iterations/neb0_image08_iter39_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 08:35:33
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 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.598 0.614- 39 1.62 51 1.63 99 1.63 94 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 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 0.813 0.657 0.653- 92 1.64 97 1.65 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
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 1.63 70 1.63 62 1.67 47 1.67
30 0.542 0.222 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.607 0.496 0.721- 95 1.64 101 1.66 92 1.66 100 1.68
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 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 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 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.561- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.201 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 0.916 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 0.103 0.653- 17 1.65 30 1.68
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 0.884 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 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.581 0.664- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.674- 117 0.95 10 1.64
95 0.552 0.346 0.698- 30 1.62 31 1.64
96 0.543 0.276 0.586- 110 0.98 30 1.65
97 0.832 0.782 0.700- 112 0.97 24 1.65
98 0.121 0.366 0.672- 113 0.98 29 1.63
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.451 0.764- 115 0.97 31 1.68
101 0.505 0.580 0.765- 116 0.96 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.230 0.562- 96 0.98
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 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 0.535 0.573 0.804- 101 0.96
117 0.370 0.669 0.706- 94 0.95
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
0.303927530 0.089923690 0.609488520
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341897060 0.351357580 0.537596590
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.317112090 0.597583520 0.614310420
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340284650 0.840968820 0.538938800
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811717440 0.123036340 0.617111150
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832701300 0.353752850 0.536200210
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812807130 0.657215350 0.653118590
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835426560 0.855638280 0.545357320
0.963900930 0.388316070 0.650681880
0.541693470 0.221854580 0.652615030
0.607033460 0.495660700 0.720688060
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305217710 0.189760400 0.553301030
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354977040 0.442345970 0.595770250
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192773360 0.406535690 0.514411440
0.261885800 0.073200270 0.356510000
0.151298380 0.073912380 0.636953810
0.008559350 0.147641230 0.336342060
0.895766940 0.231762340 0.658124410
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375066530 0.689173750 0.561495450
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373014870 0.944660770 0.591648000
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181506040 0.866483320 0.519783420
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925095020 0.541019310 0.678204650
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781657450 0.200586560 0.556129470
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916465420 0.429872450 0.586127450
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700685380 0.437207320 0.514730010
0.753356380 0.100451130 0.360046030
0.666871560 0.103447780 0.652600330
0.502812360 0.188906410 0.338139770
0.393837100 0.148603530 0.663250870
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824914740 0.718368710 0.586775470
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883600000 0.978741290 0.594033940
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688115630 0.908108910 0.519558280
0.770772090 0.624976230 0.359995680
0.665333480 0.580573670 0.664114500
0.514737690 0.684396840 0.334435130
0.401918550 0.616355960 0.674374910
0.552403950 0.345647310 0.698333070
0.542559620 0.276159260 0.585725010
0.831842880 0.782236420 0.699694070
0.120739950 0.366114050 0.672377850
0.159224930 0.649147640 0.623413770
0.735764030 0.451307540 0.764359650
0.504950240 0.580408130 0.765093390
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
0.613255410 0.230419800 0.562499410
0.081585240 0.016913890 0.618671940
0.769425270 0.859602650 0.695426790
0.146866100 0.268828880 0.673425160
0.109169140 0.617051690 0.656932570
0.809576970 0.517758410 0.767596820
0.535490430 0.573137340 0.803823130
0.369957770 0.668807200 0.706042970
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
0.30392753 0.08992369 0.60948852
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34189706 0.35135758 0.53759659
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31711209 0.59758352 0.61431042
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34028465 0.84096882 0.53893880
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81171744 0.12303634 0.61711115
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83270130 0.35375285 0.53620021
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81280713 0.65721535 0.65311859
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83542656 0.85563828 0.54535732
0.96390093 0.38831607 0.65068188
0.54169347 0.22185458 0.65261503
0.60703346 0.49566070 0.72068806
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30521771 0.18976040 0.55330103
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35497704 0.44234597 0.59577025
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19277336 0.40653569 0.51441144
0.26188580 0.07320027 0.35651000
0.15129838 0.07391238 0.63695381
0.00855935 0.14764123 0.33634206
0.89576694 0.23176234 0.65812441
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37506653 0.68917375 0.56149545
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37301487 0.94466077 0.59164800
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18150604 0.86648332 0.51978342
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92509502 0.54101931 0.67820465
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78165745 0.20058656 0.55612947
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91646542 0.42987245 0.58612745
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70068538 0.43720732 0.51473001
0.75335638 0.10045113 0.36004603
0.66687156 0.10344778 0.65260033
0.50281236 0.18890641 0.33813977
0.39383710 0.14860353 0.66325087
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82491474 0.71836871 0.58677547
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88360000 0.97874129 0.59403394
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68811563 0.90810891 0.51955828
0.77077209 0.62497623 0.35999568
