iterations/neb0_image08_iter44_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 10:21:00
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 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.597 0.615- 39 1.62 94 1.62 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.62 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.657 0.653- 92 1.63 97 1.65 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.608 0.495 0.721- 95 1.64 92 1.65 100 1.66 101 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 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.407 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 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 0.867 0.520- 14 1.63 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.925 0.541 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.104 0.653- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.825 0.718 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.581 0.665- 24 1.63 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.98 10 1.62
95 0.552 0.346 0.698- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.99 30 1.66
97 0.832 0.783 0.700- 112 0.97 24 1.65
98 0.120 0.366 0.672- 113 0.98 29 1.62
99 0.159 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.580 0.765- 116 0.98 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.613 0.230 0.563- 96 0.99
111 0.082 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.269 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.518 0.768- 100 0.97
116 0.536 0.573 0.804- 101 0.98
117 0.370 0.669 0.706- 94 0.98
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
0.303709730 0.089672370 0.609401950
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341651410 0.350978580 0.537489010
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316744560 0.597204200 0.614532450
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340300540 0.841700210 0.538790140
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811686940 0.123137520 0.617189650
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832611620 0.353832460 0.536143990
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.811926490 0.657271660 0.653400740
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835206180 0.856271670 0.545263280
0.963805730 0.388046460 0.650683700
0.541319150 0.222883660 0.652863510
0.608302240 0.495284710 0.720575340
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305109660 0.189975590 0.553191000
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354617160 0.442223580 0.595478920
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192723790 0.406532280 0.514392510
0.261885800 0.073200270 0.356510000
0.150914810 0.074002010 0.637063220
0.008559350 0.147641230 0.336342060
0.895980300 0.231870760 0.658167860
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374713310 0.689310310 0.561133590
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373086620 0.944675660 0.591553640
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181615550 0.866519740 0.519893560
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925370360 0.540955420 0.678342960
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781467230 0.200731990 0.556130820
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916559180 0.429900110 0.586109860
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700669010 0.437197190 0.514712930
0.753356380 0.100451130 0.360046030
0.666837320 0.103852550 0.652740750
0.502812360 0.188906410 0.338139770
0.393705660 0.148803410 0.663354300
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.824621190 0.718251080 0.586865050
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.883015130 0.978700980 0.594174940
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687929120 0.908064870 0.519508920
0.770772090 0.624976230 0.359995680
0.665510200 0.580538080 0.664560350
0.514737690 0.684396840 0.334435130
0.402023650 0.615278570 0.673405440
0.552495630 0.345808520 0.698404650
0.542325230 0.276507870 0.585718950
0.832468370 0.782746020 0.699762420
0.120470520 0.366268760 0.672336760
0.158967150 0.649114350 0.623360600
0.735622510 0.451704310 0.764124250
0.504156500 0.580145000 0.764581860
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
0.613162410 0.230376690 0.562503640
0.081516820 0.016846870 0.618647010
0.769521490 0.859765280 0.695528730
0.146784580 0.269240710 0.673428080
0.109114080 0.617189910 0.656932900
0.809613300 0.518164670 0.767551040
0.536293740 0.572758500 0.804170790
0.369689280 0.668655820 0.706214640
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
0.30370973 0.08967237 0.60940195
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34165141 0.35097858 0.53748901
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31674456 0.59720420 0.61453245
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34030054 0.84170021 0.53879014
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81168694 0.12313752 0.61718965
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83261162 0.35383246 0.53614399
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81192649 0.65727166 0.65340074
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83520618 0.85627167 0.54526328
0.96380573 0.38804646 0.65068370
0.54131915 0.22288366 0.65286351
0.60830224 0.49528471 0.72057534
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30510966 0.18997559 0.55319100
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35461716 0.44222358 0.59547892
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19272379 0.40653228 0.51439251
0.26188580 0.07320027 0.35651000
0.15091481 0.07400201 0.63706322
0.00855935 0.14764123 0.33634206
0.89598030 0.23187076 0.65816786
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37471331 0.68931031 0.56113359
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37308662 0.94467566 0.59155364
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18161555 0.86651974 0.51989356
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92537036 0.54095542 0.67834296
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78146723 0.20073199 0.55613082
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91655918 0.42990011 0.58610986
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70066901 0.43719719 0.51471293
0.75335638 0.10045113 0.36004603
0.66683732 0.10385255 0.65274075
0.50281236 0.18890641 0.33813977
0.39370566 0.14880341 0.66335430
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82462119 0.71825108 0.58686505
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88301513 0.97870098 0.59417494
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68792912 0.90806487 0.51950892
0.77077209 0.62497623 0.35999568
