->0) = -846.95668981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.2773008E+00 (-0.2151918E+00)
number of electron 560.0000431 magnetization
augmentation part 41.7781937 magnetization
Broyden mixing:
rms(total) = 0.59530E+00 rms(broyden)= 0.59523E+00
rms(prec ) = 0.61422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
1.0842 1.0842 2.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -77844.33942715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04067187
PAW double counting = 75951.40275503 -75554.46897049
entropy T*S EENTRO = 0.01275571
eigenvalues EBANDS = -5435.85504765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64003469 eV
energy without entropy = -846.65279040 energy(sigma->0) = -846.64428659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1354254E+00 (-0.5907427E-01)
number of electron 560.0000431 magnetization
augmentation part 41.7008137 magnetization
Broyden mixing:
rms(total) = 0.13416E+00 rms(broyden)= 0.13385E+00
rms(prec ) = 0.15442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
2.4855 1.2115 1.0837 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -77963.22336701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23103224
PAW double counting = 82714.99181010 -82318.60271219
entropy T*S EENTRO = 0.10245654
eigenvalues EBANDS = -5321.57105695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50460928 eV
energy without entropy = -846.60706583 energy(sigma->0) = -846.53876146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.8225137E-02 (-0.4601652E-01)
number of electron 560.0000431 magnetization
augmentation part 41.6777226 magnetization
Broyden mixing:
rms(total) = 0.16385E+00 rms(broyden)= 0.16314E+00
rms(prec ) = 0.18936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.5190 1.2182 1.0904 0.8065 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -77996.31131839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19835476
PAW double counting = 83072.09057898 -82675.71287984
entropy T*S EENTRO = 0.11917559
eigenvalues EBANDS = -5289.46397351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51283442 eV
energy without entropy = -846.63201001 energy(sigma->0) = -846.55255962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.3389270E-01 (-0.1600013E-01)
number of electron 560.0000429 magnetization
augmentation part 41.6723879 magnetization
Broyden mixing:
rms(total) = 0.11192E+00 rms(broyden)= 0.11110E+00
rms(prec ) = 0.12820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.5386 1.2306 1.0943 0.7087 0.7087 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78005.62500168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32649248
PAW double counting = 83084.81987886 -82688.42917394
entropy T*S EENTRO = 0.13289398
eigenvalues EBANDS = -5280.27125942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47894172 eV
energy without entropy = -846.61183570 energy(sigma->0) = -846.52323972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1158736E-01 (-0.8011927E-02)
number of electron 560.0000431 magnetization
augmentation part 41.6671040 magnetization
Broyden mixing:
rms(total) = 0.76766E-01 rms(broyden)= 0.76231E-01
rms(prec ) = 0.92478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
2.5529 1.4662 1.0359 0.8935 0.8935 0.3316 0.3316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78009.22824831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40198340
PAW double counting = 83024.57902412 -82628.16672924
entropy T*S EENTRO = 0.13151784
eigenvalues EBANDS = -5276.75213018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46735437 eV
energy without entropy = -846.59887220 energy(sigma->0) = -846.51119364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6483615E-02 (-0.3039788E-02)
number of electron 560.0000429 magnetization
augmentation part 41.6706938 magnetization
Broyden mixing:
rms(total) = 0.57982E-01 rms(broyden)= 0.57543E-01
rms(prec ) = 0.69256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.5633 1.6693 0.9948 0.9948 1.0166 0.7204 0.2852 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78024.10788942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51662753
PAW double counting = 82794.85971275 -82398.38974974
entropy T*S EENTRO = 0.14065931
eigenvalues EBANDS = -5262.04745916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46087075 eV
energy without entropy = -846.60153006 energy(sigma->0) = -846.50775719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5434524E-02 (-0.2816918E-02)
number of electron 560.0000430 magnetization
augmentation part 41.6708188 magnetization
Broyden mixing:
rms(total) = 0.31472E-01 rms(broyden)= 0.31263E-01
rms(prec ) = 0.43110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.5602 2.2865 1.0355 1.0355 0.8739 0.8739 0.4668 0.2872 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78035.26777037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59762237
PAW double counting = 82632.95408847 -82236.44174736
entropy T*S EENTRO = 0.14181531
eigenvalues EBANDS = -5251.00667263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45543623 eV
energy without entropy = -846.59725153 energy(sigma->0) = -846.50270800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.2775981E-02 (-0.1309726E-02)