0.66533348 0.58057367 0.66411450
0.51473769 0.68439684 0.33443513
0.40191855 0.61635596 0.67437491
0.55240395 0.34564731 0.69833307
0.54255962 0.27615926 0.58572501
0.83184288 0.78223642 0.69969407
0.12073995 0.36611405 0.67237785
0.15922493 0.64914764 0.62341377
0.73576403 0.45130754 0.76435965
0.50495024 0.58040813 0.76509339
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
0.61325541 0.23041980 0.56249941
0.08158524 0.01691389 0.61867194
0.76942527 0.85960265 0.69542679
0.14686610 0.26882888 0.67342516
0.10916914 0.61705169 0.65693257
0.80957697 0.51775841 0.76759682
0.53549043 0.57313734 0.80382313
0.36995777 0.66880720 0.70604297
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96156711 0.87624521 14.27890201
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33155436 3.42374069 12.59464088
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.09004168 5.82304505 14.39186794
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31584252 8.19466929 12.62608575
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90963448 1.19890547 14.45748255
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11410793 3.44708097 12.56192694
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92025277 6.40411668 15.30105333
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14066374 8.33761320 12.77645678
9.39255911 3.78387605 15.24396687
5.27843451 2.16182202 15.28925609
5.91512828 4.82987647 16.88404925
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97413904 1.84908606 12.96255947
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45900987 4.31036068 13.95751477
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87844531 3.96141385 12.05146660
2.55189904 0.71328685 8.35220220
1.47429983 0.72022588 14.92235004
0.08340505 1.43866339 7.87971415
8.72863971 2.25836640 15.41832808
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65476829 6.71552956 13.15453572
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63477626 9.20507683 13.86094002
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76865294 8.44329074 12.17731963
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01442191 5.27186528 15.88876151
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61672032 1.95457963 13.02882326
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93033232 4.18881471 13.73160634
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82770256 4.26028803 12.05892996
7.34094564 0.97882796 8.43504318
6.49820988 1.00802827 15.28891170
4.89956454 1.84076451 7.92183033
3.83767473 1.44804035 15.53842914
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03823320 7.00001459 13.74678794
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.61008115 9.53716833 13.91683706
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70521890 8.84890381 12.17204513
7.51064989 6.08996838 8.43386359
6.48322234 5.65729562 15.55866199
5.01576877 6.66898182 7.83503921
3.91642297 6.00596971 15.79903959
5.38280086 3.36809800 16.36032370
5.28687456 2.69098420 13.72217810
8.10574321 7.62236199 16.39220877
1.17652871 3.56753246 15.75225311
1.55153867 6.32550233 14.60513831
7.16952015 4.39768509 17.90717329
4.92039672 5.65568255 17.92436311
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
5.97575696 2.24528427 13.17805618
0.79499269 0.16481436 14.49404824
7.49752605 8.37624329 16.29223630
1.43111028 2.61955463 15.77678915
1.06377903 6.01274912 15.39040603
7.88877706 5.04520363 17.98301267
5.21799011 5.58483364 18.83171107
3.60498690 6.51707138 16.54094877
--------------------------------------------------------------------------------------------------------
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) : 0.4236944E+04 (-0.2386342E+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 = 46073.10217342
-Hartree energ DENC = -76178.81070587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98631201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00109065
eigenvalues EBANDS = -1930.39271317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.94389215 eV
energy without entropy = 4236.94498279 energy(sigma->0) = 4236.94425570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4665260E+04 (-0.4566348E+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 = 46073.10217342
-Hartree energ DENC = -76178.81070587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98631201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00918105
eigenvalues EBANDS = -6595.66329350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.31641650 eV
energy without entropy = -428.32559754 energy(sigma->0) = -428.31947685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145775E+03 (-0.5123912E+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 = 46073.10217342
-Hartree energ DENC = -76178.81070587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98631201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13433888
eigenvalues EBANDS = -7110.36597872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.89394388 eV
energy without entropy = -943.02828276 energy(sigma->0) = -942.93872351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225070E+02 (-0.1220558E+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 = 46073.10217342
-Hartree energ DENC = -76178.81070587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98631201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14148648
eigenvalues EBANDS = -7122.62382192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.14463949 eV
energy without entropy = -955.28612596 energy(sigma->0) = -955.19180165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4032670E+00 (-0.4027500E+00)
number of electron 560.0000532 magnetization
augmentation part 51.8959155 magnetization
Broyden mixing:
rms(total) = 0.81237E+01 rms(broyden)= 0.81181E+01
rms(prec ) = 0.84364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -76178.81070587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98631201
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14014740
eigenvalues EBANDS = -7123.02574990
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54790653 eV
energy without entropy = -955.68805393 energy(sigma->0) = -955.59462233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1080172E+03 (-0.4712700E+02)
number of electron 560.0000444 magnetization
augmentation part 42.2558073 magnetization
Broyden mixing:
rms(total) = 0.37644E+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= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -77505.65698269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85088671
PAW double counting = 45880.48513133 -45483.86003861
entropy T*S EENTRO = 0.09145088
eigenvalues EBANDS = -5748.26046902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.53067699 eV
energy without entropy = -847.62212787 energy(sigma->0) = -847.56116062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.6404251E+00 (-0.1475801E+01)
number of electron 560.0000442 magnetization