0.66551020 0.58053808 0.66456035
0.51473769 0.68439684 0.33443513
0.40202365 0.61527857 0.67340544
0.55249563 0.34580852 0.69840465
0.54232523 0.27650787 0.58571895
0.83246837 0.78274602 0.69976242
0.12047052 0.36626876 0.67233676
0.15896715 0.64911435 0.62336060
0.73562251 0.45170431 0.76412425
0.50415650 0.58014500 0.76458186
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
0.61316241 0.23037669 0.56250364
0.08151682 0.01684687 0.61864701
0.76952149 0.85976528 0.69552873
0.14678458 0.26924071 0.67342808
0.10911408 0.61718991 0.65693290
0.80961330 0.51816467 0.76755104
0.53629374 0.57275850 0.80417079
0.36968928 0.66865582 0.70621464
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95944480 0.87379627 14.27687388
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32916067 3.42004760 12.59212053
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08646035 5.81934883 14.39706959
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31599736 8.20179619 12.62260299
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90933728 1.19989140 14.45932162
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11323406 3.44785672 12.56060983
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91167154 6.40466538 15.30766345
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13851628 8.34378516 12.77425364
9.39163145 3.78124888 15.24400950
5.27478702 2.17184971 15.29507740
5.92749168 4.82621271 16.88140848
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97308616 1.85118294 12.95998173
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45550308 4.30916808 13.95068958
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87796228 3.96138063 12.05102312
2.55189904 0.71328685 8.35220220
1.47056220 0.72109927 14.92491326
0.08340505 1.43866339 7.87971415
8.73071876 2.25942288 15.41934601
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65132640 6.71686024 13.14605818
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63547541 9.20522193 13.85872938
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76972004 8.44364563 12.17989996
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01710491 5.27124272 15.89200180
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61486676 1.95599674 13.02885489
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93124595 4.18908424 13.73119424
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82754305 4.26018932 12.05852982
7.34094564 0.97882796 8.43504318
6.49787623 1.01197248 15.29220141
4.89956454 1.84076451 7.92183033
3.83639394 1.44998804 15.54085227
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.03537275 6.99886836 13.74888659
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.60438199 9.53677553 13.92014036
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70340148 8.84847467 12.17088873
7.51064989 6.08996838 8.43386359
6.48494435 5.65694882 15.56910722
5.01576877 6.66898182 7.83503921
3.91744709 5.99547128 15.77632716
5.38369422 3.36966888 16.36200065
5.28459059 2.69438117 13.72203613
8.11183819 7.62732770 16.39381005
1.17390330 3.56904000 15.75129047
1.54902678 6.32517794 14.60389266
7.16814114 4.40155134 17.90165841
4.91266227 5.65311853 17.91237915
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
5.97485074 2.24486419 13.17815528
0.79432598 0.16416129 14.49346418
7.49846365 8.37782801 16.29462452
1.43031592 2.62356764 15.77685756
1.06324251 6.01409598 15.39041376
7.88913107 5.04916236 17.98194015
5.22581782 5.58114211 18.83985593
3.60237064 6.51559628 16.54497060
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.4236651E+04 (-0.2386249E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -76196.94735189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94563479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00417695
eigenvalues EBANDS = -1929.38820318
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.65066084 eV
energy without entropy = 4236.65483780 energy(sigma->0) = 4236.65205316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4664650E+04 (-0.4565683E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -76196.94735189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94563479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00990280
eigenvalues EBANDS = -6594.05205607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.99911229 eV
energy without entropy = -428.00901509 energy(sigma->0) = -428.00241323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5148095E+03 (-0.5126032E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -76196.94735189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94563479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.15731458
eigenvalues EBANDS = -7109.00900175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80864620 eV
energy without entropy = -942.96596078 energy(sigma->0) = -942.86108439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1228454E+02 (-0.1223826E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -76196.94735189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94563479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16387172
eigenvalues EBANDS = -7121.30010187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09318917 eV
energy without entropy = -955.25706089 energy(sigma->0) = -955.14781308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4049440E+00 (-0.4044142E+00)
number of electron 560.0000520 magnetization
augmentation part 51.8813648 magnetization
Broyden mixing:
rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01
rms(prec ) = 0.84372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -76196.94735189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.94563479
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16294222
eigenvalues EBANDS = -7121.70411639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.49813320 eV
energy without entropy = -955.66107542 energy(sigma->0) = -955.55244727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079550E+03 (-0.4711025E+02)
number of electron 560.0000434 magnetization
augmentation part 42.2431165 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -77523.97424893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77236052
PAW double counting = 45894.64910582 -45498.01432381
entropy T*S EENTRO = 0.07638414
eigenvalues EBANDS = -5746.75441200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.54312160 eV
energy without entropy = -847.61950574 energy(sigma->0) = -847.56858298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.6235420E+00 (-0.1474406E+01)
number of electron 560.0000432 magnetization
augmentation part 41.5598137 magnetization
Broyden mixing:
rms(total) = 0.14813E+01 rms(broyden)= 0.14811E+01
