./iterations/neb0_image08_iter41_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 09:19:12
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.351 0.538- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.597 0.615- 39 1.62 94 1.63 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 51 1.61 57 1.61 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.657 0.653- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.607 0.496 0.721- 95 1.64 101 1.66 92 1.66 100 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.561- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.62
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 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 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.104 0.653- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.825 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.665 0.580 0.664- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.674- 117 0.96 10 1.63
95 0.553 0.346 0.698- 30 1.61 31 1.64
96 0.542 0.276 0.586- 110 0.99 30 1.66
97 0.832 0.783 0.700- 112 0.97 24 1.65
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.452 0.764- 115 0.97 31 1.67
101 0.505 0.580 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.230 0.562- 96 0.99
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 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 0.536 0.573 0.804- 101 0.97
117 0.370 0.668 0.706- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303723330 0.089736850 0.609408980
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341628330 0.351026720 0.537544410
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316895960 0.597268150 0.614544080
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340259390 0.841542950 0.538859460
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811773430 0.123104920 0.617158590
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832601820 0.353781380 0.536156700
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812223900 0.657193720 0.653302060
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835290650 0.856155650 0.545267590
0.963816460 0.388050660 0.650684490
0.541416980 0.222538140 0.652788350
0.607231950 0.495877340 0.720697630
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305171480 0.189936930 0.553220730
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354737330 0.442348000 0.595575570
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192740780 0.406528550 0.514384390
0.261885800 0.073200270 0.356510000
0.151038230 0.073967130 0.637030540
0.008559350 0.147641230 0.336342060
0.895921830 0.231885580 0.658152130
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374847770 0.689242610 0.561240880
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373070430 0.944630630 0.591566270
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181657160 0.866483880 0.519876020
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925347680 0.540901860 0.678310080
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781526190 0.200691600 0.556125620
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916550980 0.429906930 0.586113360
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700676370 0.437188280 0.514716140
0.753356380 0.100451130 0.360046030
0.666953040 0.103605070 0.652691060
0.502812360 0.188906410 0.338139770
0.393664700 0.148688980 0.663335240
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824740940 0.718305840 0.586793610
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883180380 0.978704170 0.594132620
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688004970 0.908054620 0.519526790
0.770772090 0.624976230 0.359995680
0.665459060 0.580474400 0.664348590
0.514737690 0.684396840 0.334435130
0.401705240 0.616053780 0.673860540
0.552543040 0.345701850 0.698372770
0.542380040 0.276445690 0.585675840
0.832300800 0.782648660 0.699772830
0.120556460 0.366197650 0.672353350
0.159110320 0.649092600 0.623383680
0.735770730 0.451508940 0.764249760
0.504703010 0.580044300 0.764878100
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
0.613237470 0.230363550 0.562485500
0.081570590 0.016883690 0.618659310
0.769456130 0.859734090 0.695492960
0.146799530 0.269133080 0.673428070
0.109180120 0.617148130 0.656930440
0.809580900 0.518066060 0.767580940
0.535816120 0.573027610 0.803891680
0.369937920 0.668326250 0.706018040
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
0.30372333 0.08973685 0.60940898
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34162833 0.35102672 0.53754441
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31689596 0.59726815 0.61454408
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34025939 0.84154295 0.53885946
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81177343 0.12310492 0.61715859
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83260182 0.35378138 0.53615670
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81222390 0.65719372 0.65330206
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83529065 0.85615565 0.54526759
0.96381646 0.38805066 0.65068449
0.54141698 0.22253814 0.65278835
0.60723195 0.49587734 0.72069763
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30517148 0.18993693 0.55322073
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35473733 0.44234800 0.59557557
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19274078 0.40652855 0.51438439
0.26188580 0.07320027 0.35651000
0.15103823 0.07396713 0.63703054
0.00855935 0.14764123 0.33634206
0.89592183 0.23188558 0.65815213
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37484777 0.68924261 0.56124088
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37307043 0.94463063 0.59156627
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18165716 0.86648388 0.51987602
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92534768 0.54090186 0.67831008
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78152619 0.20069160 0.55612562
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91655098 0.42990693 0.58611336
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70067637 0.43718828 0.51471614
0.75335638 0.10045113 0.36004603
0.66695304 0.10360507 0.65269106
0.50281236 0.18890641 0.33813977
0.39366470 0.14868898 0.66333524
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82474094 0.71830584 0.58679361
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88318038 0.97870417 0.59413262
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68800497 0.90805462 0.51952679
0.77077209 0.62497623 0.35999568
0.66545906 0.58047440 0.66434859
0.51473769 0.68439684 0.33443513
0.40170524 0.61605378 0.67386054
0.55254304 0.34570185 0.69837277
0.54238004 0.27644569 0.58567584
0.83230080 0.78264866 0.69977283
0.12055646 0.36619765 0.67235335
0.15911032 0.64909260 0.62338368
0.73577073 0.45150894 0.76424976