augmentation part 41.5692183 magnetization
Broyden mixing:
rms(total) = 0.14808E+01 rms(broyden)= 0.14805E+01
rms(prec ) = 0.15095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2513 1.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -77724.14870622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99314494
PAW double counting = 65448.64244778 -65051.69985405
entropy T*S EENTRO = 0.12244100
eigenvalues EBANDS = -5540.61906974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89025187 eV
energy without entropy = -847.01269287 energy(sigma->0) = -846.93106554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3104187E+00 (-0.1449994E+00)
number of electron 560.0000447 magnetization
augmentation part 41.7636972 magnetization
Broyden mixing:
rms(total) = 0.61081E+00 rms(broyden)= 0.61070E+00
rms(prec ) = 0.63196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
1.0741 1.0741 2.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -77825.04255056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.10869433
PAW double counting = 75915.23891769 -75518.30484166
entropy T*S EENTRO = 0.08141310
eigenvalues EBANDS = -5443.48081047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57983314 eV
energy without entropy = -846.66124624 energy(sigma->0) = -846.60697084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) : 0.8324946E-02 (-0.8815475E-01)
number of electron 560.0000443 magnetization
augmentation part 41.7373833 magnetization
Broyden mixing:
rms(total) = 0.18650E+00 rms(broyden)= 0.18612E+00
rms(prec ) = 0.20488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
2.4666 1.1093 1.1093 0.6889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -77944.49125508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97324563
PAW double counting = 82575.91606293 -82179.46129845
entropy T*S EENTRO = 0.06310498
eigenvalues EBANDS = -5328.39071261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57150820 eV
energy without entropy = -846.63461317 energy(sigma->0) = -846.59254319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.7384012E-01 (-0.2551729E-01)
number of electron 560.0000445 magnetization
augmentation part 41.6977001 magnetization
Broyden mixing:
rms(total) = 0.13360E+00 rms(broyden)= 0.13346E+00
rms(prec ) = 0.15195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.5059 1.1421 1.1421 0.7471 0.7471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -77976.04319037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04048791
PAW double counting = 83216.08242083 -82819.71208669
entropy T*S EENTRO = 0.09020315
eigenvalues EBANDS = -5297.77484732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49766807 eV
energy without entropy = -846.58787123 energy(sigma->0) = -846.52773579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.2549388E-01 (-0.1481337E-01)
number of electron 560.0000443 magnetization
augmentation part 41.6840640 magnetization
Broyden mixing:
rms(total) = 0.14662E+00 rms(broyden)= 0.14589E+00
rms(prec ) = 0.16396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
2.5536 1.1509 1.1509 0.7357 0.7357 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -77992.38416177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29026833
PAW double counting = 83059.62118704 -82663.22006473
entropy T*S EENTRO = 0.12294558
eigenvalues EBANDS = -5281.72169305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47217419 eV
energy without entropy = -846.59511978 energy(sigma->0) = -846.51315606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.1542321E-01 (-0.5216854E-02)
number of electron 560.0000444 magnetization
augmentation part 41.6831430 magnetization
Broyden mixing:
rms(total) = 0.11053E+00 rms(broyden)= 0.10976E+00
rms(prec ) = 0.13945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
2.5556 1.2469 1.1047 0.8429 0.8429 0.4104 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -77995.47894892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45352035
PAW double counting = 83114.18126587 -82717.76821330
entropy T*S EENTRO = 0.12978932
eigenvalues EBANDS = -5278.79350871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45675098 eV
energy without entropy = -846.58654030 energy(sigma->0) = -846.50001409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1623551E-01 (-0.5655118E-02)
number of electron 560.0000445 magnetization
augmentation part 41.6826639 magnetization
Broyden mixing:
rms(total) = 0.67748E-01 rms(broyden)= 0.67400E-01
rms(prec ) = 0.80346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
2.5559 1.6368 1.0214 0.9046 0.7549 0.7549 0.3606 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78000.39256087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48998958
PAW double counting = 83008.02830025 -82611.59553349
entropy T*S EENTRO = 0.13084155
eigenvalues EBANDS = -5273.92089688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44051547 eV
energy without entropy = -846.57135701 energy(sigma->0) = -846.48412931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5175421E-02 (-0.3743474E-02)
number of electron 560.0000444 magnetization
augmentation part 41.6744309 magnetization
Broyden mixing:
rms(total) = 0.49498E-01 rms(broyden)= 0.48948E-01
rms(prec ) = 0.60506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.5270 2.2696 1.0293 1.0293 0.8069 0.7645 0.7645 0.2827 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78017.94624116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66046590
PAW double counting = 82685.62264058 -82289.14376483
entropy T*S EENTRO = 0.13844122
eigenvalues EBANDS = -5256.58622616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43534004 eV
energy without entropy = -846.57378126 energy(sigma->0) = -846.48148712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.1216919E-02 (-0.1697283E-02)
number of electron 560.0000446 magnetization
augmentation part 41.6760658 magnetization
Broyden mixing:
rms(total) = 0.72309E-01 rms(broyden)= 0.72057E-01
rms(prec ) = 0.88079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
2.5320 2.2914 1.0338 1.0338 0.8815 0.8815 0.6896 0.5144 0.2850 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78033.53305667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74948240
PAW double counting = 82412.37501153 -82015.83354344
entropy T*S EENTRO = 0.13964399
eigenvalues EBANDS = -5241.15100535
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43412313 eV
energy without entropy = -846.57376712 energy(sigma->0) = -846.48067112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) : 0.4149000E-02 (-0.1691680E-02)
number of electron 560.0000444 magnetization
augmentation part 41.6763360 magnetization
Broyden mixing:
rms(total) = 0.39576E-01 rms(broyden)= 0.38998E-01
rms(prec ) = 0.47296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.5567 2.5567 1.0529 1.0529 0.8859 0.8859 0.7696 0.7696 0.3128 0.2675
0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78039.72468429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77265159