number of electron 560.0000429 magnetization
augmentation part 41.6710987 magnetization
Broyden mixing:
rms(total) = 0.28631E-01 rms(broyden)= 0.28454E-01
rms(prec ) = 0.39116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
2.5503 2.2406 1.0583 1.0583 1.0220 1.0220 0.5507 0.5345 0.2738 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78049.53088360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68579037
PAW double counting = 82440.73107614 -82044.17129061
entropy T*S EENTRO = 0.14624952
eigenvalues EBANDS = -5236.88083005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45266025 eV
energy without entropy = -846.59890976 energy(sigma->0) = -846.50141008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7237584E-03 (-0.5785177E-03)
number of electron 560.0000430 magnetization
augmentation part 41.6705915 magnetization
Broyden mixing:
rms(total) = 0.14949E-01 rms(broyden)= 0.14802E-01
rms(prec ) = 0.23230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0835
2.6886 2.4690 1.1333 1.1333 1.0883 1.0883 0.8054 0.4826 0.4826 0.2734
0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78056.44773479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71663617
PAW double counting = 82439.97907154 -82043.41125712
entropy T*S EENTRO = 0.14567003
eigenvalues EBANDS = -5230.00155032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45193649 eV
energy without entropy = -846.59760651 energy(sigma->0) = -846.50049316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.7636645E-03 (-0.3435022E-03)
number of electron 560.0000429 magnetization
augmentation part 41.6701797 magnetization
Broyden mixing:
rms(total) = 0.12636E-01 rms(broyden)= 0.12582E-01
rms(prec ) = 0.18749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
2.8083 2.5570 1.1740 1.1740 1.1739 1.1739 0.8558 0.8558 0.4480 0.4480
0.2727 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78067.46857899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77604631
PAW double counting = 82397.32298636 -82000.73540908
entropy T*S EENTRO = 0.14759343
eigenvalues EBANDS = -5219.06256618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45270015 eV
energy without entropy = -846.60029358 energy(sigma->0) = -846.50189796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2543157E-02 (-0.2182503E-03)
number of electron 560.0000430 magnetization
augmentation part 41.6699928 magnetization
Broyden mixing:
rms(total) = 0.73578E-02 rms(broyden)= 0.73080E-02
rms(prec ) = 0.11439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
3.2514 2.5994 1.5191 1.1803 1.1803 1.1438 0.9321 0.9321 0.7358 0.4531
0.4531 0.2727 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78077.09675213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80768416
PAW double counting = 82405.41538260 -82008.82051990
entropy T*S EENTRO = 0.14839326
eigenvalues EBANDS = -5209.47665928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45524331 eV
energy without entropy = -846.60363657 energy(sigma->0) = -846.50470773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3209250E-02 (-0.1066643E-03)
number of electron 560.0000429 magnetization
augmentation part 41.6694742 magnetization
Broyden mixing:
rms(total) = 0.59031E-02 rms(broyden)= 0.58888E-02
rms(prec ) = 0.82770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
4.0585 2.5940 2.1334 1.1673 1.1673 1.0036 1.0036 0.9245 0.9245 0.5763
0.4511 0.4511 0.2727 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78084.63125832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83133950
PAW double counting = 82409.84542767 -82013.24736297
entropy T*S EENTRO = 0.14944805
eigenvalues EBANDS = -5201.97327449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45845256 eV
energy without entropy = -846.60790061 energy(sigma->0) = -846.50826858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2924268E-02 (-0.5268018E-04)
number of electron 560.0000430 magnetization
augmentation part 41.6692558 magnetization
Broyden mixing:
rms(total) = 0.64233E-02 rms(broyden)= 0.64091E-02
rms(prec ) = 0.79431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
4.6651 2.6390 2.2784 1.2025 1.2025 1.0911 0.9485 0.9485 0.8858 0.8858
0.2727 0.2727 0.4526 0.4526 0.5072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78089.75241205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84404145
PAW double counting = 82436.13097523 -82039.53543543
entropy T*S EENTRO = 0.14948402
eigenvalues EBANDS = -5196.86525803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46137683 eV
energy without entropy = -846.61086084 energy(sigma->0) = -846.51120483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1752065E-02 (-0.2661100E-04)
number of electron 560.0000429 magnetization
augmentation part 41.6689912 magnetization
Broyden mixing:
rms(total) = 0.25698E-02 rms(broyden)= 0.25426E-02
rms(prec ) = 0.33768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
5.2341 2.6612 2.4825 1.3085 1.3085 1.1027 1.1027 0.9325 0.9325 0.8468
0.8468 0.2727 0.2727 0.4519 0.4519 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78092.64214598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84741056