0.50470301 0.58004430 0.76487810
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
0.61323747 0.23036355 0.56248550
0.08157059 0.01688369 0.61865931
0.76945613 0.85973409 0.69549296
0.14679953 0.26913308 0.67342807
0.10918012 0.61714813 0.65693044
0.80958090 0.51806606 0.76758094
0.53581612 0.57302761 0.80389168
0.36993792 0.66832625 0.70601804
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95957732 0.87442458 14.27703857
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32893577 3.42051669 12.59341842
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08793564 5.81997198 14.39734205
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31559638 8.20026380 12.62422699
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91018007 1.19957373 14.45859396
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11313857 3.44735898 12.56090760
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91456959 6.40390591 15.30535161
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13933939 8.34265462 12.77435461
9.39173601 3.78128981 15.24402801
5.27574031 2.16848285 15.29331657
5.91706244 4.83198748 16.88427345
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97368856 1.85080623 12.96067823
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45667406 4.31038046 13.95295387
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87812784 3.96134428 12.05083289
2.55189904 0.71328685 8.35220220
1.47176485 0.72075938 14.92414764
0.08340505 1.43866339 7.87971415
8.73014901 2.25956729 15.41897749
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65263662 6.71620055 13.14857174
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63531765 9.20478314 13.85902527
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77012550 8.44329620 12.17948904
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01688391 5.27072081 15.89123150
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61544128 1.95560317 13.02873307
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93116605 4.18915070 13.73127624
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82761477 4.26010250 12.05860502
7.34094564 0.97882796 8.43504318
6.49900385 1.00956096 15.29103729
4.89956454 1.84076451 7.92183033
3.83599481 1.44887300 15.54040574
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03653964 6.99940196 13.74721292
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.60599224 9.53680662 13.91914890
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70414059 8.84837479 12.17130739
7.51064989 6.08996838 8.43386359
6.48444603 5.65632831 15.56414617
5.01576877 6.66898182 7.83503921
3.91434440 6.00302517 15.78698910
5.38415620 3.36862945 16.36125378
5.28512467 2.69377527 13.72102616
8.11020533 7.62637899 16.39405393
1.17474072 3.56834708 15.75167913
1.55042187 6.32496600 14.60443337
7.16958544 4.39964759 17.90459882
4.91798763 5.65213727 17.91931937
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
5.97558214 2.24473615 13.17773030
0.79484993 0.16452008 14.49375234
7.49782676 8.37752409 16.29378651
1.43046160 2.62251885 15.77685733
1.06388603 6.01368887 15.39035613
7.88881536 5.04820147 17.98264064
5.22116373 5.58376440 18.83331703
3.60479347 6.51238484 16.54036472
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236888E+04 (-0.2386325E+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 = 46078.83986703
-Hartree energ DENC = -76184.79303709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97859362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00294244
eigenvalues EBANDS = -1930.19403580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.88836171 eV
energy without entropy = 4236.89130416 energy(sigma->0) = 4236.88934253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664991E+04 (-0.4566203E+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 = 46078.83986703
-Hartree energ DENC = -76184.79303709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97859362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00968844
eigenvalues EBANDS = -6595.19718220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.10215380 eV
energy without entropy = -428.11184224 energy(sigma->0) = -428.10538328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147656E+03 (-0.5125577E+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 = 46078.83986703
-Hartree energ DENC = -76184.79303709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97859362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13881099
eigenvalues EBANDS = -7110.09189940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.86774845 eV
energy without entropy = -943.00655944 energy(sigma->0) = -942.91401878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1227796E+02 (-0.1223179E+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 = 46078.83986703
-Hartree energ DENC = -76184.79303709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97859362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14560812
eigenvalues EBANDS = -7122.37665825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.14571017 eV
energy without entropy = -955.29131829 energy(sigma->0) = -955.19424621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4041097E+00 (-0.4035731E+00)
number of electron 560.0000516 magnetization
augmentation part 51.8913471 magnetization
Broyden mixing:
rms(total) = 0.81244E+01 rms(broyden)= 0.81188E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -76184.79303709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97859362
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14446635
eigenvalues EBANDS = -7122.77962614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.54981983 eV
energy without entropy = -955.69428618 energy(sigma->0) = -955.59797528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079952E+03 (-0.4712329E+02)
number of electron 560.0000431 magnetization
augmentation part 42.2519182 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -77512.01755323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83286386
PAW double counting = 45887.10805417 -45490.48096055
entropy T*S EENTRO = 0.08573984
eigenvalues EBANDS = -5747.63977079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55458869 eV
energy without entropy = -847.64032852 energy(sigma->0) = -847.58316863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6434323E+00 (-0.1474082E+01)
number of electron 560.0000428 magnetization
augmentation part 41.5664680 magnetization
Broyden mixing:
rms(total) = 0.14806E+01 rms(broyden)= 0.14804E+01
rms(prec ) = 0.15093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2563 1.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -77730.67803572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97366469
PAW double counting = 65464.93972400 -65067.99452651
entropy T*S EENTRO = 0.12093278