rms(prec ) = 0.15109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2657 1.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -77742.13159512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90848697
PAW double counting = 65485.51619733 -65088.55871875
entropy T*S EENTRO = 0.11407885
eigenvalues EBANDS = -5539.47004153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91957958 eV
energy without entropy = -847.03365844 energy(sigma->0) = -846.95760587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2824669E+00 (-0.2145830E+00)
number of electron 560.0000437 magnetization
augmentation part 41.7764988 magnetization
Broyden mixing:
rms(total) = 0.60069E+00 rms(broyden)= 0.60061E+00
rms(prec ) = 0.61970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
1.0768 1.0768 2.3051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -77852.02542997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99969044
PAW double counting = 75941.43988851 -75544.50280605
entropy T*S EENTRO = 0.01483660
eigenvalues EBANDS = -5433.26530491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63711271 eV
energy without entropy = -846.65194931 energy(sigma->0) = -846.64205824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.1260704E+00 (-0.6624851E-01)
number of electron 560.0000435 magnetization
augmentation part 41.6992569 magnetization
Broyden mixing:
rms(total) = 0.13850E+00 rms(broyden)= 0.13823E+00
rms(prec ) = 0.15430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.4883 1.1369 1.1369 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -77968.21471428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.07235211
PAW double counting = 82655.67254833 -82259.27706911
entropy T*S EENTRO = 0.07970293
eigenvalues EBANDS = -5321.54587495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51104232 eV
energy without entropy = -846.59074525 energy(sigma->0) = -846.53760996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.2213917E-01 (-0.1439410E-01)
number of electron 560.0000437 magnetization
augmentation part 41.6686808 magnetization
Broyden mixing:
rms(total) = 0.13706E+00 rms(broyden)= 0.13647E+00
rms(prec ) = 0.16150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.4966 1.2978 1.0466 0.9093 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -77998.56055195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14740795
PAW double counting = 83176.83934080 -82780.46445450
entropy T*S EENTRO = 0.12421432
eigenvalues EBANDS = -5292.27687245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48890315 eV
energy without entropy = -846.61311748 energy(sigma->0) = -846.53030793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.1158763E-01 (-0.8626211E-02)
number of electron 560.0000434 magnetization
augmentation part 41.6641166 magnetization
Broyden mixing:
rms(total) = 0.12295E+00 rms(broyden)= 0.12225E+00
rms(prec ) = 0.13820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.5325 1.2660 1.0806 0.7452 0.7452 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78009.88206117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26722558
PAW double counting = 83037.64974039 -82641.24034960
entropy T*S EENTRO = 0.13009572
eigenvalues EBANDS = -5281.10397910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47731552 eV
energy without entropy = -846.60741124 energy(sigma->0) = -846.52068076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.5541312E-02 (-0.1103347E-01)
number of electron 560.0000434 magnetization
augmentation part 41.6674511 magnetization
Broyden mixing:
rms(total) = 0.79474E-01 rms(broyden)= 0.78891E-01
rms(prec ) = 0.10028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
2.5555 1.5127 1.0472 0.9922 0.9922 0.3391 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78017.34567485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35787961
PAW double counting = 83020.67969966 -82624.24882339
entropy T*S EENTRO = 0.13039862
eigenvalues EBANDS = -5273.74726651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47177421 eV
energy without entropy = -846.60217283 energy(sigma->0) = -846.51524041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1472548E-01 (-0.6437498E-02)
number of electron 560.0000434 magnetization
augmentation part 41.6683298 magnetization
Broyden mixing:
rms(total) = 0.55205E-01 rms(broyden)= 0.54748E-01
rms(prec ) = 0.67699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.5747 1.5509 1.0540 1.0540 1.0603 0.5590 0.2970 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78028.80795036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48273163
PAW double counting = 82781.43947480 -82384.95152683
entropy T*S EENTRO = 0.13558667
eigenvalues EBANDS = -5262.45737730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45704872 eV
energy without entropy = -846.59263539 energy(sigma->0) = -846.50224428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.4345155E-02 (-0.2859294E-02)
number of electron 560.0000435 magnetization
augmentation part 41.6680227 magnetization
Broyden mixing:
rms(total) = 0.30339E-01 rms(broyden)= 0.30162E-01
rms(prec ) = 0.42542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.5018 2.4155 1.0443 1.0443 0.8815 0.8815 0.5136 0.2973 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78038.58874346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56099852
PAW double counting = 82687.65911195 -82291.14503136
entropy T*S EENTRO = 0.14001702
eigenvalues EBANDS = -5252.78106890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45270357 eV
energy without entropy = -846.59272059 energy(sigma->0) = -846.49937591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.4222773E-03 (-0.2979742E-02)
number of electron 560.0000434 magnetization
augmentation part 41.6676799 magnetization
Broyden mixing:
rms(total) = 0.50794E-01 rms(broyden)= 0.50467E-01
rms(prec ) = 0.65466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.5198 2.3260 1.0380 1.0380 0.9780 0.9780 0.6544 0.3422 0.3422 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78054.75052745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66335902
PAW double counting = 82437.87526741 -82041.30702204
entropy T*S EENTRO = 0.14573642
eigenvalues EBANDS = -5236.78110731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45228129 eV
energy without entropy = -846.59801771 energy(sigma->0) = -846.50086010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3634898E-02 (-0.8803969E-03)
number of electron 560.0000434 magnetization
augmentation part 41.6662319 magnetization
Broyden mixing:
rms(total) = 0.23617E-01 rms(broyden)= 0.23543E-01
rms(prec ) = 0.32261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
2.5910 2.4230 1.2043 1.2043 1.0733 1.0733 0.7050 0.7050 0.3549 0.3221