PAW double counting = 82448.27607641 -82051.68344052
entropy T*S EENTRO = 0.14989662
eigenvalues EBANDS = -5193.97815397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46312889 eV
energy without entropy = -846.61302551 energy(sigma->0) = -846.51309443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.1148233E-02 (-0.8821186E-05)
number of electron 560.0000429 magnetization
augmentation part 41.6688966 magnetization
Broyden mixing:
rms(total) = 0.19281E-02 rms(broyden)= 0.19256E-02
rms(prec ) = 0.24446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
5.8852 2.8048 2.5427 1.5963 1.5963 1.1230 1.1230 0.9678 0.9678 0.8299
0.8299 0.8304 0.2727 0.2727 0.4529 0.4529 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78093.92445379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84733196
PAW double counting = 82456.74211531 -82060.15213317
entropy T*S EENTRO = 0.14958799
eigenvalues EBANDS = -5192.69395342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46427712 eV
energy without entropy = -846.61386512 energy(sigma->0) = -846.51413979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.6669271E-03 (-0.5108812E-05)
number of electron 560.0000429 magnetization
augmentation part 41.6689425 magnetization
Broyden mixing:
rms(total) = 0.13859E-02 rms(broyden)= 0.13841E-02
rms(prec ) = 0.17041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
6.4416 2.8028 2.5749 2.0075 1.2366 1.1172 1.1172 1.0983 1.0983 0.9584
0.9584 0.7529 0.7529 0.2727 0.2727 0.4524 0.4524 0.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78094.69495706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84630109
PAW double counting = 82455.05085454 -82058.46138831
entropy T*S EENTRO = 0.14953893
eigenvalues EBANDS = -5191.92252124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46494405 eV
energy without entropy = -846.61448298 energy(sigma->0) = -846.51479036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2219834E-03 (-0.1554938E-05)
number of electron 560.0000429 magnetization
augmentation part 41.6689103 magnetization
Broyden mixing:
rms(total) = 0.64965E-03 rms(broyden)= 0.64380E-03
rms(prec ) = 0.83902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
6.9976 3.0932 2.5213 1.8023 1.8023 1.3493 1.0993 1.0993 0.9647 0.9647
0.9684 0.9684 0.7422 0.7422 0.2727 0.2727 0.4524 0.4524 0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78094.96073825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84660119
PAW double counting = 82453.50573014 -82056.91621492
entropy T*S EENTRO = 0.14961517
eigenvalues EBANDS = -5191.65738737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46516604 eV
energy without entropy = -846.61478121 energy(sigma->0) = -846.51503776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1737772E-03 (-0.9412728E-06)
number of electron 560.0000429 magnetization
augmentation part 41.6689275 magnetization
Broyden mixing:
rms(total) = 0.56102E-03 rms(broyden)= 0.55952E-03
rms(prec ) = 0.68237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
7.5810 3.4014 2.5792 2.1370 2.1370 1.0420 1.0420 1.0904 1.0904 1.0085
1.0085 0.9019 0.9019 0.7593 0.7593 0.2727 0.2727 0.4525 0.4525 0.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78095.08051987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84589834
PAW double counting = 82452.70349501 -82056.11392373
entropy T*S EENTRO = 0.14956980
eigenvalues EBANDS = -5191.53708736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46533981 eV
energy without entropy = -846.61490961 energy(sigma->0) = -846.51519641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7783375E-04 (-0.4585310E-06)
number of electron 560.0000429 magnetization
augmentation part 41.6689226 magnetization
Broyden mixing:
rms(total) = 0.28422E-03 rms(broyden)= 0.28265E-03
rms(prec ) = 0.35464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
7.6537 3.6346 2.5395 2.5395 1.8473 1.2343 1.2343 1.1113 1.1113 0.9579
0.9579 1.0667 1.0667 0.7588 0.7588 0.7459 0.2727 0.2727 0.4525 0.4525
0.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78095.15252535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84611265
PAW double counting = 82452.20703423 -82055.61727776
entropy T*S EENTRO = 0.14948127
eigenvalues EBANDS = -5191.46547069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46541765 eV
energy without entropy = -846.61489892 energy(sigma->0) = -846.51524474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2993862E-04 (-0.5056547E-06)
number of electron 560.0000429 magnetization
augmentation part 41.6689419 magnetization
Broyden mixing:
rms(total) = 0.25875E-03 rms(broyden)= 0.25836E-03
rms(prec ) = 0.29015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
7.8682 4.1327 2.7340 2.6011 1.9301 1.5599 1.0968 1.0968 1.0992 1.0992
0.9649 0.9649 0.9680 0.8838 0.8838 0.7557 0.7557 0.2727 0.2727 0.4525
0.4525 0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78095.15220790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84619546
PAW double counting = 82451.40751713 -82054.81751945
entropy T*S EENTRO = 0.14942308