PAW double counting = 82397.80201519 -82001.25356968
entropy T*S EENTRO = 0.14471618
eigenvalues EBANDS = -5234.99044753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42997413 eV
energy without entropy = -846.57469031 energy(sigma->0) = -846.47821285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.3183970E-03 (-0.1022154E-02)
number of electron 560.0000445 magnetization
augmentation part 41.6775661 magnetization
Broyden mixing:
rms(total) = 0.28122E-01 rms(broyden)= 0.28014E-01
rms(prec ) = 0.38017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.7427 2.5427 1.0943 1.0943 0.9509 0.9509 0.7353 0.7353 0.7509 0.2781
0.2781 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78048.52552717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81482441
PAW double counting = 82329.37284327 -81932.80384328
entropy T*S EENTRO = 0.14367793
eigenvalues EBANDS = -5226.25161208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43029252 eV
energy without entropy = -846.57397045 energy(sigma->0) = -846.47818517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.7920799E-03 (-0.3601264E-03)
number of electron 560.0000445 magnetization
augmentation part 41.6785444 magnetization
Broyden mixing:
rms(total) = 0.28384E-01 rms(broyden)= 0.28327E-01
rms(prec ) = 0.34548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
2.8106 2.5580 1.1440 1.1440 1.0435 1.0435 0.8110 0.8110 0.6852 0.4867
0.2763 0.2763 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78056.25310883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84438447
PAW double counting = 82323.76716828 -81927.18787174
entropy T*S EENTRO = 0.14442883
eigenvalues EBANDS = -5218.56543002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43108460 eV
energy without entropy = -846.57551343 energy(sigma->0) = -846.47922755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1345666E-02 (-0.3090896E-03)
number of electron 560.0000445 magnetization
augmentation part 41.6786487 magnetization
Broyden mixing:
rms(total) = 0.10335E-01 rms(broyden)= 0.10137E-01
rms(prec ) = 0.13671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
3.0658 2.5714 1.6294 1.0987 1.0987 1.0922 0.8417 0.8417 0.9064 0.5774
0.5774 0.2760 0.2760 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78062.78211500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86486024
PAW double counting = 82346.90334581 -81950.32281712
entropy T*S EENTRO = 0.14609775
eigenvalues EBANDS = -5212.06114636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43243027 eV
energy without entropy = -846.57852802 energy(sigma->0) = -846.48112952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3660773E-02 (-0.1161657E-03)
number of electron 560.0000444 magnetization
augmentation part 41.6781558 magnetization
Broyden mixing:
rms(total) = 0.67901E-02 rms(broyden)= 0.67358E-02
rms(prec ) = 0.92710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
3.8396 2.5946 2.3159 1.2048 1.2048 1.0575 1.0575 0.8289 0.8289 0.7607
0.5770 0.5770 0.3188 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78070.37677409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88930753
PAW double counting = 82371.70625984 -81975.12527105
entropy T*S EENTRO = 0.14707821
eigenvalues EBANDS = -5204.49603589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43609104 eV
energy without entropy = -846.58316925 energy(sigma->0) = -846.48511711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3378459E-02 (-0.5666299E-04)
number of electron 560.0000445 magnetization
augmentation part 41.6772283 magnetization
Broyden mixing:
rms(total) = 0.55469E-02 rms(broyden)= 0.55394E-02
rms(prec ) = 0.67484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
4.4052 2.5785 2.3672 1.2985 1.2985 0.8361 0.8361 1.0170 1.0170 0.8881
0.8881 0.5472 0.5472 0.3190 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78076.08800234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90747050
PAW double counting = 82393.58722321 -81997.00902868
entropy T*S EENTRO = 0.14733746
eigenvalues EBANDS = -5198.80381406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43946950 eV
energy without entropy = -846.58680696 energy(sigma->0) = -846.48858199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1383808E-02 (-0.2332573E-04)
number of electron 560.0000445 magnetization
augmentation part 41.6771183 magnetization
Broyden mixing:
rms(total) = 0.46971E-02 rms(broyden)= 0.46909E-02
rms(prec ) = 0.57057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
4.7784 2.6492 2.3347 1.3819 1.3819 1.0405 1.0405 0.8636 0.8636 0.8369
0.8369 0.8415 0.5479 0.5479 0.3190 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78078.43772260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91212289
PAW double counting = 82397.06123971 -82000.48296204
entropy T*S EENTRO = 0.14733364
eigenvalues EBANDS = -5196.46020932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44085331 eV
energy without entropy = -846.58818695 energy(sigma->0) = -846.48996452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.7927067E-03 (-0.7345816E-05)
number of electron 560.0000445 magnetization
augmentation part 41.6770104 magnetization
Broyden mixing:
rms(total) = 0.32927E-02 rms(broyden)= 0.32844E-02
rms(prec ) = 0.39694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
5.5849 2.6773 2.5057 1.6166 1.6166 1.0658 1.0658 1.0659 1.0659 0.8388
0.8388 0.8108 0.8108 0.5435 0.5435 0.3190 0.2761 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78079.48844782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91167832
PAW double counting = 82397.18396822 -82000.60651218
entropy T*S EENTRO = 0.14732479
eigenvalues EBANDS = -5195.40900176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44164602 eV
energy without entropy = -846.58897080 energy(sigma->0) = -846.49075428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.8164107E-03 (-0.7395705E-05)
number of electron 560.0000445 magnetization
augmentation part 41.6769805 magnetization
Broyden mixing:
rms(total) = 0.14489E-02 rms(broyden)= 0.14366E-02
rms(prec ) = 0.17771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
6.1049 2.7482 2.4628 1.5756 1.5756 1.1130 1.1130 0.8400 0.8400 1.0802
1.0802 0.8614 0.8614 0.8506 0.5450 0.5450 0.2761 0.2761 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78080.69110610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91222608
PAW double counting = 82401.30822203 -82004.73170998
entropy T*S EENTRO = 0.14729655
eigenvalues EBANDS = -5194.20673542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44246243 eV
energy without entropy = -846.58975897 energy(sigma->0) = -846.49156127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2536986E-03 (-0.1979661E-05)
number of electron 560.0000445 magnetization
augmentation part 41.6769143 magnetization
Broyden mixing:
rms(total) = 0.87162E-03 rms(broyden)= 0.85885E-03
rms(prec ) = 0.10843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