eigenvalues EBANDS = -5539.82995368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91115641 eV
energy without entropy = -847.03208920 energy(sigma->0) = -846.95146734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2784762E+00 (-0.2051424E+00)
number of electron 560.0000433 magnetization
augmentation part 41.7761396 magnetization
Broyden mixing:
rms(total) = 0.59371E+00 rms(broyden)= 0.59364E+00
rms(prec ) = 0.61258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5100
1.0875 1.0875 2.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -77834.86441162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08625565
PAW double counting = 75940.64261399 -75543.70969714
entropy T*S EENTRO = 0.01620542
eigenvalues EBANDS = -5439.36068453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63268020 eV
energy without entropy = -846.64888562 energy(sigma->0) = -846.63808201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1483231E+00 (-0.5501835E-01)
number of electron 560.0000432 magnetization
augmentation part 41.7097810 magnetization
Broyden mixing:
rms(total) = 0.11370E+00 rms(broyden)= 0.11350E+00
rms(prec ) = 0.12970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
2.5092 1.1471 1.1471 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -77956.49846979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34434099
PAW double counting = 82808.58475076 -82412.19015667
entropy T*S EENTRO = 0.11787831
eigenvalues EBANDS = -5322.39973868
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48435707 eV
energy without entropy = -846.60223538 energy(sigma->0) = -846.52364984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1330578E-02 (-0.2480280E-01)
number of electron 560.0000430 magnetization
augmentation part 41.6749428 magnetization
Broyden mixing:
rms(total) = 0.13759E+00 rms(broyden)= 0.13713E+00
rms(prec ) = 0.15849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.5335 1.1963 1.1123 0.7575 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -77990.22710179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30048214
PAW double counting = 83144.52629379 -82748.16231538
entropy T*S EENTRO = 0.12954096
eigenvalues EBANDS = -5289.60962538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48568765 eV
energy without entropy = -846.61522860 energy(sigma->0) = -846.52886796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.1547452E-01 (-0.1316172E-01)
number of electron 560.0000432 magnetization
augmentation part 41.6751347 magnetization
Broyden mixing:
rms(total) = 0.83113E-01 rms(broyden)= 0.82398E-01
rms(prec ) = 0.10038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.5546 1.3314 1.0692 0.8211 0.8211 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -77996.90990386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37821673
PAW double counting = 83100.23146856 -82703.84677582
entropy T*S EENTRO = 0.12995557
eigenvalues EBANDS = -5283.01021234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47021313 eV
energy without entropy = -846.60016870 energy(sigma->0) = -846.51353165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.7136596E-02 (-0.6222781E-02)
number of electron 560.0000432 magnetization
augmentation part 41.6751126 magnetization
Broyden mixing:
rms(total) = 0.69385E-01 rms(broyden)= 0.69050E-01
rms(prec ) = 0.83717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.5595 1.6772 1.0063 0.9810 0.9810 0.3861 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78007.75630395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50497914
PAW double counting = 82917.53799941 -82521.10814392
entropy T*S EENTRO = 0.13343478
eigenvalues EBANDS = -5272.33208001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46307653 eV
energy without entropy = -846.59651131 energy(sigma->0) = -846.50755479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.8588334E-02 (-0.2908819E-02)
number of electron 560.0000431 magnetization
augmentation part 41.6745963 magnetization
Broyden mixing:
rms(total) = 0.39350E-01 rms(broyden)= 0.39042E-01
rms(prec ) = 0.52242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
2.5944 2.2786 1.0441 1.0441 0.8375 0.6987 0.3874 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78023.58548794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61298780
PAW double counting = 82633.01226874 -82236.52215036
entropy T*S EENTRO = 0.14121839
eigenvalues EBANDS = -5256.67036285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45448820 eV
energy without entropy = -846.59570659 energy(sigma->0) = -846.50156100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3621101E-02 (-0.2422745E-02)
number of electron 560.0000430 magnetization
augmentation part 41.6744419 magnetization
Broyden mixing:
rms(total) = 0.40110E-01 rms(broyden)= 0.39844E-01
rms(prec ) = 0.48436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
2.5840 2.3055 1.0551 1.0551 0.8178 0.8178 0.3258 0.3258 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78040.68017730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72698787
PAW double counting = 82403.62140741 -82007.07663865
entropy T*S EENTRO = 0.14815273
eigenvalues EBANDS = -5239.74763717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45086710 eV
energy without entropy = -846.59901982 energy(sigma->0) = -846.50025134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1956767E-02 (-0.8846560E-03)
number of electron 560.0000431 magnetization
augmentation part 41.6749277 magnetization
Broyden mixing:
rms(total) = 0.21063E-01 rms(broyden)= 0.20951E-01
rms(prec ) = 0.29331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
2.5527 2.4149 1.0678 1.0678 0.9372 0.9372 0.4556 0.4556 0.3362 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78043.27835109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73942292
PAW double counting = 82391.99114712 -81995.43873276
entropy T*S EENTRO = 0.14585520
eigenvalues EBANDS = -5237.16528975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44891033 eV
energy without entropy = -846.59476553 energy(sigma->0) = -846.49752873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.2437274E-03 (-0.4002089E-03)
number of electron 560.0000431 magnetization
augmentation part 41.6752800 magnetization
Broyden mixing:
rms(total) = 0.20908E-01 rms(broyden)= 0.20854E-01
rms(prec ) = 0.28043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.7295 2.3979 1.1391 1.1391 1.0610 1.0610 0.8195 0.4402 0.4402 0.2325
0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78051.54580612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77100645
PAW double counting = 82379.32354941 -81982.75666700
entropy T*S EENTRO = 0.14669462
eigenvalues EBANDS = -5228.94496944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44915406 eV
energy without entropy = -846.59584868 energy(sigma->0) = -846.49805226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.9768849E-03 (-0.5064445E-03)