0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78059.42800284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68679281
PAW double counting = 82447.43228799 -82050.86053083
entropy T*S EENTRO = 0.14468929
eigenvalues EBANDS = -5232.12589547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44864639 eV
energy without entropy = -846.59333568 energy(sigma->0) = -846.49687616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1051044E-02 (-0.4919496E-03)
number of electron 560.0000435 magnetization
augmentation part 41.6664491 magnetization
Broyden mixing:
rms(total) = 0.11997E-01 rms(broyden)= 0.11873E-01
rms(prec ) = 0.17935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
2.7429 2.4597 1.1777 1.1777 1.1260 1.1260 0.7605 0.7605 0.5802 0.3340
0.3340 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78071.68235338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73926740
PAW double counting = 82431.68008164 -82035.08833521
entropy T*S EENTRO = 0.14566136
eigenvalues EBANDS = -5219.94603191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44969744 eV
energy without entropy = -846.59535879 energy(sigma->0) = -846.49825122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.1649789E-02 (-0.1944491E-03)
number of electron 560.0000435 magnetization
augmentation part 41.6675918 magnetization
Broyden mixing:
rms(total) = 0.12482E-01 rms(broyden)= 0.12420E-01
rms(prec ) = 0.16673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
3.0645 2.5877 1.3041 1.3041 1.1405 1.1405 0.8047 0.8047 0.6033 0.6033
0.3313 0.3313 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78078.51255781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76451987
PAW double counting = 82428.11173644 -82031.51281696
entropy T*S EENTRO = 0.14692767
eigenvalues EBANDS = -5213.15116909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45134723 eV
energy without entropy = -846.59827490 energy(sigma->0) = -846.50032312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.2472120E-02 (-0.1858477E-03)
number of electron 560.0000434 magnetization
augmentation part 41.6666142 magnetization
Broyden mixing:
rms(total) = 0.10032E-01 rms(broyden)= 0.99618E-02
rms(prec ) = 0.13761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
3.6800 2.5947 1.4370 1.3609 1.3609 1.1588 0.7876 0.7876 0.7889 0.7889
0.5130 0.3329 0.3329 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78085.76674982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79031390
PAW double counting = 82403.64012611 -82007.03526446
entropy T*S EENTRO = 0.14892389
eigenvalues EBANDS = -5205.93318163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45381935 eV
energy without entropy = -846.60274323 energy(sigma->0) = -846.50346064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3197977E-02 (-0.1143437E-03)
number of electron 560.0000434 magnetization
augmentation part 41.6662804 magnetization
Broyden mixing:
rms(total) = 0.59708E-02 rms(broyden)= 0.59581E-02
rms(prec ) = 0.78569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
4.1503 2.6032 2.2710 1.1385 1.1385 1.0228 1.0228 0.7618 0.7618 0.7675
0.7675 0.5007 0.3328 0.3328 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78092.01101238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80582187
PAW double counting = 82434.16732662 -82037.56374010
entropy T*S EENTRO = 0.14864807
eigenvalues EBANDS = -5199.70607407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45701732 eV
energy without entropy = -846.60566540 energy(sigma->0) = -846.50656668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2034507E-02 (-0.5141040E-04)
number of electron 560.0000434 magnetization
augmentation part 41.6662158 magnetization
Broyden mixing:
rms(total) = 0.64128E-02 rms(broyden)= 0.63625E-02
rms(prec ) = 0.82537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
4.4320 2.6492 2.2823 1.2439 1.2439 1.0279 1.0279 0.8392 0.8392 0.7498
0.7498 0.6776 0.5189 0.3328 0.3328 0.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78095.43379502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81219223
PAW double counting = 82463.54256666 -82066.94300588
entropy T*S EENTRO = 0.14870909
eigenvalues EBANDS = -5196.28773157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45905183 eV
energy without entropy = -846.60776092 energy(sigma->0) = -846.50862153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1231815E-02 (-0.3091830E-04)
number of electron 560.0000434 magnetization
augmentation part 41.6659058 magnetization
Broyden mixing:
rms(total) = 0.31484E-02 rms(broyden)= 0.31324E-02
rms(prec ) = 0.39958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
5.3247 2.6556 2.4239 1.3505 1.3505 1.1174 1.1174 0.9787 0.9787 0.7166
0.7166 0.6655 0.6655 0.5008 0.3328 0.3328 0.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78097.44892877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81601205
PAW double counting = 82465.16577460 -82068.56842137
entropy T*S EENTRO = 0.14918956
eigenvalues EBANDS = -5194.27592238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46028365 eV
energy without entropy = -846.60947320 energy(sigma->0) = -846.51001350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1129671E-02 (-0.1006752E-04)
number of electron 560.0000434 magnetization
augmentation part 41.6656054 magnetization
Broyden mixing:
rms(total) = 0.19101E-02 rms(broyden)= 0.18958E-02
rms(prec ) = 0.23404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
6.0473 2.6900 2.5330 1.7473 1.1689 1.1689 1.0348 1.0348 0.9954 0.9954
0.7103 0.7103 0.6608 0.6608 0.3328 0.3328 0.3255 0.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78099.13510881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81850839
PAW double counting = 82468.26392584 -82071.66850524
entropy T*S EENTRO = 0.14913714
eigenvalues EBANDS = -5192.59138330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46141332 eV
energy without entropy = -846.61055045 energy(sigma->0) = -846.51112570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.4481386E-03 (-0.4469278E-05)
number of electron 560.0000434 magnetization
augmentation part 41.6656540 magnetization
Broyden mixing:
rms(total) = 0.11637E-02 rms(broyden)= 0.11576E-02
rms(prec ) = 0.14652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
6.8711 2.8535 2.5937 1.6353 1.6353 1.2804 1.0437 1.0437 1.0009 0.9426
0.9426 0.7097 0.7097 0.6615 0.6615 0.3328 0.3328 0.3255 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78099.69991889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81684526
PAW double counting = 82469.45638729 -82072.86109402
entropy T*S EENTRO = 0.14908331
eigenvalues EBANDS = -5192.02517706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46186146 eV