6.7118 2.9431 2.5202 1.8728 1.8728 1.1266 1.1266 1.1829 1.1829 0.8411
0.8411 0.8683 0.8683 0.9011 0.7033 0.5459 0.5459 0.2761 0.2761 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78081.04316703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91232115
PAW double counting = 82400.80175373 -82004.22559622
entropy T*S EENTRO = 0.14733549
eigenvalues EBANDS = -5193.85470765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44271612 eV
energy without entropy = -846.59005162 energy(sigma->0) = -846.49182796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.2000589E-03 (-0.1333752E-05)
number of electron 560.0000445 magnetization
augmentation part 41.6768826 magnetization
Broyden mixing:
rms(total) = 0.77438E-03 rms(broyden)= 0.77097E-03
rms(prec ) = 0.89106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
7.2040 3.0290 2.4928 1.9846 1.7005 1.7005 1.1068 1.1068 1.0407 1.0407
0.8412 0.8412 0.8804 0.8804 0.7436 0.7436 0.5451 0.5451 0.2761 0.2761
0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78081.28481167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91223066
PAW double counting = 82401.87475128 -82005.29902461
entropy T*S EENTRO = 0.14731487
eigenvalues EBANDS = -5193.61272111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44291618 eV
energy without entropy = -846.59023105 energy(sigma->0) = -846.49202114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8647204E-04 (-0.5173694E-06)
number of electron 560.0000445 magnetization
augmentation part 41.6768903 magnetization
Broyden mixing:
rms(total) = 0.48878E-03 rms(broyden)= 0.48792E-03
rms(prec ) = 0.59266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
7.5563 3.2926 2.5717 2.2398 1.4557 1.4557 1.2785 1.2785 0.8408 0.8408
1.0761 1.0761 0.9857 0.9226 0.9226 0.7504 0.7504 0.5452 0.5452 0.2761
0.2761 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78081.40871420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91209160
PAW double counting = 82400.54766416 -82003.97176282
entropy T*S EENTRO = 0.14726747
eigenvalues EBANDS = -5193.48889327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44300266 eV
energy without entropy = -846.59027013 energy(sigma->0) = -846.49209181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4078355E-04 (-0.4896427E-06)
number of electron 560.0000445 magnetization
augmentation part 41.6769422 magnetization
Broyden mixing:
rms(total) = 0.32740E-03 rms(broyden)= 0.32552E-03
rms(prec ) = 0.37534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
7.8128 3.8064 2.4841 2.2475 2.2475 1.2772 1.2772 1.1502 1.1502 1.1284
0.8395 0.8395 0.9710 0.9710 0.9052 0.8256 0.8256 0.7271 0.5454 0.5454
0.2761 0.2761 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78081.43095103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91173729
PAW double counting = 82400.44941254 -82003.87338230
entropy T*S EENTRO = 0.14720366
eigenvalues EBANDS = -5193.46640801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44304344 eV
energy without entropy = -846.59024710 energy(sigma->0) = -846.49211132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1991465E-04 (-0.2391725E-06)
number of electron 560.0000445 magnetization
augmentation part 41.6769358 magnetization
Broyden mixing:
rms(total) = 0.25876E-03 rms(broyden)= 0.25732E-03
rms(prec ) = 0.30512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
7.9719 4.0987 2.7235 2.4719 1.6404 1.6404 1.6382 1.1162 1.1162 0.8403
0.8403 0.9688 0.9688 1.0998 1.0216 0.8565 0.8565 0.7303 0.7303 0.5453
0.5453 0.2761 0.2761 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78081.41488333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91171777
PAW double counting = 82400.41054464 -82003.83446923
entropy T*S EENTRO = 0.14718262
eigenvalues EBANDS = -5193.48250023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44306335 eV
energy without entropy = -846.59024598 energy(sigma->0) = -846.49212423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3789188E-05 (-0.1051885E-06)
number of electron 560.0000445 magnetization
augmentation part 41.6769358 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.10217342
-Hartree energ DENC = -78081.41023975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91174523
PAW double counting = 82400.22399182 -82003.64786201
entropy T*S EENTRO = 0.14715881
eigenvalues EBANDS = -5193.48720566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44306714 eV
energy without entropy = -846.59022595 energy(sigma->0) = -846.49212008
--------------------------------------------------------------------------------------------------------
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 -90.0965 2 -90.1102 3 -90.1051 4 -89.9151 5 -89.9707
6 -90.1026 7 -90.2869 8 -90.0417 9 -90.0636 10 -89.6848
11 -89.9147 12 -90.2389 13 -90.1005 14 -90.0649 15 -90.2237
16 -90.0695 17 -90.9791 18 -89.9186 19 -90.1870 20 -90.0700
21 -90.2622 22 -90.0163 23 -89.9946 24 -90.5403 25 -89.9197
26 -90.3460 27 -90.0810 28 -91.0846 29 -90.6282 30 -90.4597
31 -90.2459 32 -75.4687 33 -76.1045 34 -75.9841 35 -76.0158
36 -76.4624 37 -75.9376 38 -75.9781 39 -75.6829 40 -75.9828
41 -76.1039 42 -76.0038 43 -75.7311 44 -75.9706 45 -76.2496
46 -75.9432 47 -76.5162 48 -75.4511 49 -75.9339 50 -75.9387
51 -75.9587 52 -76.4495 53 -76.0537 54 -75.9961 55 -76.0997
56 -75.9902 57 -76.0925 58 -76.0000 59 -76.1774 60 -75.9361
61 -75.9044 62 -76.3732 63 -75.4575 64 -76.2709 65 -75.9449
66 -76.7273 67 -76.4943 68 -76.2068 69 -75.9436 70 -76.3910
71 -76.0020 72 -76.1957 73 -75.9956 74 -76.3402 75 -76.0153
76 -76.5158 77 -76.0647 78 -76.1791 79 -75.4550 80 -75.8854
81 -75.9251 82 -76.4209 83 -76.4997 84 -75.9964 85 -75.9732
86 -76.7353 87 -76.0117 88 -76.3435 89 -76.0078 90 -76.2344
91 -75.9485 92 -75.9221 93 -75.9628 94 -75.8129 95 -76.2313
96 -76.2558 97 -76.1146 98 -76.1720 99 -75.7369 100 -75.7514
101 -76.0582 102 -38.9482 103 -40.6927 104 -38.9616 105 -40.6724
106 -38.9303 107 -40.7180 108 -38.9483 109 -40.7253 110 -40.2237
111 -40.2488 112 -40.3772 113 -40.0224 114 -39.8788 115 -40.0649
116 -40.4709 117 -40.2171
E-fermi : -2.2999 XC(G=0): -6.1302 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2143 2.00000
2 -21.6852 2.00000
3 -21.6337 2.00000
4 -21.5260 2.00000
5 -21.4952 2.00000
6 -21.3880 2.00000
7 -21.3722 2.00000
8 -21.3408 2.00000
9 -21.3086 2.00000
10 -21.2744 2.00000
11 -21.2663 2.00000
12 -21.2485 2.00000
13 -21.1919 2.00000
14 -21.1022 2.00000
15 -21.0581 2.00000
16 -20.9700 2.00000
17 -20.9254 2.00000
18 -20.9128 2.00000
19 -20.8555 2.00000
20 -20.8155 2.00000
21 -20.7681 2.00000
22 -20.7610 2.00000
23 -20.7429 2.00000
24 -20.6918 2.00000
25 -20.5922 2.00000
26 -20.5250 2.00000
27 -20.4489 2.00000
28 -20.4082 2.00000
29 -20.3484 2.00000
30 -20.3251 2.00000
31 -20.3030 2.00000
32 -20.2733 2.00000
33 -20.2620 2.00000
34 -20.2008 2.00000
35 -20.1881 2.00000
36 -20.1116 2.00000
37 -20.1069 2.00000
38 -20.0826 2.00000
39 -20.0488 2.00000
40 -20.0257 2.00000
41 -20.0069 2.00000
42 -19.9646 2.00000