number of electron 560.0000432 magnetization
augmentation part 41.6753954 magnetization
Broyden mixing:
rms(total) = 0.18288E-01 rms(broyden)= 0.18138E-01
rms(prec ) = 0.23599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
2.8281 2.5693 1.1259 1.1259 1.2196 1.2196 0.6851 0.6851 0.4616 0.4616
0.2322 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78062.39043485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82551525
PAW double counting = 82395.01773649 -81998.43631506
entropy T*S EENTRO = 0.14618955
eigenvalues EBANDS = -5218.16986034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45013094 eV
energy without entropy = -846.59632049 energy(sigma->0) = -846.49886079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1605959E-02 (-0.2031737E-03)
number of electron 560.0000431 magnetization
augmentation part 41.6749995 magnetization
Broyden mixing:
rms(total) = 0.87951E-02 rms(broyden)= 0.87276E-02
rms(prec ) = 0.12873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1125
3.1208 2.5904 1.5077 1.1765 1.1765 1.1883 0.8207 0.8207 0.5952 0.4714
0.4714 0.2321 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78069.40114537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84795507
PAW double counting = 82385.04735899 -81988.46063161
entropy T*S EENTRO = 0.14826511
eigenvalues EBANDS = -5211.19057711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45173690 eV
energy without entropy = -846.60000201 energy(sigma->0) = -846.50115860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3461091E-02 (-0.1114375E-03)
number of electron 560.0000431 magnetization
augmentation part 41.6739587 magnetization
Broyden mixing:
rms(total) = 0.58704E-02 rms(broyden)= 0.58563E-02
rms(prec ) = 0.85589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
3.8408 2.6003 2.2120 1.0914 1.0914 1.0925 0.9143 0.8109 0.8109 0.5817
0.4787 0.4787 0.2321 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78077.15476545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87402975
PAW double counting = 82402.15610917 -82005.56991459
entropy T*S EENTRO = 0.14891925
eigenvalues EBANDS = -5203.46661413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45519799 eV
energy without entropy = -846.60411724 energy(sigma->0) = -846.50483774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3168681E-02 (-0.5759146E-04)
number of electron 560.0000431 magnetization
augmentation part 41.6737079 magnetization
Broyden mixing:
rms(total) = 0.48558E-02 rms(broyden)= 0.48379E-02
rms(prec ) = 0.62920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
4.4640 2.6567 2.3104 1.1343 1.1343 1.1049 1.1049 0.8318 0.7656 0.7656
0.4839 0.4839 0.4453 0.2321 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78082.96872010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88913577
PAW double counting = 82424.97863006 -82028.39426227
entropy T*S EENTRO = 0.14936878
eigenvalues EBANDS = -5197.66955693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45836667 eV
energy without entropy = -846.60773546 energy(sigma->0) = -846.50815627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1602108E-02 (-0.2229023E-04)
number of electron 560.0000431 magnetization
augmentation part 41.6735292 magnetization
Broyden mixing:
rms(total) = 0.31107E-02 rms(broyden)= 0.31009E-02
rms(prec ) = 0.39301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
4.9598 2.6597 2.3054 1.3014 1.3014 1.0830 1.0830 0.9092 0.9092 0.6652
0.5469 0.5469 0.4767 0.4767 0.2321 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78085.64562613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89246516
PAW double counting = 82429.04435794 -82032.46142315
entropy T*S EENTRO = 0.14962910
eigenvalues EBANDS = -5194.99640973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45996878 eV
energy without entropy = -846.60959788 energy(sigma->0) = -846.50984515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1105648E-02 (-0.7065320E-05)
number of electron 560.0000431 magnetization
augmentation part 41.6735777 magnetization
Broyden mixing:
rms(total) = 0.20685E-02 rms(broyden)= 0.20674E-02
rms(prec ) = 0.26277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
5.6912 2.6902 2.5130 1.5158 1.5158 1.0904 1.0904 0.9808 0.9808 0.7274
0.6993 0.6993 0.4936 0.4936 0.4590 0.2321 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78087.12524148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89256092
PAW double counting = 82428.75384698 -82032.17185134
entropy T*S EENTRO = 0.14948870
eigenvalues EBANDS = -5193.51691623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46107443 eV
energy without entropy = -846.61056313 energy(sigma->0) = -846.51090400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.8360300E-03 (-0.4007481E-05)
number of electron 560.0000431 magnetization
augmentation part 41.6735809 magnetization
Broyden mixing:
rms(total) = 0.11505E-02 rms(broyden)= 0.11480E-02
rms(prec ) = 0.14746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
6.7175 2.8282 2.5830 1.7218 1.7218 1.0671 1.0671 1.1178 1.1178 0.8877
0.7302 0.7302 0.6342 0.5034 0.5034 0.4626 0.2321 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78088.15194555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89236176
PAW double counting = 82433.47973077 -82036.89926201
entropy T*S EENTRO = 0.14938520
eigenvalues EBANDS = -5192.48921863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46191046 eV
energy without entropy = -846.61129565 energy(sigma->0) = -846.51170552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.4159622E-03 (-0.2119266E-05)
number of electron 560.0000431 magnetization
augmentation part 41.6735061 magnetization
Broyden mixing:
rms(total) = 0.66371E-03 rms(broyden)= 0.65971E-03
rms(prec ) = 0.85745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
7.2556 3.1243 2.5590 1.9558 1.9558 1.0515 1.0515 1.0900 1.0900 1.0956
0.7994 0.7994 0.6699 0.6699 0.5006 0.5006 0.4616 0.2321 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78088.63699268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89231314
PAW double counting = 82433.62030573 -82037.04016358
entropy T*S EENTRO = 0.14939251
eigenvalues EBANDS = -5192.00421956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46232642 eV
energy without entropy = -846.61171893 energy(sigma->0) = -846.51212392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1852449E-03 (-0.7499761E-06)
number of electron 560.0000431 magnetization
augmentation part 41.6735102 magnetization
Broyden mixing:
rms(total) = 0.41587E-03 rms(broyden)= 0.41532E-03
rms(prec ) = 0.52098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
7.6162 3.4736 2.5791 2.0436 2.0436 1.2893 1.1017 1.1017 0.9548 0.9548