energy without entropy = -846.61094476 energy(sigma->0) = -846.51155589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2876219E-03 (-0.2648771E-05)
number of electron 560.0000434 magnetization
augmentation part 41.6659044 magnetization
Broyden mixing:
rms(total) = 0.72033E-03 rms(broyden)= 0.71616E-03
rms(prec ) = 0.86214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
7.4594 3.1698 2.5915 2.2279 1.5600 1.1396 1.1396 0.9972 0.9972 1.0043
0.8973 0.8973 0.7183 0.7183 0.6564 0.6564 0.3328 0.3328 0.3255 0.5011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78099.90765960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81481461
PAW double counting = 82470.42013350 -82073.82459395
entropy T*S EENTRO = 0.14890091
eigenvalues EBANDS = -5191.81575722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46214908 eV
energy without entropy = -846.61104999 energy(sigma->0) = -846.51178271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1314814E-03 (-0.1047419E-05)
number of electron 560.0000434 magnetization
augmentation part 41.6658182 magnetization
Broyden mixing:
rms(total) = 0.62974E-03 rms(broyden)= 0.62904E-03
rms(prec ) = 0.71733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
7.5339 3.4456 2.5907 1.9846 1.9846 1.1960 1.1960 1.0627 1.0627 0.9269
0.9269 0.9634 0.7278 0.7278 0.6586 0.6586 0.6895 0.3328 0.3328 0.3255
0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78100.00455455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81543313
PAW double counting = 82469.19951160 -82072.60412887
entropy T*S EENTRO = 0.14884209
eigenvalues EBANDS = -5191.71939663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46228056 eV
energy without entropy = -846.61112265 energy(sigma->0) = -846.51189459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4641926E-04 (-0.6639857E-06)
number of electron 560.0000434 magnetization
augmentation part 41.6657131 magnetization
Broyden mixing:
rms(total) = 0.48451E-03 rms(broyden)= 0.48370E-03
rms(prec ) = 0.59926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
7.4415 3.5123 2.5642 2.1246 2.1246 1.2538 1.2538 1.0652 1.0652 0.9091
0.9091 0.9487 0.7226 0.7226 0.7391 0.7391 0.6526 0.6526 0.3328 0.3328
0.3255 0.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78100.01981980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81601469
PAW double counting = 82469.55342720 -82072.95820210
entropy T*S EENTRO = 0.14881267
eigenvalues EBANDS = -5191.70457229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46232698 eV
energy without entropy = -846.61113965 energy(sigma->0) = -846.51193120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1545642E-04 (-0.2233527E-06)
number of electron 560.0000434 magnetization
augmentation part 41.6657313 magnetization
Broyden mixing:
rms(total) = 0.35946E-03 rms(broyden)= 0.35930E-03
rms(prec ) = 0.44090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
7.6689 3.8670 2.5293 2.2588 2.2588 1.2878 1.2878 1.1207 1.1207 1.0885
1.0885 0.9213 0.9213 0.7185 0.7185 0.7830 0.7830 0.6658 0.6658 0.3328
0.3328 0.3255 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78100.00901291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81589259
PAW double counting = 82468.90235024 -82072.30689104
entropy T*S EENTRO = 0.14881038
eigenvalues EBANDS = -5191.71550435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46234243 eV
energy without entropy = -846.61115281 energy(sigma->0) = -846.51194589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1764979E-04 (-0.1251547E-06)
number of electron 560.0000434 magnetization
augmentation part 41.6657501 magnetization
Broyden mixing:
rms(total) = 0.19694E-03 rms(broyden)= 0.19643E-03
rms(prec ) = 0.24113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
7.9251 4.1258 2.6334 2.6334 1.8805 1.8805 1.2551 1.2551 1.0131 1.0131
1.0914 1.0914 0.7186 0.7186 0.8591 0.8591 0.8743 0.8743 0.6610 0.6610
0.5011 0.3328 0.3328 0.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78100.01930774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81585763
PAW double counting = 82468.22979286 -82071.63417088
entropy T*S EENTRO = 0.14879838
eigenvalues EBANDS = -5191.70534298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46236008 eV
energy without entropy = -846.61115846 energy(sigma->0) = -846.51195954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6269467E-05 (-0.9785601E-07)
number of electron 560.0000434 magnetization
augmentation part 41.6657501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46089.98484167
-Hartree energ DENC = -78100.03008099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81577199
PAW double counting = 82467.89458394 -82071.29883860
entropy T*S EENTRO = 0.14880026
eigenvalues EBANDS = -5191.69461561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46236635 eV
energy without entropy = -846.61116661 energy(sigma->0) = -846.51196644
--------------------------------------------------------------------------------------------------------
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 -90.1037 2 -90.1132 3 -90.1387 4 -89.9178 5 -89.9679
6 -90.1049 7 -90.2539 8 -90.0445 9 -90.0641 10 -89.6208
11 -89.9175 12 -90.2492 13 -90.1026 14 -90.0113 15 -90.2238
16 -90.0741 17 -90.9741 18 -89.9213 19 -90.1767 20 -90.0733
21 -90.2508 22 -90.0129 23 -89.9969 24 -90.5400 25 -89.9224
26 -90.3468 27 -90.0842 28 -91.0903 29 -90.5962 30 -90.4505
31 -90.2115 32 -75.4720 33 -76.1138 34 -75.9867 35 -76.0382
36 -76.4653 37 -75.9461 38 -75.9793 39 -75.6503 40 -75.9854
41 -76.0837 42 -76.0064 43 -75.7270 44 -75.9763 45 -76.2608
46 -75.9514 47 -76.5235 48 -75.4538 49 -75.9347 50 -75.9397
51 -75.8271 52 -76.4523 53 -76.0608 54 -75.9982 55 -76.1269
56 -75.9925 57 -76.0953 58 -76.0024 59 -76.1693 60 -75.9370
61 -75.9088 62 -76.3234 63 -75.4606 64 -76.2711 65 -75.9485
66 -76.7184 67 -76.4972 68 -76.2022 69 -75.9470 70 -76.3653
71 -76.0051 72 -76.1939 73 -75.9984 74 -76.3361 75 -76.0180
76 -76.4735 77 -76.0658 78 -76.1599 79 -75.4579 80 -75.8737
81 -75.9278 82 -76.3549 83 -76.5025 84 -75.9955 85 -75.9776
86 -76.7479 87 -76.0147 88 -76.3539 89 -76.0106 90 -76.2556
91 -75.9483 92 -76.0093 93 -75.9609 94 -75.8298 95 -76.2798
96 -76.2329 97 -76.1164 98 -76.1634 99 -75.7171 100 -75.7617
101 -76.0024 102 -38.9512 103 -40.6955 104 -38.9642 105 -40.6752
106 -38.9331 107 -40.7211 108 -38.9511 109 -40.7283 110 -40.1734
111 -40.2565 112 -40.3697 113 -40.0390 114 -39.8576 115 -40.0659
116 -40.1324 117 -39.9069
E-fermi : -2.3027 XC(G=0): -6.1305 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1969 2.00000
2 -21.6849 2.00000
3 -21.6180 2.00000
4 -21.5170 2.00000
5 -21.4882 2.00000
6 -21.3838 2.00000
7 -21.3748 2.00000
8 -21.3435 2.00000
9 -21.3113 2.00000
10 -21.2770 2.00000
11 -21.2688 2.00000