43 -19.9359 2.00000
44 -19.9014 2.00000
45 -19.8700 2.00000
46 -19.8536 2.00000
47 -19.8305 2.00000
48 -19.7989 2.00000
49 -19.7864 2.00000
50 -19.7428 2.00000
51 -19.7295 2.00000
52 -19.7212 2.00000
53 -19.7024 2.00000
54 -19.6818 2.00000
55 -19.6660 2.00000
56 -19.6621 2.00000
57 -19.6559 2.00000
58 -19.6505 2.00000
59 -19.6322 2.00000
60 -19.6321 2.00000
61 -19.6252 2.00000
62 -19.6147 2.00000
63 -19.6111 2.00000
64 -19.5975 2.00000
65 -19.5832 2.00000
66 -19.5736 2.00000
67 -19.5606 2.00000
68 -19.5458 2.00000
69 -19.5399 2.00000
70 -19.4371 2.00000
71 -11.5328 2.00000
72 -11.1056 2.00000
73 -11.0189 2.00000
74 -10.7614 2.00000
75 -10.7601 2.00000
76 -10.7236 2.00000
77 -10.7045 2.00000
78 -10.6698 2.00000
79 -10.6201 2.00000
80 -10.5179 2.00000
81 -10.3379 2.00000
82 -9.9607 2.00000
83 -9.9452 2.00000
84 -9.9063 2.00000
85 -9.7817 2.00000
86 -9.7718 2.00000
87 -9.7437 2.00000
88 -9.7071 2.00000
89 -9.6806 2.00000
90 -9.5911 2.00000
91 -9.5540 2.00000
92 -9.2769 2.00000
93 -9.0225 2.00000
94 -8.8951 2.00000
95 -8.8699 2.00000
96 -8.7907 2.00000
97 -8.7431 2.00000
98 -8.7234 2.00000
99 -8.6360 2.00000
100 -8.6218 2.00000
101 -8.5607 2.00000
102 -8.5065 2.00000
103 -8.4364 2.00000
104 -8.3233 2.00000
105 -8.2853 2.00000
106 -8.2576 2.00000
107 -8.2025 2.00000
108 -8.1244 2.00000
109 -8.0206 2.00000
110 -8.0111 2.00000
111 -8.0050 2.00000
112 -7.9811 2.00000
113 -7.9028 2.00000
114 -7.8805 2.00000
115 -7.8723 2.00000
116 -7.8282 2.00000
117 -7.8131 2.00000
118 -7.7961 2.00000
119 -7.7536 2.00000
120 -7.7176 2.00000
121 -7.6903 2.00000
122 -7.6527 2.00000
123 -7.6454 2.00000
124 -7.6024 2.00000
125 -7.5706 2.00000
126 -7.5335 2.00000
127 -7.5154 2.00000
128 -7.4719 2.00000
129 -7.4672 2.00000
130 -7.4488 2.00000
131 -7.4267 2.00000
132 -7.3952 2.00000
133 -7.3471 2.00000
134 -7.3316 2.00000
135 -7.3250 2.00000
136 -7.2456 2.00000
137 -7.2083 2.00000
138 -7.1781 2.00000
139 -6.9902 2.00000
140 -6.9132 2.00000
141 -6.7443 2.00000
142 -6.3672 2.00000
143 -6.0581 2.00000
144 -5.8197 2.00000
145 -5.7323 2.00000
146 -5.6712 2.00000
147 -5.6545 2.00000
148 -5.5715 2.00000
149 -5.5057 2.00000
150 -5.4797 2.00000
151 -5.4327 2.00000
152 -5.4081 2.00000
153 -5.3785 2.00000
154 -5.3436 2.00000
155 -5.3266 2.00000
156 -5.2865 2.00000
157 -5.2734 2.00000
158 -5.2655 2.00000
159 -5.2394 2.00000
160 -5.2150 2.00000
161 -5.2073 2.00000
162 -5.1523 2.00000
163 -5.1309 2.00000
164 -5.1239 2.00000
165 -5.1020 2.00000
166 -5.0988 2.00000
167 -5.0511 2.00000
168 -4.9932 2.00000
169 -4.9549 2.00000
170 -4.9290 2.00000
171 -4.9158 2.00000
172 -4.9011 2.00000
173 -4.8825 2.00000
174 -4.8428 2.00000
175 -4.8216 2.00000
176 -4.8164 2.00000
177 -4.7886 2.00000
178 -4.7549 2.00000
179 -4.7066 2.00000
180 -4.6920 2.00000
181 -4.6686 2.00000
182 -4.6466 2.00000
183 -4.6395 2.00000
184 -4.6234 2.00000
185 -4.5808 2.00000
186 -4.5571 2.00000
187 -4.5480 2.00000
188 -4.5379 2.00000
189 -4.5322 2.00000
190 -4.5112 2.00000
191 -4.5072 2.00000
192 -4.4553 2.00000
193 -4.4300 2.00000
194 -4.4085 2.00000
195 -4.3974 2.00000
196 -4.3908 2.00000
197 -4.3451 2.00000
198 -4.3417 2.00000
199 -4.3227 2.00000
200 -4.2780 2.00000
201 -4.2461 2.00000
202 -4.2084 2.00000
203 -4.1876 2.00000
204 -4.1598 2.00000
205 -4.1425 2.00000
206 -4.1210 2.00000
207 -4.1064 2.00000
208 -4.0908 2.00000
209 -4.0717 2.00000
210 -4.0526 2.00000
211 -4.0391 2.00000
212 -4.0235 2.00000
213 -3.9784 2.00000
214 -3.9194 2.00000
215 -3.8922 2.00000
216 -3.8667 2.00000
217 -3.8554 2.00000
218 -3.8038 2.00000
219 -3.7892 2.00000
220 -3.7674 2.00000
221 -3.7551 2.00000
222 -3.7494 2.00000
223 -3.7273 2.00000
224 -3.6863 2.00000
225 -3.6570 2.00000
226 -3.6280 2.00000
227 -3.6157 2.00000
228 -3.5996 2.00000
229 -3.5837 2.00000
230 -3.5720 2.00000
231 -3.5569 2.00000
232 -3.5539 2.00000
233 -3.5386 2.00000
234 -3.5024 2.00000
235 -3.4754 2.00000
236 -3.4364 2.00000
237 -3.4177 2.00000
238 -3.4040 2.00000
239 -3.3880 2.00000
240 -3.3641 2.00000
241 -3.3574 2.00000
242 -3.3212 2.00000
243 -3.2920 2.00000
244 -3.2772 2.00000
245 -3.2479 2.00000
246 -3.2176 2.00000
247 -3.1802 2.00000
248 -3.1715 2.00000
249 -3.1567 2.00000
250 -3.1470 2.00000
251 -3.1234 2.00000
252 -3.1175 2.00000
253 -3.0775 2.00000
254 -3.0558 2.00000
255 -3.0383 2.00000
256 -3.0049 2.00001
257 -2.9929 2.00001
258 -2.9580 2.00003
259 -2.9544 2.00004
260 -2.9420 2.00005
261 -2.9364 2.00006
262 -2.8912 2.00024
263 -2.8786 2.00033
264 -2.8489 2.00072
265 -2.8437 2.00082
266 -2.7850 2.00321
267 -2.7501 2.00654
268 -2.7303 2.00948
269 -2.6934 2.01772
270 -2.6617 2.02817
271 -2.6580 2.02960
272 -2.5993 2.05555
273 -2.5448 2.07092
274 -2.5356 2.07022
275 -2.4959 2.04588
276 -2.4682 1.99988
277 -2.4523 1.95948
278 -2.4424 1.92850
279 -2.4038 1.76135
280 -2.3901 1.68403
281 2.6841 -0.00000
282 3.1183 0.00000
283 3.6655 0.00000
284 4.0630 0.00000
285 4.3761 0.00000
286 4.3976 0.00000
287 4.5119 0.00000
288 4.6003 0.00000
289 4.6645 0.00000
290 4.8378 0.00000
291 4.9659 0.00000
292 5.0669 0.00000
293 5.1098 0.00000
294 5.2876 0.00000
295 5.3003 0.00000
296 5.3800 0.00000
297 5.3987 0.00000
298 5.4439 0.00000
299 5.5364 0.00000
300 5.5554 0.00000
301 5.5833 0.00000
302 5.7100 0.00000
303 5.7787 0.00000
304 5.8281 0.00000
305 5.8700 0.00000
306 5.9438 0.00000
307 6.0100 0.00000
308 6.1085 0.00000
309 6.1538 0.00000
310 6.2202 0.00000
311 6.2447 0.00000
312 6.2827 0.00000
313 6.3322 0.00000
314 6.3815 0.00000
315 6.4187 0.00000
316 6.4446 0.00000
317 6.4743 0.00000
318 6.5009 0.00000
319 6.5537 0.00000
320 6.5612 0.00000
321 6.6023 0.00000
322 6.6208 0.00000
323 6.6462 0.00000
324 6.6999 0.00000
325 6.7083 0.00000
326 6.7556 0.00000
327 6.7953 0.00000
328 6.8123 0.00000
329 6.8660 0.00000
330 6.8816 0.00000
331 6.9226 0.00000
332 6.9336 0.00000
333 6.9594 0.00000
334 6.9997 0.00000
335 7.0257 0.00000
336 7.0616 0.00000
337 7.1022 0.00000
338 7.1149 0.00000
339 7.1424 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1956 2.00000
2 -21.7329 2.00000
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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 57492.70378 57541.23350-68961.02368 0.25374 290.76807 -177.85000
Hartree 67614.30571 67291.56198-56824.46176 26.17570 288.79512 -61.72302
E(xc) -2611.20416 -2609.32440 -2610.88949 0.83219 -0.12458 -0.39430
Local ************************117896.72768 -2.83910 -583.10500 196.90912
n-local -803.76313 -794.96164 -779.25941 -9.35719 -1.24191 -3.81022
augment 337.27404 331.04762 328.72521 -0.34188 0.39884 3.01043
Kinetic 10562.79899 10463.29570 10425.35510 -7.32584 4.92839 45.13156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1061374 -25.0923557 -41.2291604 7.3976268 0.4189195 1.2735667
in kB -11.6003108 -18.0725593 -29.6949579 5.3280789 0.3017233 0.9172758
external PRESSURE = -19.7892760 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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-.356E+02 0.772E+02 0.131E+03 0.451E+02 -.963E+02 -.118E+03 -.945E+01 0.191E+02 -.132E+02 0.690E-03 -.488E-04 -.662E-03