0.9983 0.8800 0.7767 0.7088 0.7088 0.5008 0.5008 0.4617 0.2321 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78088.73971072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89168166
PAW double counting = 82432.55670432 -82035.97633514
entropy T*S EENTRO = 0.14932974
eigenvalues EBANDS = -5191.90121953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46251167 eV
energy without entropy = -846.61184140 energy(sigma->0) = -846.51228825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6908434E-04 (-0.5777921E-06)
number of electron 560.0000431 magnetization
augmentation part 41.6735163 magnetization
Broyden mixing:
rms(total) = 0.31176E-03 rms(broyden)= 0.31141E-03
rms(prec ) = 0.35834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
7.5875 3.5874 2.5669 2.1457 2.1457 1.5407 1.1564 1.1564 1.0298 1.0298
0.9472 0.9121 0.9121 0.7018 0.7018 0.6478 0.5014 0.5014 0.4618 0.2321
0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78088.76041106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89154936
PAW double counting = 82432.34578483 -82035.76525100
entropy T*S EENTRO = 0.14926964
eigenvalues EBANDS = -5191.88056054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46258075 eV
energy without entropy = -846.61185039 energy(sigma->0) = -846.51233730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2527807E-04 (-0.2687584E-06)
number of electron 560.0000431 magnetization
augmentation part 41.6735272 magnetization
Broyden mixing:
rms(total) = 0.26902E-03 rms(broyden)= 0.26841E-03
rms(prec ) = 0.30507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
7.7818 4.0415 2.8251 2.5480 1.8829 1.8829 1.2767 1.0833 1.0833 1.0870
1.0870 0.9419 0.9419 0.7605 0.7605 0.6802 0.6802 0.5008 0.5008 0.4617
0.2321 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78088.73936248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89158280
PAW double counting = 82431.54782027 -82034.96703270
entropy T*S EENTRO = 0.14921951
eigenvalues EBANDS = -5191.90187144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46260603 eV
energy without entropy = -846.61182554 energy(sigma->0) = -846.51234587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1280842E-04 (-0.1301955E-06)
number of electron 560.0000431 magnetization
augmentation part 41.6735302 magnetization
Broyden mixing:
rms(total) = 0.23274E-03 rms(broyden)= 0.23261E-03
rms(prec ) = 0.26627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
8.0250 4.4090 2.7031 2.6315 2.0852 2.0852 1.2023 1.2023 1.1590 1.1590
1.0538 1.0538 0.8682 0.8682 0.7198 0.7198 0.7397 0.7397 0.5010 0.5010
0.4617 0.2321 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78088.74059965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89173754
PAW double counting = 82431.03943541 -82034.45852828
entropy T*S EENTRO = 0.14919430
eigenvalues EBANDS = -5191.90089618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46261884 eV
energy without entropy = -846.61181314 energy(sigma->0) = -846.51235027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2519853E-05 (-0.7940656E-07)
number of electron 560.0000431 magnetization
augmentation part 41.6735302 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46078.83986703
-Hartree energ DENC = -78088.75253951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89182197
PAW double counting = 82430.99110269 -82034.41024514
entropy T*S EENTRO = 0.14920325
eigenvalues EBANDS = -5191.88900264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46262136 eV
energy without entropy = -846.61182460 energy(sigma->0) = -846.51235577
--------------------------------------------------------------------------------------------------------
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 -90.1005 2 -90.1108 3 -90.1315 4 -89.9181 5 -89.9668
6 -90.1041 7 -90.2637 8 -90.0433 9 -90.0623 10 -89.6432
11 -89.9178 12 -90.2465 13 -90.1017 14 -90.0152 15 -90.2200
16 -90.0723 17 -90.9725 18 -89.9216 19 -90.1721 20 -90.0733
21 -90.2495 22 -90.0094 23 -89.9966 24 -90.5390 25 -89.9228
26 -90.3401 27 -90.0841 28 -91.0803 29 -90.5996 30 -90.4552
31 -90.2453 32 -75.4722 33 -76.1104 34 -75.9850 35 -76.0391
36 -76.4658 37 -75.9420 38 -75.9779 39 -75.6599 40 -75.9852
41 -76.0779 42 -76.0063 43 -75.7291 44 -75.9732 45 -76.2613
46 -75.9485 47 -76.5224 48 -75.4543 49 -75.9336 50 -75.9381
51 -75.8440 52 -76.4528 53 -76.0583 54 -75.9965 55 -76.1185
56 -75.9923 57 -76.0830 58 -76.0022 59 -76.1683 60 -75.9359
61 -75.9092 62 -76.3326 63 -75.4610 64 -76.2660 65 -75.9478
66 -76.7202 67 -76.4977 68 -76.1983 69 -75.9474 70 -76.3653
71 -76.0056 72 -76.1906 73 -75.9987 74 -76.3312 75 -76.0150
76 -76.4802 77 -76.0628 78 -76.1647 79 -75.4584 80 -75.8695
81 -75.9275 82 -76.3635 83 -76.5032 84 -75.9899 85 -75.9769
86 -76.7418 87 -76.0150 88 -76.3489 89 -76.0110 90 -76.2435
91 -75.9468 92 -75.9754 93 -75.9581 94 -75.8432 95 -76.2588
96 -76.2338 97 -76.1098 98 -76.1636 99 -75.7183 100 -75.7425
101 -76.0809 102 -38.9516 103 -40.6961 104 -38.9648 105 -40.6758
106 -38.9336 107 -40.7216 108 -38.9517 109 -40.7289 110 -40.1784
111 -40.2610 112 -40.3638 113 -40.0375 114 -39.8616 115 -40.0516
116 -40.3941 117 -40.1523
E-fermi : -2.3029 XC(G=0): -6.1298 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1981 2.00000
2 -21.6825 2.00000
3 -21.6189 2.00000
4 -21.5159 2.00000
5 -21.4867 2.00000
6 -21.3845 2.00000
7 -21.3712 2.00000
8 -21.3436 2.00000
9 -21.3116 2.00000
10 -21.2746 2.00000
11 -21.2677 2.00000
12 -21.2499 2.00000
13 -21.1948 2.00000
14 -21.1054 2.00000
15 -21.0357 2.00000
16 -20.9640 2.00000
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19 -20.8466 2.00000
20 -20.8138 2.00000
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22 -20.7626 2.00000
23 -20.7460 2.00000
24 -20.6887 2.00000
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27 -20.4469 2.00000
28 -20.4075 2.00000
29 -20.3450 2.00000
30 -20.3239 2.00000
31 -20.3061 2.00000
32 -20.2747 2.00000
33 -20.2583 2.00000
34 -20.1990 2.00000
35 -20.1772 2.00000
36 -20.1141 2.00000
37 -20.0883 2.00000
38 -20.0794 2.00000
39 -20.0511 2.00000
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41 -19.9997 2.00000
42 -19.9376 2.00000
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50 -19.7409 2.00000
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52 -19.7253 2.00000
53 -19.7030 2.00000
54 -19.6842 2.00000
55 -19.6698 2.00000
56 -19.6655 2.00000
57 -19.6618 2.00000
58 -19.6500 2.00000
59 -19.6347 2.00000
60 -19.6338 2.00000
61 -19.6278 2.00000
62 -19.6169 2.00000
63 -19.6134 2.00000
64 -19.5969 2.00000
65 -19.5807 2.00000
66 -19.5655 2.00000
67 -19.5550 2.00000
68 -19.5463 2.00000
69 -19.5429 2.00000
70 -19.4204 2.00000
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72 -11.1002 2.00000
73 -11.0077 2.00000
74 -10.7617 2.00000
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76 -10.7183 2.00000
77 -10.7005 2.00000
78 -10.6653 2.00000
79 -10.6213 2.00000
80 -10.5161 2.00000