12 -21.2510 2.00000
13 -21.1907 2.00000
14 -21.1050 2.00000
15 -21.0182 2.00000
16 -20.9628 2.00000
17 -20.9259 2.00000
18 -20.9068 2.00000
19 -20.8203 2.00000
20 -20.8133 2.00000
21 -20.7705 2.00000
22 -20.7635 2.00000
23 -20.7458 2.00000
24 -20.6905 2.00000
25 -20.5840 2.00000
26 -20.5047 2.00000
27 -20.4486 2.00000
28 -20.4078 2.00000
29 -20.3468 2.00000
30 -20.3256 2.00000
31 -20.3058 2.00000
32 -20.2758 2.00000
33 -20.2364 2.00000
34 -20.1786 2.00000
35 -20.1703 2.00000
36 -20.1139 2.00000
37 -20.0909 2.00000
38 -20.0788 2.00000
39 -20.0513 2.00000
40 -20.0209 2.00000
41 -19.9924 2.00000
42 -19.9313 2.00000
43 -19.9132 2.00000
44 -19.9062 2.00000
45 -19.8751 2.00000
46 -19.8392 2.00000
47 -19.8271 2.00000
48 -19.7930 2.00000
49 -19.7613 2.00000
50 -19.7420 2.00000
51 -19.7351 2.00000
52 -19.7293 2.00000
53 -19.7051 2.00000
54 -19.6848 2.00000
55 -19.6817 2.00000
56 -19.6667 2.00000
57 -19.6630 2.00000
58 -19.6528 2.00000
59 -19.6357 2.00000
60 -19.6343 2.00000
61 -19.6290 2.00000
62 -19.6172 2.00000
63 -19.6140 2.00000
64 -19.5987 2.00000
65 -19.5815 2.00000
66 -19.5652 2.00000
67 -19.5523 2.00000
68 -19.5453 2.00000
69 -19.5423 2.00000
70 -19.4108 2.00000
71 -11.5319 2.00000
72 -11.1011 2.00000
73 -11.0084 2.00000
74 -10.7629 2.00000
75 -10.7588 2.00000
76 -10.7212 2.00000
77 -10.7004 2.00000
78 -10.6646 2.00000
79 -10.6224 2.00000
80 -10.5083 2.00000
81 -10.3265 2.00000
82 -9.9634 2.00000
83 -9.9479 2.00000
84 -9.8852 2.00000
85 -9.7748 2.00000
86 -9.7658 2.00000
87 -9.7449 2.00000
88 -9.6932 2.00000
89 -9.6814 2.00000
90 -9.5806 2.00000
91 -9.5565 2.00000
92 -9.2487 2.00000
93 -9.0026 2.00000
94 -8.8971 2.00000
95 -8.8683 2.00000
96 -8.7931 2.00000
97 -8.7396 2.00000
98 -8.7201 2.00000
99 -8.6237 2.00000
100 -8.5994 2.00000
101 -8.5600 2.00000
102 -8.5071 2.00000
103 -8.4265 2.00000
104 -8.3130 2.00000
105 -8.2800 2.00000
106 -8.2411 2.00000
107 -8.1618 2.00000
108 -8.1235 2.00000
109 -8.0204 2.00000
110 -8.0125 2.00000
111 -8.0032 2.00000
112 -7.9837 2.00000
113 -7.9039 2.00000
114 -7.8807 2.00000
115 -7.8744 2.00000
116 -7.8316 2.00000
117 -7.8152 2.00000
118 -7.7989 2.00000
119 -7.7547 2.00000
120 -7.7171 2.00000
121 -7.6938 2.00000
122 -7.6523 2.00000
123 -7.6384 2.00000
124 -7.6044 2.00000
125 -7.5638 2.00000
126 -7.5328 2.00000
127 -7.5138 2.00000
128 -7.4785 2.00000
129 -7.4723 2.00000
130 -7.4365 2.00000
131 -7.3972 2.00000
132 -7.3852 2.00000
133 -7.3401 2.00000
134 -7.3328 2.00000
135 -7.3259 2.00000
136 -7.2331 2.00000
137 -7.1895 2.00000
138 -7.1741 2.00000
139 -6.9569 2.00000
140 -6.8852 2.00000
141 -6.7334 2.00000
142 -6.3508 2.00000
143 -6.0508 2.00000
144 -5.8233 2.00000
145 -5.7351 2.00000
146 -5.6799 2.00000
147 -5.6573 2.00000
148 -5.5830 2.00000
149 -5.5056 2.00000
150 -5.4713 2.00000
151 -5.4311 2.00000
152 -5.4084 2.00000
153 -5.3793 2.00000
154 -5.3449 2.00000
155 -5.3282 2.00000
156 -5.2874 2.00000
157 -5.2704 2.00000
158 -5.2669 2.00000
159 -5.2412 2.00000
160 -5.2151 2.00000
161 -5.1953 2.00000
162 -5.1540 2.00000
163 -5.1361 2.00000
164 -5.1224 2.00000
165 -5.1032 2.00000
166 -5.0943 2.00000
167 -5.0456 2.00000
168 -4.9887 2.00000
169 -4.9538 2.00000
170 -4.9348 2.00000
171 -4.9162 2.00000
172 -4.9030 2.00000
173 -4.8808 2.00000
174 -4.8350 2.00000
175 -4.8224 2.00000
176 -4.8132 2.00000
177 -4.7886 2.00000
178 -4.7553 2.00000
179 -4.7094 2.00000
180 -4.6886 2.00000
181 -4.6697 2.00000
182 -4.6453 2.00000
183 -4.6361 2.00000
184 -4.6211 2.00000
185 -4.5822 2.00000
186 -4.5573 2.00000
187 -4.5527 2.00000
188 -4.5379 2.00000
189 -4.5289 2.00000
190 -4.5136 2.00000
191 -4.5015 2.00000
192 -4.4414 2.00000
193 -4.4292 2.00000
194 -4.4085 2.00000
195 -4.3940 2.00000
196 -4.3917 2.00000
197 -4.3475 2.00000
198 -4.3415 2.00000
199 -4.3239 2.00000
200 -4.2794 2.00000
201 -4.2467 2.00000
202 -4.2075 2.00000
203 -4.1848 2.00000
204 -4.1612 2.00000
205 -4.1405 2.00000
206 -4.1216 2.00000
207 -4.1083 2.00000
208 -4.0759 2.00000
209 -4.0710 2.00000
210 -4.0514 2.00000
211 -4.0345 2.00000
212 -4.0112 2.00000
213 -3.9736 2.00000
214 -3.9089 2.00000
215 -3.8849 2.00000
216 -3.8677 2.00000
217 -3.8508 2.00000
218 -3.8048 2.00000
219 -3.7899 2.00000
220 -3.7697 2.00000
221 -3.7570 2.00000
222 -3.7408 2.00000
223 -3.7265 2.00000
224 -3.6819 2.00000
225 -3.6569 2.00000
226 -3.6293 2.00000
227 -3.6134 2.00000
228 -3.6014 2.00000
229 -3.5817 2.00000
230 -3.5711 2.00000
231 -3.5591 2.00000
232 -3.5548 2.00000
233 -3.5405 2.00000
234 -3.4923 2.00000
235 -3.4775 2.00000
236 -3.4261 2.00000
237 -3.4123 2.00000
238 -3.4027 2.00000
239 -3.3845 2.00000
240 -3.3659 2.00000
241 -3.3597 2.00000
242 -3.3161 2.00000
243 -3.2937 2.00000
244 -3.2779 2.00000
245 -3.2404 2.00000
246 -3.1969 2.00000
247 -3.1762 2.00000
248 -3.1646 2.00000
249 -3.1542 2.00000
250 -3.1471 2.00000
251 -3.1199 2.00000
252 -3.1125 2.00000
253 -3.0786 2.00000
254 -3.0543 2.00000
255 -3.0300 2.00000
256 -3.0004 2.00001
257 -2.9928 2.00001
258 -2.9597 2.00003
259 -2.9563 2.00004
260 -2.9386 2.00007
261 -2.9357 2.00007
262 -2.8925 2.00025
263 -2.8804 2.00034
264 -2.8507 2.00074
265 -2.8492 2.00077
266 -2.7930 2.00287
267 -2.7512 2.00676
268 -2.7292 2.01018
269 -2.6924 2.01881
270 -2.6599 2.02997
271 -2.6584 2.03055
272 -2.5963 2.05812
273 -2.5471 2.07091
274 -2.5373 2.07002
275 -2.4985 2.04564
276 -2.4771 2.01240
277 -2.4553 1.95999
278 -2.4429 1.92037
279 -2.4039 1.74688
280 -2.3928 1.68332
281 2.6852 -0.00000
282 3.1154 0.00000
283 3.6550 0.00000
284 4.0479 0.00000
285 4.3726 0.00000
286 4.3938 0.00000
287 4.5149 0.00000
288 4.5839 0.00000
289 4.6707 0.00000
290 4.8283 0.00000
291 4.9608 0.00000
292 5.0566 0.00000
293 5.1062 0.00000
294 5.2852 0.00000
295 5.2991 0.00000
296 5.3711 0.00000
297 5.3920 0.00000
298 5.4399 0.00000
299 5.5341 0.00000
300 5.5561 0.00000
301 5.5770 0.00000
302 5.6967 0.00000
303 5.7795 0.00000
304 5.8274 0.00000
305 5.8671 0.00000
306 5.9501 0.00000
307 6.0147 0.00000
308 6.1120 0.00000
309 6.1585 0.00000
310 6.2243 0.00000
311 6.2435 0.00000
312 6.2809 0.00000
313 6.3313 0.00000
314 6.3820 0.00000
315 6.4193 0.00000
316 6.4441 0.00000
317 6.4768 0.00000
318 6.4986 0.00000
319 6.5558 0.00000
320 6.5582 0.00000
321 6.6066 0.00000
322 6.6226 0.00000
323 6.6431 0.00000
324 6.7024 0.00000
325 6.7108 0.00000
326 6.7568 0.00000
327 6.7940 0.00000
328 6.8082 0.00000
329 6.8640 0.00000
330 6.8843 0.00000
331 6.9185 0.00000
332 6.9343 0.00000
333 6.9515 0.00000
334 7.0031 0.00000
335 7.0259 0.00000
336 7.0593 0.00000
337 7.0996 0.00000
338 7.1081 0.00000
339 7.1464 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1777 2.00000
2 -21.7180 2.00000
3 -21.5856 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57517.83402 57550.52971-68978.56750 7.73467 295.39824 -171.46316