eigenvalues EBANDS = -5191.46608389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46544758 eV
energy without entropy = -846.61487066 energy(sigma->0) = -846.51525528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1360077E-04 (-0.1686849E-06)
number of electron 560.0000429 magnetization
augmentation part 41.6689317 magnetization
Broyden mixing:
rms(total) = 0.17815E-03 rms(broyden)= 0.17795E-03
rms(prec ) = 0.20172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
7.9568 4.5182 2.8121 2.4841 2.4841 1.0756 1.0756 1.3171 1.1635 1.1243
1.1243 0.9694 0.9694 0.9450 0.9450 0.7643 0.7643 0.7667 0.2727 0.2727
0.4525 0.4525 0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78095.14312500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84631344
PAW double counting = 82451.21942768 -82054.62938841
entropy T*S EENTRO = 0.14939696
eigenvalues EBANDS = -5191.47531385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46546119 eV
energy without entropy = -846.61485815 energy(sigma->0) = -846.51526017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3132307E-05 (-0.7815560E-07)
number of electron 560.0000429 magnetization
augmentation part 41.6689317 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46084.85005700
-Hartree energ DENC = -78095.13790927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84637547
PAW double counting = 82451.53685331 -82054.94682571
entropy T*S EENTRO = 0.14938159
eigenvalues EBANDS = -5191.48056770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46546432 eV
energy without entropy = -846.61484591 energy(sigma->0) = -846.51525818
--------------------------------------------------------------------------------------------------------
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 -90.1025 2 -90.1117 3 -90.1394 4 -89.9185 5 -89.9669
6 -90.1045 7 -90.2559 8 -90.0441 9 -90.0626 10 -89.6279
11 -89.9182 12 -90.2497 13 -90.1021 14 -90.0048 15 -90.2206
16 -90.0734 17 -90.9718 18 -89.9220 19 -90.1708 20 -90.0738
21 -90.2478 22 -90.0094 23 -89.9970 24 -90.5401 25 -89.9231
26 -90.3415 27 -90.0847 28 -91.0837 29 -90.5939 30 -90.4515
31 -90.2313 32 -75.4726 33 -76.1132 34 -75.9858 35 -76.0430
36 -76.4661 37 -75.9443 38 -75.9784 39 -75.6547 40 -75.9857
41 -76.0742 42 -76.0067 43 -75.7280 44 -75.9748 45 -76.2642
46 -75.9506 47 -76.5241 48 -75.4545 49 -75.9339 50 -75.9386
51 -75.8194 52 -76.4531 53 -76.0602 54 -75.9972 55 -76.1251
56 -75.9927 57 -76.0849 58 -76.0026 59 -76.1680 60 -75.9362
61 -75.9099 62 -76.3231 63 -75.4613 64 -76.2669 65 -75.9487
66 -76.7187 67 -76.4981 68 -76.1981 69 -75.9479 70 -76.3605
71 -76.0059 72 -76.1911 73 -75.9991 74 -76.3314 75 -76.0161
76 -76.4701 77 -76.0635 78 -76.1597 79 -75.4587 80 -75.8681
81 -75.9282 82 -76.3517 83 -76.5035 84 -75.9908 85 -75.9779
86 -76.7457 87 -76.0154 88 -76.3525 89 -76.0114 90 -76.2495
91 -75.9471 92 -76.0009 93 -75.9583 94 -75.8406 95 -76.2742
96 -76.2287 97 -76.1109 98 -76.1634 99 -75.7163 100 -75.7499
101 -76.0467 102 -38.9520 103 -40.6963 104 -38.9650 105 -40.6761
106 -38.9339 107 -40.7219 108 -38.9520 109 -40.7293 110 -40.1669
111 -40.2631 112 -40.3616 113 -40.0416 114 -39.8587 115 -40.0537
116 -40.2477 117 -40.0221
E-fermi : -2.3033 XC(G=0): -6.1300 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1949 2.00000
2 -21.6830 2.00000
3 -21.6164 2.00000
4 -21.5149 2.00000
5 -21.4856 2.00000
6 -21.3835 2.00000
7 -21.3723 2.00000
8 -21.3440 2.00000
9 -21.3119 2.00000
10 -21.2752 2.00000
11 -21.2681 2.00000
12 -21.2505 2.00000
13 -21.1927 2.00000
14 -21.1058 2.00000
15 -21.0238 2.00000
16 -20.9627 2.00000
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19 -20.8301 2.00000
20 -20.8142 2.00000
21 -20.7700 2.00000
22 -20.7632 2.00000
23 -20.7465 2.00000
24 -20.6887 2.00000
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27 -20.4473 2.00000
28 -20.4072 2.00000
29 -20.3454 2.00000
30 -20.3243 2.00000
31 -20.3064 2.00000
32 -20.2753 2.00000
33 -20.2450 2.00000
34 -20.1908 2.00000
35 -20.1729 2.00000
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37 -20.0899 2.00000
38 -20.0757 2.00000
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42 -19.9303 2.00000
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45 -19.8709 2.00000
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53 -19.7039 2.00000
54 -19.6849 2.00000
55 -19.6779 2.00000
56 -19.6660 2.00000
57 -19.6621 2.00000
58 -19.6498 2.00000
59 -19.6354 2.00000
60 -19.6342 2.00000
61 -19.6287 2.00000
62 -19.6173 2.00000
63 -19.6140 2.00000
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65 -19.5810 2.00000
66 -19.5654 2.00000
67 -19.5522 2.00000
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69 -19.5426 2.00000
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74 -10.7623 2.00000
75 -10.7570 2.00000
76 -10.7189 2.00000
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78 -10.6639 2.00000
79 -10.6219 2.00000
80 -10.5122 2.00000
81 -10.3249 2.00000
82 -9.9640 2.00000
83 -9.9486 2.00000
84 -9.8885 2.00000
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86 -9.7641 2.00000
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88 -9.6963 2.00000
89 -9.6805 2.00000
90 -9.5800 2.00000
91 -9.5564 2.00000
92 -9.2556 2.00000