81 -10.3269 2.00000
82 -9.9636 2.00000
83 -9.9482 2.00000
84 -9.8947 2.00000
85 -9.7783 2.00000
86 -9.7649 2.00000
87 -9.7429 2.00000
88 -9.7014 2.00000
89 -9.6801 2.00000
90 -9.5818 2.00000
91 -9.5559 2.00000
92 -9.2674 2.00000
93 -9.0106 2.00000
94 -8.8970 2.00000
95 -8.8663 2.00000
96 -8.7930 2.00000
97 -8.7404 2.00000
98 -8.7203 2.00000
99 -8.6364 2.00000
100 -8.6112 2.00000
101 -8.5604 2.00000
102 -8.5076 2.00000
103 -8.4312 2.00000
104 -8.3184 2.00000
105 -8.2761 2.00000
106 -8.2482 2.00000
107 -8.1880 2.00000
108 -8.1231 2.00000
109 -8.0209 2.00000
110 -8.0131 2.00000
111 -8.0001 2.00000
112 -7.9842 2.00000
113 -7.9016 2.00000
114 -7.8788 2.00000
115 -7.8733 2.00000
116 -7.8280 2.00000
117 -7.8145 2.00000
118 -7.7985 2.00000
119 -7.7514 2.00000
120 -7.7156 2.00000
121 -7.6903 2.00000
122 -7.6508 2.00000
123 -7.6369 2.00000
124 -7.6029 2.00000
125 -7.5670 2.00000
126 -7.5324 2.00000
127 -7.5121 2.00000
128 -7.4741 2.00000
129 -7.4721 2.00000
130 -7.4320 2.00000
131 -7.4242 2.00000
132 -7.3943 2.00000
133 -7.3483 2.00000
134 -7.3323 2.00000
135 -7.3251 2.00000
136 -7.2310 2.00000
137 -7.1929 2.00000
138 -7.1763 2.00000
139 -6.9625 2.00000
140 -6.8897 2.00000
141 -6.7340 2.00000
142 -6.3529 2.00000
143 -6.0475 2.00000
144 -5.8184 2.00000
145 -5.7354 2.00000
146 -5.6737 2.00000
147 -5.6577 2.00000
148 -5.5754 2.00000
149 -5.5018 2.00000
150 -5.4699 2.00000
151 -5.4284 2.00000
152 -5.4061 2.00000
153 -5.3771 2.00000
154 -5.3428 2.00000
155 -5.3266 2.00000
156 -5.2848 2.00000
157 -5.2682 2.00000
158 -5.2645 2.00000
159 -5.2400 2.00000
160 -5.2128 2.00000
161 -5.1940 2.00000
162 -5.1506 2.00000
163 -5.1341 2.00000
164 -5.1217 2.00000
165 -5.1033 2.00000
166 -5.0937 2.00000
167 -5.0499 2.00000
168 -4.9882 2.00000
169 -4.9530 2.00000
170 -4.9334 2.00000
171 -4.9158 2.00000
172 -4.9008 2.00000
173 -4.8798 2.00000
174 -4.8356 2.00000
175 -4.8214 2.00000
176 -4.8122 2.00000
177 -4.7866 2.00000
178 -4.7536 2.00000
179 -4.7076 2.00000
180 -4.6859 2.00000
181 -4.6671 2.00000
182 -4.6444 2.00000
183 -4.6364 2.00000
184 -4.6221 2.00000
185 -4.5810 2.00000
186 -4.5556 2.00000
187 -4.5531 2.00000
188 -4.5367 2.00000
189 -4.5286 2.00000
190 -4.5121 2.00000
191 -4.5012 2.00000
192 -4.4409 2.00000
193 -4.4292 2.00000
194 -4.4071 2.00000
195 -4.3923 2.00000
196 -4.3887 2.00000
197 -4.3435 2.00000
198 -4.3407 2.00000
199 -4.3236 2.00000
200 -4.2770 2.00000
201 -4.2445 2.00000
202 -4.2047 2.00000
203 -4.1843 2.00000
204 -4.1590 2.00000
205 -4.1391 2.00000
206 -4.1189 2.00000
207 -4.1056 2.00000
208 -4.0761 2.00000
209 -4.0691 2.00000
210 -4.0510 2.00000
211 -4.0341 2.00000
212 -4.0105 2.00000
213 -3.9719 2.00000
214 -3.9119 2.00000
215 -3.8841 2.00000
216 -3.8664 2.00000
217 -3.8525 2.00000
218 -3.8046 2.00000
219 -3.7907 2.00000
220 -3.7682 2.00000
221 -3.7566 2.00000
222 -3.7408 2.00000
223 -3.7286 2.00000
224 -3.6827 2.00000
225 -3.6566 2.00000
226 -3.6280 2.00000
227 -3.6119 2.00000
228 -3.5991 2.00000
229 -3.5789 2.00000
230 -3.5715 2.00000
231 -3.5550 2.00000
232 -3.5534 2.00000
233 -3.5373 2.00000
234 -3.4948 2.00000
235 -3.4735 2.00000
236 -3.4281 2.00000
237 -3.4143 2.00000
238 -3.4010 2.00000
239 -3.3821 2.00000
240 -3.3651 2.00000
241 -3.3590 2.00000
242 -3.3143 2.00000
243 -3.2938 2.00000
244 -3.2777 2.00000
245 -3.2404 2.00000
246 -3.2084 2.00000
247 -3.1757 2.00000
248 -3.1638 2.00000
249 -3.1541 2.00000
250 -3.1466 2.00000
251 -3.1243 2.00000
252 -3.1169 2.00000
253 -3.0790 2.00000
254 -3.0540 2.00000
255 -3.0326 2.00000
256 -3.0000 2.00001
257 -2.9924 2.00001
258 -2.9590 2.00004
259 -2.9556 2.00004
260 -2.9388 2.00007
261 -2.9349 2.00007
262 -2.8891 2.00027
263 -2.8789 2.00036
264 -2.8474 2.00081
265 -2.8444 2.00087
266 -2.7931 2.00287
267 -2.7504 2.00690
268 -2.7300 2.01008
269 -2.6904 2.01947
270 -2.6588 2.03046
271 -2.6577 2.03092
272 -2.5962 2.05826
273 -2.5469 2.07091
274 -2.5363 2.06979
275 -2.4971 2.04362
276 -2.4780 2.01382
277 -2.4550 1.95844
278 -2.4424 1.91786
279 -2.4042 1.74723
280 -2.3929 1.68243
281 2.6883 -0.00000
282 3.1152 0.00000
283 3.6610 0.00000
284 4.0587 0.00000
285 4.3719 0.00000
286 4.3934 0.00000
287 4.5175 0.00000
288 4.5946 0.00000
289 4.6722 0.00000
290 4.8379 0.00000
291 4.9654 0.00000
292 5.0610 0.00000
293 5.1057 0.00000
294 5.2870 0.00000
295 5.2992 0.00000
296 5.3793 0.00000
297 5.3967 0.00000
298 5.4422 0.00000
299 5.5400 0.00000
300 5.5607 0.00000
301 5.5798 0.00000
302 5.7036 0.00000
303 5.7822 0.00000
304 5.8298 0.00000
305 5.8716 0.00000
306 5.9491 0.00000
307 6.0163 0.00000
308 6.1120 0.00000
309 6.1604 0.00000
310 6.2234 0.00000
311 6.2451 0.00000
312 6.2809 0.00000
313 6.3340 0.00000
314 6.3849 0.00000
315 6.4212 0.00000
316 6.4457 0.00000
317 6.4758 0.00000
318 6.5029 0.00000
319 6.5560 0.00000
320 6.5616 0.00000
321 6.6083 0.00000
322 6.6223 0.00000
323 6.6490 0.00000
324 6.7007 0.00000
325 6.7111 0.00000
326 6.7575 0.00000
327 6.7949 0.00000
328 6.8105 0.00000
329 6.8658 0.00000
330 6.8860 0.00000
331 6.9254 0.00000
332 6.9348 0.00000
333 6.9558 0.00000
334 7.0029 0.00000
335 7.0273 0.00000
336 7.0619 0.00000
337 7.1021 0.00000
338 7.1120 0.00000
339 7.1516 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1789 2.00000
2 -21.7190 2.00000
3 -21.5824 2.00000
4 -21.5263 2.00000
5 -21.4521 2.00000
6 -21.4358 2.00000
7 -21.4052 2.00000
8 -21.3422 2.00000
9 -21.2731 2.00000
10 -21.2543 2.00000
11 -21.2295 2.00000
12 -21.1900 2.00000
13 -21.1520 2.00000
14 -21.1348 2.00000
15 -21.1312 2.00000
16 -21.1197 2.00000
17 -21.0341 2.00000
18 -20.9931 2.00000
19 -20.8079 2.00000
20 -20.7684 2.00000
21 -20.7355 2.00000
22 -20.7259 2.00000
23 -20.6660 2.00000
24 -20.6231 2.00000
25 -20.5035 2.00000
26 -20.4792 2.00000
27 -20.4507 2.00000
28 -20.4297 2.00000
29 -20.4228 2.00000
30 -20.3719 2.00000
31 -20.2594 2.00000
32 -20.2449 2.00000
33 -20.2238 2.00000
34 -20.1724 2.00000
35 -20.1543 2.00000
36 -20.1491 2.00000
37 -20.1107 2.00000
38 -20.0547 2.00000
39 -20.0259 2.00000
40 -20.0190 2.00000
41 -19.9652 2.00000
42 -19.9418 2.00000
43 -19.9064 2.00000
44 -19.8817 2.00000
45 -19.8731 2.00000
46 -19.8467 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57502.90339 57541.53123-68965.78339 4.00878 296.47802 -175.15015
Hartree 67622.70775 67295.86884-56829.82401 27.06918 289.19446 -61.23892
E(xc) -2611.20466 -2609.31281 -2610.87263 0.82972 -0.13946 -0.40034
Local ************************117906.30861 -7.11785 -588.52542 194.15404
n-local -803.21678 -794.81942 -778.98425 -9.20407 -0.77635 -3.65819
augment 337.21448 331.02681 328.70951 -0.36695 0.35046 2.98639
Kinetic 10562.47021 10463.49050 10425.21925 -7.66001 4.28621 44.88300
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6392430 -25.0960683 -41.6297241 7.5587947 0.8679158 1.5758300
in kB -11.2640340 -18.0752333 -29.9834606 5.4441586 0.6251091 1.1349784
external PRESSURE = -19.7742426 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.331E-04 -.259E-03 0.981E-04