Hartree 67634.43657 67304.95971-56839.40453 28.14447 289.45657 -60.63759
E(xc) -2611.13858 -2609.24230 -2610.81108 0.82303 -0.13925 -0.41296
Local ************************117927.44177 -11.51153 -588.18539 190.35059
n-local -802.60074 -794.45161 -778.27211 -9.06337 -0.73687 -3.31893
augment 337.12077 330.96846 328.68537 -0.38837 0.36825 2.94740
Kinetic 10561.76439 10463.21293 10425.08065 -7.86759 4.39052 44.53400
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4588502 -25.1697138 -42.2502398 7.8713232 0.5520787 1.9993454
in kB -11.1341075 -18.1282758 -30.4303818 5.6692547 0.3976301 1.4400118
external PRESSURE = -19.8975884 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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0.796E+01 0.619E+02 -.125E+03 -.121E+02 -.776E+02 0.111E+03 0.534E+01 0.154E+02 0.122E+02 -.588E-03 -.267E-03 -.172E-02
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.392E-03 -.300E-03 0.170E-03
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-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.463E-03 -.199E-04 -.146E-02
0.181E+02 0.215E+03 -.898E+03 -.246E+02 -.238E+03 0.914E+03 0.642E+01 0.230E+02 -.153E+02 0.176E-03 -.175E-03 -.494E-03
-.145E+02 -.617E+02 0.290E+03 0.180E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 0.968E-04 0.614E-04 -.158E-02
0.776E+02 0.125E+03 -.992E+03 -.898E+02 -.129E+03 0.102E+04 0.121E+02 0.355E+01 -.291E+02 0.307E-04 -.123E-03 0.238E-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 -.337E-04 -.337E-03 0.249E-02
0.447E+02 -.576E+02 -.112E+03 -.559E+02 0.698E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.997E-04 0.635E-04 -.205E-02
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.279E-03 0.478E-04 -.579E-03
0.944E+00 0.382E+01 -.491E+03 -.884E+00 -.186E+02 0.480E+03 -.113E+00 0.148E+02 0.107E+02 -.216E-03 0.329E-03 -.139E-02
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-.607E+02 -.365E+02 0.810E+02 0.757E+02 0.485E+02 -.940E+02 -.151E+02 -.119E+02 0.129E+02 -.197E-03 0.194E-03 -.188E-02
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0.443E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.184E-03 0.285E-03 0.112E-03
0.469E+02 0.630E+02 -.181E+03 -.608E+02 -.763E+02 0.165E+03 0.130E+02 0.136E+02 0.175E+02 -.397E-03 0.275E-03 -.171E-02
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.493E-03 0.155E-03 0.791E-04
0.263E+02 0.161E+02 -.389E+03 -.367E+02 -.961E+01 0.401E+03 0.103E+02 -.642E+01 -.122E+02 0.110E-04 0.211E-03 -.174E-02
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.482E-03 -.177E-04 -.156E-02
0.672E+02 -.113E+03 -.646E+03 -.861E+02 0.114E+03 0.626E+03 0.189E+02 -.111E+01 0.195E+02 0.432E-03 0.298E-03 -.140E-02
-.234E+02 -.526E+02 0.302E+03 0.290E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.404E-04 0.119E-03 -.146E-02
0.376E+02 -.135E+03 -.840E+03 -.899E+01 0.119E+03 0.839E+03 -.288E+02 0.164E+02 0.190E+01 -.303E-03 0.146E-03 -.213E-03
0.713E+02 0.952E+02 -.914E+03 -.806E+02 -.981E+02 0.927E+03 0.943E+01 0.293E+01 -.127E+02 -.641E-03 -.135E-02 -.198E-03
0.619E+01 -.133E+02 -.500E+03 -.266E+02 0.387E+02 0.493E+03 0.205E+02 -.254E+02 0.766E+01 0.544E-03 -.446E-03 -.134E-02
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0.824E+02 -.148E+03 -.686E+03 -.948E+02 0.171E+03 0.659E+03 0.123E+02 -.225E+02 0.268E+02 -.520E-03 0.181E-03 -.578E-03
-.108E+03 0.102E+03 -.915E+03 0.103E+03 -.137E+03 0.931E+03 0.535E+01 0.347E+02 -.157E+02 0.584E-03 -.836E-03 0.139E-02
0.152E+03 -.133E+03 -.859E+03 -.182E+03 0.151E+03 0.843E+03 0.309E+02 -.179E+02 0.165E+02 -.562E-03 0.148E-03 0.144E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.347E-04 -.160E-03 0.239E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.737E-05 0.887E-04 0.219E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.322E-04 -.414E-04 0.254E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.293E-04 -.628E-04 0.336E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.542E-04 -.949E-04 0.331E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.259E-04 0.925E-04 0.334E-03
-.287E+02 0.415E+02 -.292E+02 0.339E+02 -.448E+02 0.248E+02 -.529E+01 0.340E+01 0.444E+01 0.831E-04 -.595E-04 -.278E-03
0.458E+02 0.545E+02 -.943E+02 -.517E+02 -.592E+02 0.908E+02 0.578E+01 0.466E+01 0.342E+01 -.930E-04 0.199E-04 -.122E-03
0.491E+02 -.750E+02 -.145E+03 -.541E+02 0.814E+02 0.144E+03 0.507E+01 -.643E+01 0.607E+00 -.188E-04 0.156E-03 -.348E-04
-.255E+02 0.748E+02 -.160E+03 0.278E+02 -.826E+02 0.160E+03 -.230E+01 0.779E+01 -.328E+00 -.270E-04 -.701E-04 0.839E-04
0.262E+02 -.525E+01 -.197E+03 -.305E+02 0.278E+01 0.203E+03 0.425E+01 0.247E+01 -.653E+01 -.143E-03 -.650E-04 0.127E-03
-.773E+02 -.529E+02 -.157E+03 0.836E+02 0.581E+02 0.158E+03 -.627E+01 -.533E+01 -.804E+00 0.653E-03 0.409E-03 0.251E-03
-.850E+01 -.913E+01 -.196E+03 0.108E+02 0.864E+01 0.203E+03 -.237E+01 0.462E+00 -.764E+01 -.133E-03 0.176E-04 0.503E-03
0.437E+02 -.707E+02 -.203E+03 -.459E+02 0.746E+02 0.209E+03 0.235E+01 -.419E+01 -.653E+01 -.158E-03 0.191E-03 0.197E-03
-----------------------------------------------------------------------------------------------
-.947E+02 -.811E+02 0.518E+02 0.313E-12 0.568E-12 -.966E-12 0.948E+02 0.811E+02 -.516E+02 0.184E-03 -.115E-02 -.672E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.030693 0.051862 0.011077
3.58959 1.21708 7.20073 -0.061116 -0.048787 0.026951
2.95944 0.87380 14.27687 0.075376 0.049867 0.099233
0.92656 3.88259 3.51145 -0.025440 -0.002000 0.085917
0.85831 3.73111 10.84176 -0.138386 0.314763 -0.582768
3.37277 3.62283 5.36114 0.018543 0.009782 0.076236
3.32916 3.42005 12.59212 0.110702 0.027871 -0.199010
1.20356 6.15965 8.95365 -0.037987 -0.141658 0.102227
3.64701 6.09212 7.18926 0.032689 0.016345 0.114765
3.08646 5.81935 14.39707 0.031599 0.136539 -0.239373
1.05408 8.74028 3.43899 0.015392 0.001466 0.095558
0.80825 8.54511 10.86511 0.306574 -0.098718 -0.011402
3.45220 8.50379 5.35799 -0.002216 -0.044108 0.096301
3.31600 8.20180 12.62260 0.058637 -0.126562 -0.080688
6.03615 1.69686 9.06506 0.064130 -0.080422 -0.222570
8.42030 0.97298 7.22532 0.071046 0.001370 -0.001100
7.90934 1.19989 14.45932 -0.142155 0.047291 0.056887
5.76205 3.60490 3.48479 0.010964 0.020781 0.082817
5.79472 4.14746 10.80471 -0.222862 0.874155 -0.270448
8.20043 3.39586 5.38124 0.033267 -0.002290 0.099221
8.11323 3.44786 12.56061 0.050874 0.035816 0.035209
6.10805 6.62384 9.02796 -0.058246 -0.079569 0.117259
8.48264 5.90085 7.15209 -0.010541 0.032431 0.090449
7.91167 6.40467 15.30766 0.215849 0.149660 0.012846
5.83325 8.48218 3.46283 -0.000909 0.014255 0.089735
5.69748 9.02149 10.85720 0.366842 -0.673109 0.548519
8.29882 8.29484 5.30974 0.010650 -0.016014 0.129314
8.13852 8.34379 12.77425 -0.020388 -0.111566 0.114014
