./iterations/neb0_image08_iter14_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 2025.06.30 23:57:45
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 0.089 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 0.341 0.350 0.537- 43 1.64 39 1.65 35 1.65 41 1.68
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.320 0.598 0.616- 94 1.61 39 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 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 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 0.816 0.657 0.653- 97 1.64 92 1.65 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.545 0.217 0.653- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.604 0.497 0.720- 100 1.67 95 1.67 92 1.70 101 1.70
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 0.306 0.188 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 0.443 0.596- 10 1.62 7 1.65
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 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 0.231 0.658- 17 1.65 29 1.68
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 0.687 0.561- 14 1.62 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 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.932 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 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 0.827 0.719 0.586- 28 1.65 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 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.669 0.573 0.661- 24 1.65 31 1.70
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.398 0.618 0.676- 117 1.05 10 1.61
95 0.564 0.339 0.699- 30 1.62 31 1.67
96 0.544 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.98 10 1.63
100 0.736 0.448 0.761- 115 0.97 31 1.67
101 0.508 0.586 0.768- 116 0.99 31 1.70
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 0.614 0.232 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.814 0.508 0.767- 100 0.97
116 0.537 0.571 0.808- 101 0.99
117 0.369 0.683 0.710- 94 1.05
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
0.303885680 0.089183930 0.609244630
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341242400 0.350121960 0.537393030
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320298970 0.598421860 0.616205150
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340611740 0.840430910 0.538924610
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812973660 0.122021510 0.616679310
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832783270 0.353540470 0.536193180
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.815677180 0.656542560 0.652540990
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835968720 0.856372080 0.545116490
0.964360070 0.388356440 0.650629780
0.544520200 0.216683720 0.652537980
0.604155120 0.497413250 0.720239690
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305996620 0.188138960 0.552726370
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355028330 0.442631560 0.596160170
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192972620 0.406252200 0.514285040
0.261885800 0.073200270 0.356510000
0.151063800 0.074347260 0.637019710
0.008559350 0.147641230 0.336342060
0.896084540 0.231182030 0.657754070
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375255510 0.687415310 0.561339330
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372785030 0.943352920 0.591964330
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181858530 0.867078970 0.519695150
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.931856030 0.543917140 0.677556810
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781958290 0.200141030 0.555819760
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916167030 0.429729860 0.586145730
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700862310 0.436858360 0.514560920
0.753356380 0.100451130 0.360046030
0.668009000 0.096146290 0.651331680
0.502812360 0.188906410 0.338139770
0.394191590 0.147827990 0.663037430
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826853840 0.718895000 0.586324000
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885654900 0.978475980 0.593405660
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688377690 0.908272360 0.519307010
0.770772090 0.624976230 0.359995680
0.669382820 0.572749600 0.660837330
0.514737690 0.684396840 0.334435130
0.398451290 0.618365040 0.676199430
0.563886300 0.338710720 0.699071360
0.543870510 0.275021730 0.586334550
0.831010730 0.781644540 0.699223450
0.121121970 0.365223590 0.672287920
0.161448080 0.649150270 0.622925430
0.736035140 0.447713330 0.760714390
0.507562530 0.585657720 0.768206470
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
0.614183750 0.231533710 0.562288710
0.081482430 0.017316100 0.618593560
0.769382990 0.859593780 0.695285960
0.146607690 0.267851160 0.673262380
0.110266470 0.616193780 0.656048720
0.813832980 0.507983540 0.767438710
0.537089090 0.570562860 0.808217100
0.368720510 0.683274460 0.709530840
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
0.30388568 0.08918393 0.60924463
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34124240 0.35012196 0.53739303
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32029897 0.59842186 0.61620515
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34061174 0.84043091 0.53892461
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81297366 0.12202151 0.61667931
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83278327 0.35354047 0.53619318
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81567718 0.65654256 0.65254099
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83596872 0.85637208 0.54511649
0.96436007 0.38835644 0.65062978
0.54452020 0.21668372 0.65253798
0.60415512 0.49741325 0.72023969
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30599662 0.18813896 0.55272637
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35502833 0.44263156 0.59616017
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19297262 0.40625220 0.51428504
0.26188580 0.07320027 0.35651000
0.15106380 0.07434726 0.63701971
0.00855935 0.14764123 0.33634206
0.89608454 0.23118203 0.65775407
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37525551 0.68741531 0.56133933