93 -9.0045 2.00000
94 -8.8974 2.00000
95 -8.8668 2.00000
96 -8.7933 2.00000
97 -8.7399 2.00000
98 -8.7194 2.00000
99 -8.6273 2.00000
100 -8.6056 2.00000
101 -8.5602 2.00000
102 -8.5075 2.00000
103 -8.4286 2.00000
104 -8.3136 2.00000
105 -8.2753 2.00000
106 -8.2421 2.00000
107 -8.1747 2.00000
108 -8.1237 2.00000
109 -8.0208 2.00000
110 -8.0132 2.00000
111 -8.0002 2.00000
112 -7.9845 2.00000
113 -7.9024 2.00000
114 -7.8791 2.00000
115 -7.8737 2.00000
116 -7.8293 2.00000
117 -7.8150 2.00000
118 -7.7991 2.00000
119 -7.7523 2.00000
120 -7.7157 2.00000
121 -7.6917 2.00000
122 -7.6514 2.00000
123 -7.6358 2.00000
124 -7.6035 2.00000
125 -7.5648 2.00000
126 -7.5321 2.00000
127 -7.5124 2.00000
128 -7.4761 2.00000
129 -7.4730 2.00000
130 -7.4354 2.00000
131 -7.4010 2.00000
132 -7.3951 2.00000
133 -7.3463 2.00000
134 -7.3326 2.00000
135 -7.3253 2.00000
136 -7.2290 2.00000
137 -7.1897 2.00000
138 -7.1739 2.00000
139 -6.9564 2.00000
140 -6.8840 2.00000
141 -6.7321 2.00000
142 -6.3497 2.00000
143 -6.0477 2.00000
144 -5.8206 2.00000
145 -5.7358 2.00000
146 -5.6774 2.00000
147 -5.6580 2.00000
148 -5.5794 2.00000
149 -5.5031 2.00000
150 -5.4687 2.00000
151 -5.4292 2.00000
152 -5.4066 2.00000
153 -5.3778 2.00000
154 -5.3436 2.00000
155 -5.3272 2.00000
156 -5.2859 2.00000
157 -5.2686 2.00000
158 -5.2652 2.00000
159 -5.2406 2.00000
160 -5.2137 2.00000
161 -5.1923 2.00000
162 -5.1515 2.00000
163 -5.1353 2.00000
164 -5.1217 2.00000
165 -5.1034 2.00000
166 -5.0931 2.00000
167 -5.0476 2.00000
168 -4.9876 2.00000
169 -4.9529 2.00000
170 -4.9351 2.00000
171 -4.9154 2.00000
172 -4.9015 2.00000
173 -4.8799 2.00000
174 -4.8344 2.00000
175 -4.8218 2.00000
176 -4.8119 2.00000
177 -4.7871 2.00000
178 -4.7540 2.00000
179 -4.7084 2.00000
180 -4.6862 2.00000
181 -4.6679 2.00000
182 -4.6446 2.00000
183 -4.6354 2.00000
184 -4.6212 2.00000
185 -4.5815 2.00000
186 -4.5557 2.00000
187 -4.5540 2.00000
188 -4.5375 2.00000
189 -4.5277 2.00000
190 -4.5128 2.00000
191 -4.5009 2.00000
192 -4.4392 2.00000
193 -4.4291 2.00000
194 -4.4074 2.00000
195 -4.3925 2.00000
196 -4.3898 2.00000
197 -4.3453 2.00000
198 -4.3407 2.00000
199 -4.3239 2.00000
200 -4.2780 2.00000
201 -4.2454 2.00000
202 -4.2054 2.00000
203 -4.1840 2.00000
204 -4.1598 2.00000
205 -4.1391 2.00000
206 -4.1195 2.00000
207 -4.1067 2.00000
208 -4.0743 2.00000
209 -4.0696 2.00000
210 -4.0510 2.00000
211 -4.0329 2.00000
212 -4.0083 2.00000
213 -3.9716 2.00000
214 -3.9090 2.00000
215 -3.8830 2.00000
216 -3.8669 2.00000
217 -3.8512 2.00000
218 -3.8048 2.00000
219 -3.7904 2.00000
220 -3.7689 2.00000
221 -3.7571 2.00000
222 -3.7398 2.00000
223 -3.7274 2.00000
224 -3.6817 2.00000
225 -3.6566 2.00000
226 -3.6285 2.00000
227 -3.6118 2.00000
228 -3.6000 2.00000
229 -3.5792 2.00000
230 -3.5712 2.00000
231 -3.5568 2.00000
232 -3.5537 2.00000
233 -3.5385 2.00000
234 -3.4925 2.00000
235 -3.4750 2.00000
236 -3.4260 2.00000
237 -3.4124 2.00000
238 -3.4011 2.00000
239 -3.3820 2.00000
240 -3.3655 2.00000
241 -3.3596 2.00000
242 -3.3138 2.00000
243 -3.2939 2.00000
244 -3.2775 2.00000
245 -3.2393 2.00000
246 -3.2013 2.00000
247 -3.1751 2.00000
248 -3.1630 2.00000
249 -3.1534 2.00000
250 -3.1467 2.00000
251 -3.1214 2.00000
252 -3.1166 2.00000
253 -3.0791 2.00000
254 -3.0535 2.00000
255 -3.0307 2.00000
256 -2.9994 2.00001
257 -2.9922 2.00001
258 -2.9594 2.00004
259 -2.9560 2.00004
260 -2.9380 2.00007
261 -2.9349 2.00008
262 -2.8901 2.00027
263 -2.8796 2.00036
264 -2.8480 2.00081
265 -2.8470 2.00083
266 -2.7942 2.00283
267 -2.7507 2.00690
268 -2.7294 2.01025
269 -2.6908 2.01946
270 -2.6587 2.03068
271 -2.6578 2.03103
272 -2.5958 2.05857
273 -2.5473 2.07091
274 -2.5368 2.06983
275 -2.4978 2.04410
276 -2.4789 2.01484
277 -2.4556 1.95902
278 -2.4428 1.91789
279 -2.4042 1.74522
280 -2.3933 1.68262
281 2.6873 -0.00000
282 3.1148 0.00000
283 3.6572 0.00000
284 4.0524 0.00000
285 4.3715 0.00000
286 4.3929 0.00000
287 4.5172 0.00000
288 4.5883 0.00000
289 4.6726 0.00000
290 4.8332 0.00000
291 4.9631 0.00000
292 5.0576 0.00000
293 5.1051 0.00000
294 5.2860 0.00000
295 5.2990 0.00000
296 5.3753 0.00000
297 5.3944 0.00000
298 5.4409 0.00000
299 5.5371 0.00000
300 5.5597 0.00000
301 5.5779 0.00000
302 5.6988 0.00000
303 5.7814 0.00000
304 5.8287 0.00000
305 5.8701 0.00000
306 5.9505 0.00000
307 6.0161 0.00000
308 6.1125 0.00000
309 6.1604 0.00000
310 6.2243 0.00000
311 6.2445 0.00000
312 6.2807 0.00000
313 6.3329 0.00000
314 6.3840 0.00000
315 6.4208 0.00000
316 6.4451 0.00000
317 6.4763 0.00000
318 6.5014 0.00000
319 6.5562 0.00000
320 6.5603 0.00000
321 6.6081 0.00000
322 6.6227 0.00000
323 6.6467 0.00000
324 6.7017 0.00000
325 6.7115 0.00000
326 6.7575 0.00000
327 6.7945 0.00000
328 6.8092 0.00000
329 6.8650 0.00000
330 6.8860 0.00000
331 6.9225 0.00000
332 6.9348 0.00000
333 6.9533 0.00000
334 7.0037 0.00000
335 7.0270 0.00000
336 7.0609 0.00000
337 7.1012 0.00000
338 7.1100 0.00000
339 7.1510 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1756 2.00000
2 -21.7166 2.00000
3 -21.5826 2.00000
4 -21.5265 2.00000
5 -21.4524 2.00000
6 -21.4349 2.00000
7 -21.4060 2.00000
8 -21.3420 2.00000
9 -21.2739 2.00000
10 -21.2547 2.00000
11 -21.2299 2.00000
12 -21.1890 2.00000
13 -21.1522 2.00000