9.39163 3.78125 15.24401 -0.020021 0.146473 -0.052978
5.27479 2.17185 15.29508 0.047773 -0.218931 -0.186265
5.92749 4.82621 16.88141 -0.084866 -0.024990 0.152860
0.64439 0.17696 2.42622 -0.011042 -0.009122 -0.033739
0.74100 0.30869 10.27768 -0.115162 -0.006452 -0.055598
2.88448 2.37469 6.29324 -0.005488 0.041203 -0.021940
2.97309 1.85118 12.95998 -0.068689 -0.157370 -0.011505
1.45151 2.64674 2.52576 0.006027 0.007033 -0.042754
1.46876 2.72366 9.72716 -0.029511 -0.088103 -0.030075
4.02164 4.79926 6.28100 0.008828 -0.111263 -0.061808
3.45550 4.30917 13.95069 -0.063528 -0.023703 -0.014983
4.47974 3.03892 4.31776 0.056667 -0.021837 -0.052470
4.31661 3.68215 11.26569 -0.542177 -0.651470 1.370916
2.11706 4.27240 4.55941 -0.072752 0.018456 -0.056129
1.87796 3.96138 12.05102 -0.029078 -0.001813 -0.002559
2.55190 0.71329 8.35220 0.035323 -0.001122 -0.023941
1.47056 0.72110 14.92491 -0.023403 0.020139 0.011225
0.08341 1.43866 7.87971 -0.020428 0.023307 -0.034058
8.73072 2.25942 15.41935 0.004156 -0.085615 0.011076
0.44175 5.09899 2.57529 0.004537 -0.002424 -0.020138
0.63773 5.16482 10.10864 -0.230156 0.109794 -0.327354
2.95125 7.26048 6.28911 -0.024423 0.084711 -0.070596
3.65133 6.71686 13.14606 -0.143993 -0.104497 -0.001162
1.56248 7.45987 2.50371 0.002082 -0.013229 -0.035085
1.35048 7.61258 9.66019 -0.039155 0.094782 0.054177
4.05657 9.69745 6.29069 0.016834 -0.062881 -0.044188
3.63548 9.20522 13.85873 0.013963 0.102593 0.069478
4.59099 7.91576 4.35308 0.062704 0.008145 -0.045783
4.23281 8.50859 11.33557 0.394459 0.251433 -0.474728
2.22236 9.13945 4.50719 -0.069934 0.020741 -0.058044
1.76972 8.44365 12.17990 -0.162723 0.083004 -0.084111
2.64685 5.65476 8.40204 0.020264 0.022151 -0.054633
0.22681 6.28753 7.66557 0.006041 0.044091 -0.052631
9.01710 5.27124 15.89200 0.004260 0.132596 -0.003411
5.38392 9.65427 2.45359 0.028475 -0.018991 -0.029752
5.55520 0.81078 10.34841 0.086256 -0.052421 0.253095
7.91224 1.92803 6.01403 -0.024034 0.064233 -0.029284
7.61487 1.95600 13.02885 -0.006749 -0.001273 0.017762
6.28554 2.33641 2.54176 -0.006905 -0.006184 -0.034609
6.36658 3.19261 9.61539 0.066768 -0.051733 0.194795
8.51294 4.36385 6.64820 -0.006592 -0.108655 -0.089718
8.93125 4.18908 13.73119 -0.020910 -0.037507 -0.010271
9.44878 3.23774 4.36018 0.093856 -0.016953 -0.078369
9.16950 3.21020 11.41731 1.154028 -0.305021 -1.796021
6.92645 3.97821 4.56292 -0.072002 0.021558 -0.052474
6.82754 4.26019 12.05853 -0.002289 0.015983 -0.014510
7.34095 0.97883 8.43504 -0.100525 0.030573 0.067488
6.49788 1.01197 15.29220 -0.121148 0.119373 0.003666
4.89956 1.84076 7.92183 0.038942 0.014229 0.053314
3.83639 1.44999 15.54085 -0.019436 0.042034 -0.090976
5.34721 4.79373 2.48188 0.013847 0.009000 -0.048460
5.67529 5.67096 10.26805 -0.178084 0.032145 -0.320589
7.99725 6.80777 5.89551 -0.018999 0.075111 -0.069926
8.03537 6.99887 13.74889 -0.053344 0.037214 0.105125
6.32564 7.19929 2.52386 0.009262 0.001259 -0.031820
6.26555 8.12359 9.63228 -0.011851 0.123122 -0.051336
8.61515 9.23336 6.60173 0.005361 -0.074783 -0.062863
8.60438 9.53678 13.92014 -0.013773 -0.013002 0.002937
9.54610 8.16156 4.28925 0.094682 -0.005487 -0.074992
9.07397 8.10290 11.39116 -0.888399 0.247483 1.933257
7.02883 8.89158 4.49465 -0.086640 0.052627 -0.078246
6.70340 8.84847 12.17089 -0.043826 0.035432 -0.038156
7.51065 6.08997 8.43386 0.001593 -0.014933 -0.030152
6.48494 5.65695 15.56911 0.054991 0.011876 -0.100376
5.01577 6.66898 7.83504 -0.032639 0.016370 -0.082876
3.91745 5.99547 15.77633 -0.157481 0.347792 0.491428
5.38369 3.36967 16.36200 0.124981 0.021335 0.127501
5.28459 2.69438 13.72204 0.054432 -0.061309 0.120050
8.11184 7.62733 16.39381 -0.008458 0.015358 -0.093453
1.17390 3.56904 15.75129 0.032308 0.047758 -0.004686
1.54903 6.32518 14.60389 -0.130324 0.027144 -0.075109
7.16814 4.40155 17.90166 0.191005 0.002934 -0.031496
4.91266 5.65312 17.91238 0.229182 -0.140683 0.495928
0.95210 1.12076 2.52247 -0.001246 -0.004114 0.005194
1.89314 2.93082 1.70904 0.006470 -0.012147 0.018856
0.88183 5.99330 2.57623 -0.000932 -0.008050 0.010641
1.99364 7.70856 1.66965 0.000766 -0.009721 0.034306
5.71907 0.84666 2.54068 0.000756 -0.013436 -0.012549
6.66177 2.60193 1.68657 0.001301 -0.006355 0.023647
5.72170 5.71592 2.54705 0.005162 -0.006702 0.007964
6.71525 7.45201 1.67072 0.007387 -0.012639 0.030515
5.97485 2.24486 13.17816 -0.094667 0.065319 0.080797
0.79433 0.16416 14.49346 -0.051007 -0.031963 -0.017365
7.49846 8.37783 16.29462 0.082040 -0.029107 0.059414
1.43032 2.62357 15.77686 0.017458 -0.000414 0.005139
1.06324 6.01410 15.39041 -0.036986 0.001051 0.003929
7.88913 5.04916 17.98194 0.044862 -0.078270 -0.013388
5.22582 5.58114 18.83986 -0.073524 -0.029588 -0.418603
3.60237 6.51560 16.54497 0.167011 -0.312147 -0.458569
-----------------------------------------------------------------------------------
total drift: 0.052045 -0.019231 0.080797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4623663533 eV
energy without entropy= -846.6111666131 energy(sigma->0) = -846.51196644
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.511 2.140
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 0.532 2.164
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.473 2.042
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 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 0.930 0.455 2.001
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.885 0.427 1.910
29 0.623 0.957 0.475 2.055
30 0.623 0.964 0.485 2.073
31 0.617 0.938 0.462 2.017
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 2.976 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 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.002 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.963 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 2.990 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.948 0.006 4.195
77 1.231 3.006 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.959 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.006 4.199
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.974 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.241 2.981 0.010 4.231
95 1.228 3.001 0.004 4.233
96 1.247 2.974 0.010 4.231
97 1.244 2.949 0.011 4.205
98 1.246 2.957 0.011 4.214
99 1.243 2.964 0.010 4.218
100 1.245 2.950 0.011 4.206
101 1.249 2.938 0.011 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.152 0.005 0.000 0.158
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.13 239.28 16.10 363.52
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1099.405
User time (sec): 894.054
System time (sec): 205.351
Elapsed time (sec): 1100.263
Maximum memory used (kb): 948764.
Average memory used (kb): N/A
Minor page faults: 343676
Major page faults: 0
Voluntary context switches: 24535