-.410E+02 -.394E+02 0.345E+03 0.519E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.215E-03 0.202E-04 -.297E-03
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0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.429E-03 0.210E-03 0.773E-03
0.535E+02 -.187E+02 -.119E+03 -.666E+02 0.325E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 0.282E-04 0.693E-04 -.557E-03
0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.464E-03 -.218E-05 -.226E-04
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0.779E+01 0.617E+02 -.125E+03 -.120E+02 -.774E+02 0.111E+03 0.538E+01 0.154E+02 0.123E+02 -.463E-03 -.156E-03 -.215E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.282E-03 -.371E-03 0.794E-03
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-.309E+02 0.589E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.823E-03 0.124E-05 -.105E-03
0.173E+02 0.215E+03 -.898E+03 -.236E+02 -.238E+03 0.914E+03 0.619E+01 0.231E+02 -.154E+02 0.142E-03 0.545E-04 0.332E-04
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.833E-04 -.209E-04 -.432E-03
0.773E+02 0.124E+03 -.993E+03 -.894E+02 -.128E+03 0.102E+04 0.121E+02 0.337E+01 -.293E+02 0.144E-03 0.151E-03 0.366E-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 -.329E-03 -.238E-03 0.141E-02
0.449E+02 -.576E+02 -.112E+03 -.560E+02 0.698E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.107E-04 0.244E-04 -.529E-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 -.252E-03 0.165E-03 0.659E-04
0.819E+00 0.453E+01 -.491E+03 -.951E+00 -.195E+02 0.480E+03 0.109E+00 0.149E+02 0.106E+02 -.318E-03 0.148E-03 -.247E-03
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-.605E+02 -.366E+02 0.809E+02 0.756E+02 0.486E+02 -.939E+02 -.151E+02 -.119E+02 0.129E+02 -.406E-03 0.300E-03 -.424E-03
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0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.567E-03 0.578E-03 -.221E-04
0.469E+02 0.628E+02 -.180E+03 -.608E+02 -.760E+02 0.165E+03 0.131E+02 0.134E+02 0.175E+02 -.534E-03 0.190E-03 -.226E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.161E-04 0.289E-03 0.676E-03
0.267E+02 0.159E+02 -.389E+03 -.369E+02 -.933E+01 0.401E+03 0.102E+02 -.659E+01 -.122E+02 -.872E-04 0.210E-03 -.430E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.971E+01 0.739E+01 -.145E+02 -.658E-03 -.523E-04 -.117E-03
0.673E+02 -.112E+03 -.646E+03 -.860E+02 0.112E+03 0.627E+03 0.188E+02 -.963E+00 0.196E+02 0.196E-03 -.154E-03 0.525E-04
-.233E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.269E-03 0.162E-03 -.335E-03
0.400E+02 -.133E+03 -.837E+03 -.115E+02 0.115E+03 0.833E+03 -.285E+02 0.169E+02 0.275E+01 0.116E-04 -.203E-03 0.568E-03
0.706E+02 0.948E+02 -.914E+03 -.797E+02 -.980E+02 0.926E+03 0.927E+01 0.318E+01 -.124E+02 0.166E-04 -.327E-03 0.503E-03
0.691E+01 -.142E+02 -.500E+03 -.275E+02 0.397E+02 0.492E+03 0.205E+02 -.256E+02 0.756E+01 0.315E-03 -.226E-03 -.299E-03
-.848E+02 -.171E+03 -.944E+03 0.113E+03 0.165E+03 0.970E+03 -.281E+02 0.627E+01 -.264E+02 -.165E-03 0.142E-03 0.262E-04
-.108E+03 0.651E+01 -.922E+03 0.131E+03 0.243E+02 0.932E+03 -.224E+02 -.308E+02 -.105E+02 -.180E-03 -.308E-03 0.677E-03
0.824E+02 -.147E+03 -.687E+03 -.947E+02 0.170E+03 0.660E+03 0.122E+02 -.225E+02 0.266E+02 -.226E-04 -.191E-03 0.225E-03
-.107E+03 0.102E+03 -.912E+03 0.101E+03 -.137E+03 0.928E+03 0.569E+01 0.348E+02 -.155E+02 0.985E-04 -.522E-03 0.313E-03
0.150E+03 -.133E+03 -.856E+03 -.181E+03 0.151E+03 0.838E+03 0.308E+02 -.183E+02 0.171E+02 -.389E-03 -.363E-03 0.302E-03
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-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.554E-04 -.157E-03 0.137E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.277E-04 0.313E-04 0.128E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.854E-04 0.136E-03 0.138E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.611E-05 0.122E-03 0.149E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.520E-04 -.875E-04 0.957E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.164E-04 0.539E-04 0.211E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.642E-04 0.595E-04 0.968E-04
-.290E+02 0.413E+02 -.288E+02 0.343E+02 -.447E+02 0.243E+02 -.535E+01 0.342E+01 0.449E+01 0.727E-04 -.581E-04 -.115E-03
0.461E+02 0.544E+02 -.946E+02 -.519E+02 -.591E+02 0.912E+02 0.580E+01 0.465E+01 0.340E+01 -.707E-04 0.349E-04 -.219E-04
0.487E+02 -.753E+02 -.145E+03 -.537E+02 0.818E+02 0.144E+03 0.504E+01 -.647E+01 0.612E+00 0.110E-04 0.198E-04 0.861E-05
-.251E+02 0.746E+02 -.160E+03 0.273E+02 -.822E+02 0.160E+03 -.227E+01 0.774E+01 -.317E+00 -.230E-04 -.881E-05 0.102E-03
0.263E+02 -.503E+01 -.196E+03 -.305E+02 0.256E+01 0.203E+03 0.426E+01 0.248E+01 -.650E+01 -.578E-04 -.725E-04 0.122E-03
-.774E+02 -.529E+02 -.156E+03 0.838E+02 0.583E+02 0.157E+03 -.631E+01 -.537E+01 -.771E+00 0.517E-04 -.712E-04 0.526E-04
-.872E+01 -.890E+01 -.199E+03 0.116E+02 0.827E+01 0.208E+03 -.253E+01 0.512E+00 -.835E+01 -.842E-04 -.572E-04 -.121E-03
0.449E+02 -.726E+02 -.205E+03 -.479E+02 0.777E+02 0.213E+03 0.266E+01 -.468E+01 -.713E+01 0.191E-04 -.528E-04 0.886E-04
-----------------------------------------------------------------------------------------------
-.956E+02 -.808E+02 0.492E+02 0.668E-12 0.313E-12 -.156E-11 0.957E+02 0.808E+02 -.492E+02 -.217E-04 -.236E-02 0.376E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.033302 0.051883 0.015181
3.58959 1.21708 7.20073 -0.065895 -0.050011 0.029133
2.96157 0.87625 14.27890 0.033470 -0.103479 -0.031283
0.92656 3.88259 3.51145 -0.025964 -0.002273 0.086196
0.85831 3.73111 10.84176 -0.118325 0.303803 -0.580239
3.37277 3.62283 5.36114 0.017665 0.008463 0.075191
3.33155 3.42374 12.59464 0.029156 -0.134837 -0.165686
1.20356 6.15965 8.95365 -0.042229 -0.133490 0.099294
3.64701 6.09212 7.18926 0.028954 0.015490 0.111806
3.09004 5.82305 14.39187 0.143193 0.002943 0.652120
1.05408 8.74028 3.43899 0.014744 0.001716 0.095446
0.80825 8.54511 10.86511 0.261558 -0.091270 -0.072557
3.45220 8.50379 5.35799 -0.002159 -0.042602 0.095268
3.31584 8.19467 12.62609 0.045918 0.255089 -0.195975
6.03615 1.69686 9.06506 0.065664 -0.088492 -0.227428
8.42030 0.97298 7.22532 0.077651 0.002178 0.000140
7.90963 1.19891 14.45748 -0.048870 -0.012220 0.052884
5.76205 3.60490 3.48479 0.011394 0.020860 0.082524
5.79472 4.14746 10.80471 -0.189421 0.868599 -0.272355
8.20043 3.39586 5.38124 0.033629 -0.003002 0.100063
8.11411 3.44708 12.56193 0.002570 0.030301 -0.038235
6.10805 6.62384 9.02796 -0.052107 -0.070041 0.106097
8.48264 5.90085 7.15209 -0.005972 0.032113 0.087588
7.92025 6.40412 15.30105 -0.216124 0.064578 0.159784
5.83325 8.48218 3.46283 -0.000352 0.014793 0.089161
5.69748 9.02149 10.85720 0.403133 -0.676950 0.597055
8.29882 8.29484 5.30974 0.011084 -0.014305 0.130977
8.14066 8.33761 12.77646 -0.049510 0.145818 -0.052356
9.39256 3.78388 15.24397 0.011952 -0.038968 -0.032962
5.27843 2.16182 15.28926 -0.011304 0.112552 0.100279
5.91513 4.82988 16.88405 0.327098 -0.097342 -0.128089