-.778E+02 -.453E+02 0.116E+03 0.959E+02 0.568E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.257E-03 -.965E-04 0.126E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.790E-04 -.992E-04 0.216E-03
-.660E+02 -.106E+03 -.486E+03 0.750E+02 0.130E+03 0.480E+03 -.893E+01 -.243E+02 0.555E+01 -.970E-04 -.159E-03 0.181E-04
-.726E-01 0.700E+02 0.696E+03 0.492E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.338E-03 -.274E-03 -.536E-05
0.790E+01 0.618E+02 -.125E+03 -.121E+02 -.775E+02 0.111E+03 0.536E+01 0.154E+02 0.122E+02 -.104E-03 -.870E-04 0.130E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.269E-03 -.214E-03 0.295E-03
-.509E+01 -.146E+03 -.322E+03 -.220E+01 0.167E+03 0.336E+03 0.729E+01 -.211E+02 -.139E+02 0.892E-05 -.113E-03 -.200E-04
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.436E-03 -.281E-04 0.348E-03
0.182E+02 0.215E+03 -.898E+03 -.247E+02 -.238E+03 0.914E+03 0.636E+01 0.230E+02 -.154E+02 0.121E-03 -.614E-04 0.491E-04
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.894E+01 -.149E-03 0.293E-04 0.771E-04
0.772E+02 0.125E+03 -.993E+03 -.893E+02 -.128E+03 0.102E+04 0.121E+02 0.350E+01 -.292E+02 0.467E-04 0.321E-04 0.209E-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 -.258E-03 -.149E-03 0.616E-03
0.448E+02 -.576E+02 -.112E+03 -.559E+02 0.698E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.490E-04 -.130E-04 0.193E-04
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.152E-03 0.104E-03 0.205E-03
0.885E+00 0.422E+01 -.491E+03 -.893E+00 -.191E+02 0.481E+03 -.343E-01 0.149E+02 0.107E+02 -.150E-03 0.159E-03 -.453E-04
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.494E-04 0.374E-03 0.226E-03
-.606E+02 -.365E+02 0.810E+02 0.757E+02 0.485E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.256E-03 0.216E-03 0.134E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.727E-04 0.782E-04 0.871E-04
-.106E+03 0.605E+02 -.646E+03 0.125E+03 -.685E+02 0.654E+03 -.184E+02 0.799E+01 -.765E+01 -.188E-03 0.119E-03 0.526E-05
0.443E+01 0.491E+02 0.702E+03 -.449E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.385E-03 0.256E-03 -.122E-03
0.468E+02 0.629E+02 -.181E+03 -.607E+02 -.763E+02 0.165E+03 0.130E+02 0.136E+02 0.175E+02 -.283E-03 0.153E-03 0.192E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.219E-03 0.194E-03 0.163E-03
0.266E+02 0.160E+02 -.389E+03 -.369E+02 -.954E+01 0.401E+03 0.103E+02 -.644E+01 -.122E+02 0.375E-04 0.169E-03 0.356E-04
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.320E-03 -.265E-04 0.320E-03
0.672E+02 -.112E+03 -.646E+03 -.859E+02 0.113E+03 0.626E+03 0.187E+02 -.843E+00 0.196E+02 0.182E-03 0.431E-04 -.253E-03
-.233E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.214E-03 0.138E-03 0.114E-03
0.379E+02 -.134E+03 -.839E+03 -.925E+01 0.117E+03 0.836E+03 -.286E+02 0.165E+02 0.261E+01 0.196E-05 -.233E-05 0.160E-03
0.706E+02 0.947E+02 -.914E+03 -.795E+02 -.977E+02 0.927E+03 0.909E+01 0.301E+01 -.126E+02 -.278E-04 -.438E-03 0.150E-03
0.639E+01 -.135E+02 -.500E+03 -.268E+02 0.390E+02 0.493E+03 0.205E+02 -.255E+02 0.764E+01 0.153E-03 -.214E-03 -.133E-03
-.853E+02 -.171E+03 -.943E+03 0.114E+03 0.165E+03 0.969E+03 -.285E+02 0.606E+01 -.262E+02 -.113E-03 0.248E-03 -.188E-03
-.109E+03 0.638E+01 -.922E+03 0.131E+03 0.246E+02 0.932E+03 -.223E+02 -.309E+02 -.105E+02 -.103E-03 -.263E-03 0.429E-03
0.826E+02 -.148E+03 -.686E+03 -.950E+02 0.170E+03 0.659E+03 0.123E+02 -.225E+02 0.268E+02 -.232E-03 -.792E-04 0.162E-03
-.107E+03 0.102E+03 -.913E+03 0.102E+03 -.137E+03 0.929E+03 0.550E+01 0.348E+02 -.154E+02 0.313E-03 -.609E-03 0.182E-03
0.152E+03 -.133E+03 -.857E+03 -.183E+03 0.151E+03 0.841E+03 0.310E+02 -.180E+02 0.167E+02 -.220E-03 -.182E-03 0.242E-04
-.122E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.284E-04 -.542E-04 -.273E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.181E-04 -.879E-04 0.105E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.321E-04 0.272E-05 0.331E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.310E-04 0.809E-04 0.223E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.216E-04 0.330E-04 0.322E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.110E-04 -.823E-04 0.237E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.262E-04 0.414E-04 0.933E-04
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.152E-04 0.696E-04 0.328E-04
-.288E+02 0.414E+02 -.292E+02 0.340E+02 -.448E+02 0.248E+02 -.531E+01 0.341E+01 0.444E+01 0.330E-04 -.341E-04 -.342E-04
0.460E+02 0.545E+02 -.943E+02 -.518E+02 -.592E+02 0.909E+02 0.579E+01 0.467E+01 0.342E+01 -.376E-04 0.380E-04 0.740E-05
0.490E+02 -.750E+02 -.145E+03 -.540E+02 0.814E+02 0.144E+03 0.507E+01 -.644E+01 0.615E+00 0.148E-04 0.240E-04 -.239E-04
-.254E+02 0.748E+02 -.160E+03 0.277E+02 -.826E+02 0.160E+03 -.229E+01 0.778E+01 -.324E+00 -.203E-04 -.492E-05 0.649E-04
0.263E+02 -.518E+01 -.196E+03 -.306E+02 0.271E+01 0.203E+03 0.426E+01 0.247E+01 -.653E+01 -.473E-04 -.392E-04 0.596E-04
-.773E+02 -.530E+02 -.157E+03 0.836E+02 0.583E+02 0.157E+03 -.628E+01 -.536E+01 -.787E+00 0.370E-04 -.871E-04 -.226E-06
-.867E+01 -.925E+01 -.198E+03 0.113E+02 0.869E+01 0.206E+03 -.248E+01 0.471E+00 -.811E+01 -.364E-04 -.477E-04 -.157E-04
0.443E+02 -.717E+02 -.205E+03 -.470E+02 0.765E+02 0.212E+03 0.255E+01 -.450E+01 -.700E+01 -.280E-04 0.209E-04 0.582E-04
-----------------------------------------------------------------------------------------------
-.957E+02 -.811E+02 0.509E+02 -.128E-12 0.171E-12 0.398E-12 0.958E+02 0.811E+02 -.508E+02 0.397E-03 -.171E-02 0.901E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.030008 0.052884 0.012727
3.58959 1.21708 7.20073 -0.060660 -0.048616 0.029518
2.95958 0.87442 14.27704 0.085985 -0.006741 0.070362
0.92656 3.88259 3.51145 -0.024968 -0.001790 0.086659
0.85831 3.73111 10.84176 -0.140521 0.310090 -0.586662
3.37277 3.62283 5.36114 0.018749 0.009408 0.078619
3.32894 3.42052 12.59342 0.130752 0.028012 -0.206842
1.20356 6.15965 8.95365 -0.036511 -0.139618 0.104445
3.64701 6.09212 7.18926 0.034656 0.017402 0.115523
3.08794 5.81997 14.39734 0.091350 0.153676 -0.004238
1.05408 8.74028 3.43899 0.015856 0.001849 0.096445
0.80825 8.54511 10.86511 0.304308 -0.099047 -0.014026
3.45220 8.50379 5.35799 -0.001953 -0.043959 0.099052
3.31560 8.20026 12.62423 0.094010 -0.077436 -0.140295
6.03615 1.69686 9.06506 0.063298 -0.081130 -0.219682
8.42030 0.97298 7.22532 0.071231 0.002238 0.002624
7.91018 1.19957 14.45859 -0.128637 0.030335 0.058670
5.76205 3.60490 3.48479 0.010460 0.020656 0.083810
5.79472 4.14746 10.80471 -0.221447 0.873662 -0.267100
8.20043 3.39586 5.38124 0.032938 -0.003624 0.099902
8.11314 3.44736 12.56091 0.054518 0.053248 0.020009
6.10805 6.62384 9.02796 -0.060121 -0.076492 0.121409
8.48264 5.90085 7.15209 -0.012668 0.033168 0.092116
7.91457 6.40391 15.30535 0.088788 0.146590 0.062904