14 -21.1343 2.00000
15 -21.1242 2.00000
16 -21.1169 2.00000
17 -21.0301 2.00000
18 -20.9904 2.00000
19 -20.7942 2.00000
20 -20.7689 2.00000
21 -20.7359 2.00000
22 -20.7236 2.00000
23 -20.6651 2.00000
24 -20.6195 2.00000
25 -20.5025 2.00000
26 -20.4797 2.00000
27 -20.4488 2.00000
28 -20.4291 2.00000
29 -20.4226 2.00000
30 -20.3707 2.00000
31 -20.2571 2.00000
32 -20.2366 2.00000
33 -20.2098 2.00000
34 -20.1729 2.00000
35 -20.1535 2.00000
36 -20.1495 2.00000
37 -20.1054 2.00000
38 -20.0515 2.00000
39 -20.0273 2.00000
40 -20.0169 2.00000
41 -19.9654 2.00000
42 -19.9355 2.00000
43 -19.9039 2.00000
44 -19.8796 2.00000
45 -19.8736 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57511.49575 57546.42510-68973.25939 6.09372 296.74432 -172.95095
Hartree 67629.62098 67301.16371-56835.60255 27.61167 289.37294 -60.79274
E(xc) -2611.16614 -2609.27102 -2610.83282 0.82595 -0.14186 -0.40662
Local ************************117918.81321 -9.51011 -589.11678 191.78696
n-local -802.83789 -794.59574 -778.61485 -9.12402 -0.69297 -3.47813
augment 337.15857 330.99060 328.69780 -0.37929 0.35402 2.96476
Kinetic 10562.04627 10463.31461 10425.13980 -7.77997 4.27001 44.67846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5148074 -25.1257757 -42.0616217 7.7379497 0.7896854 1.8017347
in kB -11.1744103 -18.0966298 -30.2945312 5.5731936 0.5687643 1.2976844
external PRESSURE = -19.8551904 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.146E+02 0.113E+03 -.341E+03 0.445E+01 -.128E+03 0.322E+03 0.101E+02 0.150E+02 0.190E+02 -.550E-04 -.154E-03 0.594E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.268E-03 -.259E-03 -.690E-04
-.778E+02 -.453E+02 0.116E+03 0.959E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.380E-03 -.225E-03 0.454E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.234E-03 -.360E-03 0.194E-03
-.660E+02 -.106E+03 -.486E+03 0.749E+02 0.130E+03 0.480E+03 -.895E+01 -.243E+02 0.555E+01 -.324E-03 -.206E-03 0.776E-03
-.719E-01 0.700E+02 0.696E+03 0.491E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.417E-03 -.235E-03 -.287E-03
0.793E+01 0.618E+02 -.125E+03 -.121E+02 -.775E+02 0.111E+03 0.535E+01 0.154E+02 0.122E+02 -.407E-03 -.164E-03 0.746E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.583E-03 -.305E-03 -.873E-04
-.513E+01 -.146E+03 -.322E+03 -.218E+01 0.167E+03 0.336E+03 0.731E+01 -.211E+02 -.139E+02 0.564E-04 -.115E-03 0.493E-03
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.690E-03 0.465E-04 0.635E-03
0.183E+02 0.215E+03 -.898E+03 -.249E+02 -.238E+03 0.914E+03 0.642E+01 0.230E+02 -.153E+02 0.152E-03 -.147E-04 0.516E-03
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.894E+01 -.179E-03 -.725E-04 0.185E-03
0.774E+02 0.125E+03 -.992E+03 -.895E+02 -.129E+03 0.102E+04 0.121E+02 0.355E+01 -.291E+02 0.227E-03 0.142E-04 0.684E-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 -.271E-03 -.284E-03 0.534E-03
0.447E+02 -.576E+02 -.112E+03 -.559E+02 0.698E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.840E-05 -.357E-04 0.467E-03
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.336E-03 0.215E-03 0.928E-04
0.892E+00 0.400E+01 -.491E+03 -.846E+00 -.188E+02 0.480E+03 -.957E-01 0.148E+02 0.107E+02 -.273E-03 0.130E-03 0.664E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.304E-03 0.475E-03 0.479E-04
-.606E+02 -.365E+02 0.810E+02 0.757E+02 0.485E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.413E-03 0.366E-03 0.591E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.287E-03 0.218E-03 0.163E-03
-.106E+03 0.607E+02 -.646E+03 0.125E+03 -.687E+02 0.654E+03 -.184E+02 0.803E+01 -.770E+01 -.337E-03 0.953E-04 0.582E-03
0.443E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.339E-03 0.118E-03 -.292E-03
0.468E+02 0.630E+02 -.181E+03 -.607E+02 -.763E+02 0.165E+03 0.130E+02 0.136E+02 0.175E+02 -.441E-03 0.243E-03 0.692E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.674E-03 0.325E-03 -.114E-03
0.265E+02 0.160E+02 -.389E+03 -.369E+02 -.959E+01 0.401E+03 0.103E+02 -.641E+01 -.122E+02 0.894E-05 0.155E-03 0.542E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.622E-03 -.343E-04 0.650E-03
0.672E+02 -.113E+03 -.646E+03 -.860E+02 0.114E+03 0.626E+03 0.188E+02 -.959E+00 0.196E+02 0.246E-03 0.111E-04 0.737E-03
-.234E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.325E-03 0.220E-03 0.196E-03
0.376E+02 -.134E+03 -.840E+03 -.892E+01 0.118E+03 0.837E+03 -.287E+02 0.164E+02 0.224E+01 0.213E-03 -.372E-04 0.678E-03
0.708E+02 0.948E+02 -.914E+03 -.799E+02 -.977E+02 0.927E+03 0.923E+01 0.294E+01 -.127E+02 0.337E-03 -.708E-04 0.680E-03
0.619E+01 -.133E+02 -.500E+03 -.266E+02 0.387E+02 0.493E+03 0.205E+02 -.255E+02 0.766E+01 0.425E-03 -.191E-03 0.648E-03
-.855E+02 -.171E+03 -.943E+03 0.114E+03 0.165E+03 0.969E+03 -.286E+02 0.600E+01 -.261E+02 -.194E-03 -.323E-04 0.172E-03
-.109E+03 0.636E+01 -.922E+03 0.131E+03 0.247E+02 0.932E+03 -.223E+02 -.310E+02 -.105E+02 -.281E-03 -.892E-04 0.938E-03
0.826E+02 -.148E+03 -.686E+03 -.950E+02 0.171E+03 0.659E+03 0.123E+02 -.225E+02 0.269E+02 -.115E-04 -.962E-04 0.790E-03
-.108E+03 0.102E+03 -.914E+03 0.102E+03 -.137E+03 0.930E+03 0.541E+01 0.348E+02 -.155E+02 0.163E-03 -.252E-03 -.592E-04