0.64439 0.17696 2.42622 -0.010943 -0.009077 -0.033740
0.74100 0.30869 10.27768 -0.116195 -0.006746 -0.057130
2.88448 2.37469 6.29324 -0.004642 0.042126 -0.022360
2.97414 1.84909 12.96256 -0.028516 0.060577 -0.103822
1.45151 2.64674 2.52576 0.006102 0.007242 -0.042738
1.46876 2.72366 9.72716 -0.030422 -0.083595 -0.024859
4.02164 4.79926 6.28100 0.009465 -0.109741 -0.060497
3.45901 4.31036 13.95751 -0.056800 -0.033675 -0.080833
4.47974 3.03892 4.31776 0.056489 -0.021568 -0.052156
4.31661 3.68215 11.26569 -0.544037 -0.635880 1.394953
2.11706 4.27240 4.55941 -0.072279 0.018811 -0.055737
1.87845 3.96141 12.05147 0.010638 0.010530 0.030284
2.55190 0.71329 8.35220 0.038855 -0.000651 -0.026545
1.47430 0.72023 14.92235 -0.114764 0.031229 0.078324
0.08341 1.43866 7.87971 -0.023445 0.023090 -0.035653
8.72864 2.25837 15.41833 0.055082 0.007025 0.021904
0.44175 5.09899 2.57529 0.004654 -0.002194 -0.020090
0.63773 5.16482 10.10864 -0.228857 0.108234 -0.320934
2.95125 7.26048 6.28911 -0.023632 0.083940 -0.069473
3.65477 6.71553 13.15454 -0.023296 -0.011804 -0.235387
1.56248 7.45987 2.50371 0.002156 -0.013259 -0.035005
1.35048 7.61258 9.66019 -0.037349 0.087112 0.045818
4.05657 9.69745 6.29069 0.017411 -0.063300 -0.044455
3.63478 9.20508 13.86094 -0.001430 -0.003634 -0.014421
4.59099 7.91576 4.35308 0.062272 0.007991 -0.045152
4.23281 8.50859 11.33557 0.314444 0.181860 -0.354720
2.22236 9.13945 4.50719 -0.069555 0.020626 -0.057711
1.76865 8.44329 12.17732 0.006919 0.011928 0.039823
2.64685 5.65476 8.40204 0.023158 0.021434 -0.053238
0.22681 6.28753 7.66557 0.005098 0.042923 -0.052525
9.01442 5.27187 15.88876 0.138608 0.087586 0.056656
5.38392 9.65427 2.45359 0.028335 -0.019031 -0.029572
5.55520 0.81078 10.34841 0.085154 -0.052440 0.254090
7.91224 1.92803 6.01403 -0.024841 0.064968 -0.029861
7.61672 1.95458 13.02882 -0.025472 0.033112 -0.024350
6.28554 2.33641 2.54176 -0.007025 -0.006088 -0.034428
6.36658 3.19261 9.61539 0.062478 -0.045223 0.200690
8.51294 4.36385 6.64820 -0.007459 -0.108005 -0.089270
8.93033 4.18881 13.73161 0.008097 -0.007089 -0.000514
9.44878 3.23774 4.36018 0.094167 -0.016565 -0.078789
9.16950 3.21020 11.41731 1.148139 -0.298264 -1.778817
6.92645 3.97821 4.56292 -0.072426 0.021942 -0.052550
6.82770 4.26029 12.05893 0.014970 -0.005012 -0.006115
7.34095 0.97883 8.43504 -0.104211 0.032260 0.069448
6.49821 1.00803 15.28891 -0.069744 0.039375 0.015699
4.89956 1.84076 7.92183 0.040950 0.015929 0.055117
3.83767 1.44804 15.53843 0.048189 0.068540 0.020049
5.34721 4.79373 2.48188 0.013634 0.009107 -0.048265
5.67529 5.67096 10.26805 -0.182897 0.029121 -0.311271
7.99725 6.80777 5.89551 -0.019598 0.074491 -0.069161
8.03823 7.00001 13.74679 -0.024676 -0.074552 0.124621
6.32564 7.19929 2.52386 0.009110 0.001306 -0.031590
6.26555 8.12359 9.63228 -0.011561 0.119267 -0.052761
8.61515 9.23336 6.60173 0.004233 -0.076035 -0.064297
8.61008 9.53717 13.91684 -0.053008 -0.022538 0.029806
9.54610 8.16156 4.28925 0.095049 -0.005526 -0.075270
9.07397 8.10290 11.39116 -0.879358 0.222501 1.928227
7.02883 8.89158 4.49465 -0.087146 0.052626 -0.078594
6.70522 8.84890 12.17205 -0.034306 0.004264 -0.041014
7.51065 6.08997 8.43386 -0.003408 -0.015164 -0.025646
6.48322 5.65730 15.55866 0.114731 -0.052097 0.111429
5.01577 6.66898 7.83504 -0.031062 0.015566 -0.079412
3.91642 6.00597 15.79904 0.036433 -0.512548 -1.151052
5.38280 3.36810 16.36032 0.115682 -0.076835 0.037723
5.28687 2.69098 13.72218 -0.008778 -0.000732 0.096813
8.10574 7.62236 16.39221 0.064095 0.054454 -0.072681
1.17653 3.56753 15.75225 -0.041300 0.004091 -0.025922
1.55154 6.32550 14.60514 -0.124390 0.022535 -0.085743
7.16952 4.39769 17.90717 -0.086696 0.010086 -0.212309
4.92040 5.65568 17.92436 -0.213093 -0.014376 -0.540282
0.95210 1.12076 2.52247 -0.001295 -0.003923 0.005255
1.89314 2.93082 1.70904 0.006474 -0.012031 0.018869
0.88183 5.99330 2.57623 -0.000965 -0.007912 0.010657
1.99364 7.70856 1.66965 0.000767 -0.009553 0.034310
5.71907 0.84666 2.54068 0.000768 -0.013363 -0.012544
6.66177 2.60193 1.68657 0.001310 -0.006218 0.023591
5.72170 5.71592 2.54705 0.005183 -0.006633 0.007926
6.71525 7.45201 1.67072 0.007382 -0.012529 0.030468
5.97576 2.24528 13.17806 -0.031629 0.020226 0.006145
0.79499 0.16481 14.49405 -0.045197 -0.029395 -0.025751
7.49753 8.37624 16.29224 0.067182 -0.028352 0.049065
1.43111 2.61955 15.77679 -0.015432 0.073729 -0.000613
1.06378 6.01275 15.39041 0.007426 0.007545 -0.017713
7.88878 5.04520 17.98301 0.105686 0.001264 -0.007625
5.21799 5.58483 18.83171 0.307879 -0.120479 0.706898
3.60499 6.51707 16.54095 -0.309024 0.429169 0.579283
-----------------------------------------------------------------------------------
total drift: 0.052228 -0.035358 0.075860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4430671427 eV
energy without entropy= -846.5902259496 energy(sigma->0) = -846.49212008
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.991 0.508 2.130
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.471 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.129
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
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 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.456 2.004
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.501 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.914
29 0.623 0.955 0.473 2.051
30 0.623 0.964 0.486 2.073
31 0.614 0.928 0.453 1.995
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 2.975 0.006 4.218
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 3.000 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.006 0.005 4.241
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.996 0.006 4.241
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 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.955 0.006 4.202
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 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
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 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.198
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.224
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 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.979 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.239 2.966 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.240 2.988 0.010 4.238
95 1.227 2.996 0.004 4.228
96 1.247 2.976 0.011 4.233
97 1.244 2.951 0.011 4.206
98 1.246 2.954 0.011 4.211
99 1.243 2.964 0.010 4.218
100 1.246 2.944 0.011 4.200
101 1.248 2.955 0.012 4.215
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.159 0.006 0.000 0.165
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.29 16.09 363.51
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1089.650
User time (sec): 875.493
System time (sec): 214.157
Elapsed time (sec): 1090.401
Maximum memory used (kb): 948540.
Average memory used (kb): N/A
Minor page faults: 329953
Major page faults: 0
Voluntary context switches: 25247