5.83325 8.48218 3.46283 -0.001444 0.014312 0.090783
5.69748 9.02149 10.85720 0.372968 -0.678746 0.568409
8.29882 8.29484 5.30974 0.010592 -0.015585 0.130829
8.13934 8.34265 12.77435 -0.029692 -0.055072 0.078270
9.39174 3.78129 15.24403 -0.003704 0.117948 -0.050578
5.27574 2.16848 15.29332 0.040735 -0.128889 -0.123823
5.91706 4.83199 16.88427 0.313930 -0.245732 -0.077348
0.64439 0.17696 2.42622 -0.011053 -0.009031 -0.033916
0.74100 0.30869 10.27768 -0.114785 -0.007491 -0.054539
2.88448 2.37469 6.29324 -0.005586 0.042121 -0.023142
2.97369 1.85081 12.96068 -0.069291 -0.116128 -0.031360
1.45151 2.64674 2.52576 0.005988 0.006999 -0.042901
1.46876 2.72366 9.72716 -0.030152 -0.087544 -0.029431
4.02164 4.79926 6.28100 0.008465 -0.111717 -0.062554
3.45667 4.31038 13.95295 -0.056820 -0.057439 -0.029914
4.47974 3.03892 4.31776 0.057296 -0.021612 -0.053305
4.31661 3.68215 11.26569 -0.556584 -0.651076 1.392232
2.11706 4.27240 4.55941 -0.073460 0.018717 -0.056983
1.87813 3.96134 12.05083 -0.018957 0.002364 0.016203
2.55190 0.71329 8.35220 0.035450 -0.000917 -0.024912
1.47176 0.72076 14.92415 -0.050018 0.030262 0.036043
0.08341 1.43866 7.87971 -0.021361 0.023100 -0.035459
8.73015 2.25957 15.41898 0.013204 -0.082547 0.014356
0.44175 5.09899 2.57529 0.004539 -0.002207 -0.020292
0.63773 5.16482 10.10864 -0.229654 0.110043 -0.326429
2.95125 7.26048 6.28911 -0.024726 0.085049 -0.071411
3.65264 6.71620 13.14857 -0.122604 -0.079130 -0.035664
1.56248 7.45987 2.50371 0.002047 -0.013326 -0.035302
1.35048 7.61258 9.66019 -0.039234 0.092581 0.051491
4.05657 9.69745 6.29069 0.016657 -0.063471 -0.045417
3.63532 9.20478 13.85903 0.006746 0.115285 0.077618
4.59099 7.91576 4.35308 0.063369 0.008229 -0.046676
4.23281 8.50859 11.33557 0.366285 0.232476 -0.430397
2.22236 9.13945 4.50719 -0.070665 0.020862 -0.059039
1.77013 8.44330 12.17949 -0.160464 0.072760 -0.073772
2.64685 5.65476 8.40204 0.019461 0.022022 -0.054783
0.22681 6.28753 7.66557 0.005896 0.043898 -0.053584
9.01688 5.27072 15.89123 0.033295 0.134523 0.012885
5.38392 9.65427 2.45359 0.028460 -0.018842 -0.030169
5.55520 0.81078 10.34841 0.087425 -0.050942 0.251978
7.91224 1.92803 6.01403 -0.024052 0.065327 -0.030506
7.61544 1.95560 13.02873 -0.011726 -0.001149 0.010529
6.28554 2.33641 2.54176 -0.006875 -0.006181 -0.034727
6.36658 3.19261 9.61539 0.066990 -0.051745 0.193912
8.51294 4.36385 6.64820 -0.006181 -0.108497 -0.089923
8.93117 4.18915 13.73128 -0.018463 -0.038529 -0.014254
9.44878 3.23774 4.36018 0.093988 -0.016607 -0.078551
9.16950 3.21020 11.41731 1.152282 -0.303545 -1.789835
6.92645 3.97821 4.56292 -0.071918 0.021835 -0.052782
6.82761 4.26010 12.05861 0.001334 0.011890 -0.013770
7.34095 0.97883 8.43504 -0.099433 0.030655 0.065781
6.49900 1.00956 15.29104 -0.136769 0.120783 0.007243
4.89956 1.84076 7.92183 0.038314 0.014304 0.052027
3.83599 1.44887 15.54041 0.019884 0.057710 -0.069104
5.34721 4.79373 2.48188 0.013846 0.009261 -0.048790
5.67529 5.67096 10.26805 -0.177479 0.032008 -0.320812
7.99725 6.80777 5.89551 -0.018709 0.075230 -0.070434
8.03654 6.99940 13.74721 -0.043329 -0.002568 0.135560
6.32564 7.19929 2.52386 0.009285 0.001200 -0.032006
6.26555 8.12359 9.63228 -0.010344 0.121830 -0.053682
8.61515 9.23336 6.60173 0.005331 -0.075788 -0.064204
8.60599 9.53681 13.91915 -0.014996 -0.012462 0.009108
9.54610 8.16156 4.28925 0.094840 -0.005375 -0.075320
9.07397 8.10290 11.39116 -0.873870 0.244098 1.921584
7.02883 8.89158 4.49465 -0.086675 0.052707 -0.078783
6.70414 8.84837 12.17131 -0.052641 0.035180 -0.048780
7.51065 6.08997 8.43386 0.003934 -0.015696 -0.032243
6.48445 5.65633 15.56415 0.032459 -0.018681 0.028721
5.01577 6.66898 7.83504 -0.033508 0.015735 -0.084266
3.91434 6.00303 15.78699 0.086586 -0.224261 -0.441596
5.38416 3.36863 16.36125 0.120748 0.066496 0.135197
5.28512 2.69378 13.72103 0.043341 -0.066085 0.141652
8.11021 7.62638 16.39405 0.005879 -0.001560 -0.111047
1.17474 3.56835 15.75168 0.006416 0.048606 -0.012802
1.55042 6.32497 14.60443 -0.138322 0.028516 -0.079395
7.16959 4.39965 17.90460 -0.022435 0.031153 -0.160245
4.91799 5.65214 17.91932 -0.150424 0.016748 -0.109930
0.95210 1.12076 2.52247 -0.001241 -0.004023 0.005318
1.89314 2.93082 1.70904 0.006436 -0.012038 0.018998
0.88183 5.99330 2.57623 -0.000943 -0.008033 0.010751
1.99364 7.70856 1.66965 0.000751 -0.009559 0.034474
5.71907 0.84666 2.54068 0.000773 -0.013314 -0.012440
6.66177 2.60193 1.68657 0.001376 -0.006244 0.023700
5.72170 5.71592 2.54705 0.005163 -0.006666 0.008085
6.71525 7.45201 1.67072 0.007479 -0.012523 0.030628
5.97558 2.24474 13.17773 -0.087738 0.058152 0.064778
0.79485 0.16452 14.49375 -0.062680 -0.041562 -0.026247
7.49783 8.37752 16.29379 0.080668 -0.032632 0.054223
1.43046 2.62252 15.77686 0.014160 0.004785 0.005086
1.06389 6.01369 15.39036 -0.031234 0.001031 0.005179
7.88882 5.04820 17.98264 0.078166 -0.035641 -0.013041
5.22116 5.58376 18.83332 0.173194 -0.085876 0.312590
3.60479 6.51238 16.54036 -0.163599 0.200725 0.270449
-----------------------------------------------------------------------------------
total drift: 0.050541 -0.032335 0.075726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4626213570 eV
energy without entropy= -846.6118246021 energy(sigma->0) = -846.51235577
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.509 2.135
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.628 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.043
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 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.929 0.454 1.999
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.428 1.912
29 0.623 0.957 0.475 2.055
30 0.622 0.963 0.484 2.070
31 0.615 0.933 0.457 2.006
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.219
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.237 2.963 0.006 4.206
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
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 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.949 0.006 4.195
77 1.231 3.006 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.960 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.990 0.010 4.240
95 1.228 2.999 0.004 4.230
96 1.247 2.974 0.010 4.231
97 1.244 2.949 0.011 4.204
98 1.246 2.956 0.011 4.213
99 1.243 2.964 0.010 4.218
100 1.246 2.945 0.011 4.202
101 1.248 2.952 0.011 4.211
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 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.153 0.006 0.000 0.160
116 0.156 0.006 0.000 0.163
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.29 16.10 363.52
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1108.740
User time (sec): 918.234
System time (sec): 190.506
Elapsed time (sec): 1109.209
Maximum memory used (kb): 946260.
Average memory used (kb): N/A
Minor page faults: 316358
Major page faults: 0
Voluntary context switches: 24610