0.152E+03 -.133E+03 -.859E+03 -.183E+03 0.151E+03 0.842E+03 0.309E+02 -.180E+02 0.166E+02 -.725E-04 -.393E-03 -.168E-03
-.122E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.861E-04 0.104E-03 -.845E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.255E-04 -.820E-04 -.568E-05
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.506E-04 -.130E-04 -.352E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.429E-06 0.507E-04 -.509E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.851E-04 -.996E-04 -.235E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.198E-05 -.719E-04 -.607E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.667E-04 -.259E-04 0.494E-04
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.742E-05 0.929E-04 -.470E-04
-.287E+02 0.415E+02 -.293E+02 0.339E+02 -.448E+02 0.249E+02 -.529E+01 0.340E+01 0.443E+01 0.573E-04 -.422E-04 0.566E-04
0.459E+02 0.546E+02 -.943E+02 -.518E+02 -.593E+02 0.908E+02 0.579E+01 0.467E+01 0.342E+01 -.292E-04 0.457E-04 0.114E-03
0.491E+02 -.749E+02 -.145E+03 -.541E+02 0.813E+02 0.144E+03 0.507E+01 -.643E+01 0.613E+00 0.427E-04 -.496E-04 0.300E-04
-.254E+02 0.748E+02 -.160E+03 0.278E+02 -.826E+02 0.160E+03 -.230E+01 0.779E+01 -.326E+00 -.458E-04 0.446E-04 0.144E-03
0.263E+02 -.523E+01 -.196E+03 -.306E+02 0.276E+01 0.203E+03 0.426E+01 0.247E+01 -.653E+01 -.190E-05 -.180E-04 0.907E-04
-.773E+02 -.529E+02 -.157E+03 0.836E+02 0.582E+02 0.158E+03 -.627E+01 -.534E+01 -.795E+00 -.151E-03 -.212E-03 -.402E-04
-.855E+01 -.921E+01 -.196E+03 0.110E+02 0.869E+01 0.204E+03 -.241E+01 0.463E+00 -.783E+01 -.708E-05 -.744E-04 -.199E-03
0.440E+02 -.712E+02 -.204E+03 -.464E+02 0.754E+02 0.211E+03 0.244E+01 -.433E+01 -.675E+01 0.660E-04 -.103E-03 -.528E-05
-----------------------------------------------------------------------------------------------
-.954E+02 -.811E+02 0.515E+02 -.441E-12 0.426E-13 -.375E-11 0.955E+02 0.811E+02 -.515E+02 0.885E-03 -.138E-02 0.297E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.029387 0.053029 0.011233
3.58959 1.21708 7.20073 -0.059874 -0.048436 0.028686
2.95918 0.87389 14.27663 0.097151 0.030411 0.098469
0.92656 3.88259 3.51145 -0.025003 -0.001779 0.086423
0.85831 3.73111 10.84176 -0.141807 0.313070 -0.584832
3.37277 3.62283 5.36114 0.018860 0.009681 0.078348
3.32858 3.41992 12.59302 0.144728 0.052189 -0.223846
1.20356 6.15965 8.95365 -0.035992 -0.141689 0.104213
3.64701 6.09212 7.18926 0.034990 0.017313 0.115912
3.08693 5.81913 14.39805 0.065587 0.174141 -0.202389
1.05408 8.74028 3.43899 0.015851 0.001731 0.096223
0.80825 8.54511 10.86511 0.314199 -0.100622 -0.002314
3.45220 8.50379 5.35799 -0.002024 -0.044247 0.098722
3.31563 8.20175 12.62344 0.096154 -0.150693 -0.116012
6.03615 1.69686 9.06506 0.063019 -0.079496 -0.219301
8.42030 0.97298 7.22532 0.069966 0.001895 0.001666
7.91007 1.19970 14.45894 -0.151424 0.046109 0.062965
5.76205 3.60490 3.48479 0.010426 0.020653 0.083652
5.79472 4.14746 10.80471 -0.228392 0.874346 -0.266649
8.20043 3.39586 5.38124 0.032900 -0.003232 0.099595
8.11300 3.44755 12.56061 0.063296 0.052417 0.037178
6.10805 6.62384 9.02796 -0.061027 -0.078947 0.122614
8.48264 5.90085 7.15209 -0.013076 0.033017 0.092297
7.91236 6.40400 15.30681 0.194220 0.167845 0.029745
5.83325 8.48218 3.46283 -0.001469 0.014170 0.090659
5.69748 9.02149 10.85720 0.365279 -0.677413 0.557854
8.29882 8.29484 5.30974 0.010493 -0.015975 0.130229
8.13885 8.34385 12.77392 -0.022701 -0.109048 0.115333
9.39165 3.78079 15.24411 -0.016780 0.157082 -0.059986
5.27496 2.17101 15.29485 0.055197 -0.216569 -0.199249
5.92217 4.82958 16.88271 0.126377 -0.166587 0.047323
0.64439 0.17696 2.42622 -0.011092 -0.009072 -0.033871
0.74100 0.30869 10.27768 -0.114726 -0.007867 -0.053681
2.88448 2.37469 6.29324 -0.005785 0.041748 -0.022847
2.97349 1.85140 12.96017 -0.077454 -0.166168 -0.010019
1.45151 2.64674 2.52576 0.005948 0.006890 -0.042920
1.46876 2.72366 9.72716 -0.029986 -0.088324 -0.030124
4.02164 4.79926 6.28100 0.008404 -0.111905 -0.062655
3.45598 4.30985 13.95144 -0.060953 -0.045322 -0.013510
4.47974 3.03892 4.31776 0.057189 -0.021785 -0.053255
4.31661 3.68215 11.26569 -0.555141 -0.653672 1.387018
2.11706 4.27240 4.55941 -0.073470 0.018614 -0.056909
1.87805 3.96135 12.05086 -0.029457 0.000129 0.006108
2.55190 0.71329 8.35220 0.034622 -0.001077 -0.024194
1.47099 0.72094 14.92465 -0.030330 0.027879 0.022189
0.08341 1.43866 7.87971 -0.020670 0.023092 -0.034744
8.73056 2.25976 15.41919 0.002988 -0.100265 0.012047
0.44175 5.09899 2.57529 0.004539 -0.002290 -0.020260
0.63773 5.16482 10.10864 -0.229910 0.110127 -0.327369
2.95125 7.26048 6.28911 -0.024866 0.085082 -0.071455
3.65203 6.71674 13.14675 -0.147950 -0.107086 0.011718
1.56248 7.45987 2.50371 0.002007 -0.013370 -0.035299
1.35048 7.61258 9.66019 -0.039697 0.094647 0.053856
4.05657 9.69745 6.29069 0.016566 -0.063325 -0.045161
3.63542 9.20475 13.85857 0.010345 0.137937 0.095113
4.59099 7.91576 4.35308 0.063303 0.008164 -0.046668
4.23281 8.50859 11.33557 0.383942 0.247506 -0.456768
2.22236 9.13945 4.50719 -0.070655 0.020847 -0.058943
1.77036 8.44334 12.18004 -0.197514 0.087776 -0.100420
2.64685 5.65476 8.40204 0.018967 0.022197 -0.054933
0.22681 6.28753 7.66557 0.006091 0.044151 -0.053328
9.01728 5.27068 15.89182 0.005531 0.141115 0.001293
5.38392 9.65427 2.45359 0.028380 -0.018916 -0.030238
5.55520 0.81078 10.34841 0.087666 -0.051376 0.252090
7.91224 1.92803 6.01403 -0.023897 0.064963 -0.030151
7.61505 1.95590 13.02875 -0.007769 -0.007093 0.017981
6.28554 2.33641 2.54176 -0.006862 -0.006286 -0.034793
6.36658 3.19261 9.61539 0.067895 -0.052901 0.192994
8.51294 4.36385 6.64820 -0.006138 -0.108653 -0.089987
8.93130 4.18922 13.73123 -0.024090 -0.045116 -0.015501
9.44878 3.23774 4.36018 0.093883 -0.016773 -0.078467
9.16950 3.21020 11.41731 1.154057 -0.305045 -1.794157
6.92645 3.97821 4.56292 -0.071885 0.021703 -0.052718
6.82757 4.26010 12.05856 -0.002457 0.016262 -0.015913
7.34095 0.97883 8.43504 -0.098970 0.030297 0.065713
6.49876 1.01060 15.29177 -0.141245 0.135754 0.003628
4.89956 1.84076 7.92183 0.038075 0.013948 0.051932
3.83605 1.44941 15.54095 -0.005634 0.046694 -0.095066
5.34721 4.79373 2.48188 0.013771 0.009156 -0.048890
5.67529 5.67096 10.26805 -0.176492 0.032739 -0.322470
7.99725 6.80777 5.89551 -0.018664 0.075295 -0.070450
8.03590 6.99905 13.74787 -0.050939 0.023423 0.126549
6.32564 7.19929 2.52386 0.009296 0.001153 -0.032061
6.26555 8.12359 9.63228 -0.010427 0.122857 -0.052811
8.61515 9.23336 6.60173 0.005503 -0.075396 -0.063739
8.60486 9.53678 13.91983 -0.007294 -0.014221 0.002235
9.54610 8.16156 4.28925 0.094722 -0.005435 -0.075227
9.07397 8.10290 11.39116 -0.876930 0.248600 1.924092
7.02883 8.89158 4.49465 -0.086615 0.052690 -0.078642
6.70376 8.84832 12.17111 -0.054500 0.040873 -0.048342
7.51065 6.08997 8.43386 0.004361 -0.015501 -0.032656
6.48482 5.65645 15.56708 0.029781 -0.002893 -0.044574
5.01577 6.66898 7.83504 -0.033623 0.015996 -0.084612
3.91565 5.99910 15.78069 -0.030696 0.093648 0.105054
5.38398 3.36893 16.36148 0.128489 0.083444 0.158058
5.28463 2.69444 13.72122 0.060129 -0.077082 0.140557
8.11143 7.62720 16.39427 -0.013391 0.000245 -0.112932
1.17413 3.56866 15.75144 0.027059 0.054623 -0.006675
1.54985 6.32498 14.60418 -0.141273 0.029692 -0.076305
7.16887 4.40054 17.90302 0.085742 0.029292 -0.098552
4.91504 5.65248 17.91499 0.055002 -0.058867 0.280914
0.95210 1.12076 2.52247 -0.001263 -0.004121 0.005264
1.89314 2.93082 1.70904 0.006424 -0.012091 0.018932
0.88183 5.99330 2.57623 -0.000975 -0.008125 0.010706
1.99364 7.70856 1.66965 0.000729 -0.009643 0.034413
5.71907 0.84666 2.54068 0.000744 -0.013358 -0.012472
6.66177 2.60193 1.68657 0.001310 -0.006325 0.023716
5.72170 5.71592 2.54705 0.005129 -0.006712 0.008052
6.71525 7.45201 1.67072 0.007414 -0.012596 0.030620
5.97538 2.24466 13.17778 -0.103326 0.069055 0.083652
0.79468 0.16439 14.49362 -0.063074 -0.041567 -0.024180
7.49803 8.37785 16.29424 0.087244 -0.037026 0.057822
1.43029 2.62330 15.77684 0.020294 -0.007820 0.006214
1.06364 6.01398 15.39033 -0.039912 0.000077 0.008154
7.88906 5.04896 17.98231 0.051599 -0.066561 -0.014931
5.22384 5.58234 18.83712 0.024264 -0.052500 -0.132919
3.60355 6.51373 16.54272 0.018864 -0.083219 -0.133676
-----------------------------------------------------------------------------------
total drift: 0.054133 -0.024107 0.078768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4654643180 eV
energy without entropy= -846.6148459090 energy(sigma->0) = -846.51525818
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.510 2.138
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.628 1.004 0.532 2.164
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 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 0.929 0.454 1.999
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.623 0.957 0.475 2.056
30 0.623 0.964 0.485 2.071
31 0.616 0.936 0.460 2.012
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 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.964 0.006 4.206
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 2.989 0.006 4.235
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 2.988 0.007 4.236
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
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 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.948 0.006 4.195
77 1.231 3.006 0.005 4.241
78 1.243 2.971 0.007 4.221
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 2.959 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 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.200
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 2.973 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.240 2.986 0.010 4.236
95 1.228 3.000 0.004 4.232
96 1.247 2.973 0.010 4.230
97 1.245 2.949 0.011 4.204
98 1.246 2.957 0.011 4.214
99 1.243 2.964 0.010 4.218
100 1.245 2.947 0.011 4.204
101 1.248 2.944 0.011 4.204
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 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.160
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.13 239.28 16.10 363.52
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1020.999
User time (sec): 832.015
System time (sec): 188.984
Elapsed time (sec): 1021.582
Maximum memory used (kb): 944564.
Average memory used (kb): N/A
Minor page faults: 325938
Major page faults: 0
Voluntary context switches: 24736