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37278503 0.94335292 0.59196433
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18185853 0.86707897 0.51969515
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93185603 0.54391714 0.67755681
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78195829 0.20014103 0.55581976
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91616703 0.42972986 0.58614573
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70086231 0.43685836 0.51456092
0.75335638 0.10045113 0.36004603
0.66800900 0.09614629 0.65133168
0.50281236 0.18890641 0.33813977
0.39419159 0.14782799 0.66303743
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82685384 0.71889500 0.58632400
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88565490 0.97847598 0.59340566
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68837769 0.90827236 0.51930701
0.77077209 0.62497623 0.35999568
0.66938282 0.57274960 0.66083733
0.51473769 0.68439684 0.33443513
0.39845129 0.61836504 0.67619943
0.56388630 0.33871072 0.69907136
0.54387051 0.27502173 0.58633455
0.83101073 0.78164454 0.69922345
0.12112197 0.36522359 0.67228792
0.16144808 0.64915027 0.62292543
0.73603514 0.44771333 0.76071439
0.50756253 0.58565772 0.76820647
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
0.61418375 0.23153371 0.56228871
0.08148243 0.01731610 0.61859356
0.76938299 0.85959378 0.69528596
0.14660769 0.26785116 0.67326238
0.11026647 0.61619378 0.65604872
0.81383298 0.50798354 0.76743871
0.53708909 0.57056286 0.80821710
0.36872051 0.68327446 0.70953084
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96115931 0.86903675 14.27318823
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32517514 3.41170042 12.58987194
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.12109566 5.83121410 14.43625707
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31902979 8.18942772 12.62575331
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92187549 1.18901664 14.44736554
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11490667 3.44501147 12.56176224
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.94821946 6.39756080 15.28752150
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14594672 8.34476359 12.77081469
9.39703312 3.78426943 15.24274628
5.30597908 2.11143551 15.28745098
5.88708082 4.84695388 16.87354498
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98172898 1.83328623 12.94909652
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45950966 4.31314356 13.96664969
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88038696 3.95865144 12.04850535
2.55189904 0.71328685 8.35220220
1.47201401 0.72446349 14.92389392
0.08340505 1.43866339 7.87971415
8.73173450 2.25271168 15.40965187
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65660977 6.69839475 13.15087819
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63253662 9.19233273 13.86835089
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77208771 8.44909495 12.17525167
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08030335 5.30010267 15.87358413
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61965180 1.95023824 13.02156747
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92742471 4.18742527 13.73203460
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82942662 4.25688765 12.05496857
7.34094564 0.97882796 8.43504318
6.50929346 0.93688022 15.25919017
4.89956454 1.84076451 7.92183033
3.84112899 1.44048324 15.53342874
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05712841 7.00514293 13.73621105
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63010476 9.53458306 13.90211791
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70777249 8.85049652 12.16615845
7.51064989 6.08996838 8.43386359
6.52268040 5.58105538 15.48188550
5.01576877 6.66898182 7.83503921
3.88263687 6.02554683 15.84178386
5.49468855 3.30050564 16.37762012
5.29964829 2.67989974 13.73645821
8.09763448 7.61659452 16.38118324
1.18025123 3.55885553 15.75014626
1.57320175 6.32552796 14.59369764
7.17216194 4.36266196 17.82177330
4.94585171 5.70683623 17.99729535
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
5.98480300 2.25613856 13.17311997
0.79399087 0.16873362 14.49221197
7.49711406 8.37615686 16.28893698
1.42859225 2.61002742 15.77297559
1.07447177 6.00438937 15.36969948
7.93024898 4.94995417 17.97930852
5.23356796 5.55974709 18.93465159
3.59293064 6.65804499 16.62266147
--------------------------------------------------------------------------------------------------------
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) : 0.4231404E+04 (-0.2385492E+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 = 46100.75783320
-Hartree energ DENC = -76218.35166534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44518412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02148119
eigenvalues EBANDS = -1923.52915698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.40359260 eV
energy without entropy = 4231.38211141 energy(sigma->0) = 4231.39643220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4659386E+04 (-0.4560314E+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 = 46100.75783320
-Hartree energ DENC = -76218.35166534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44518412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01549374
eigenvalues EBANDS = -6582.90963705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.98287492 eV
energy without entropy = -427.99836866 energy(sigma->0) = -427.98803950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5143419E+03 (-0.5121006E+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 = 46100.75783320
-Hartree energ DENC = -76218.35166534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44518412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03837984
eigenvalues EBANDS = -7097.27447050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.32482226 eV
energy without entropy = -942.36320211 energy(sigma->0) = -942.33761555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226568E+02 (-0.1222034E+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 = 46100.75783320
-Hartree energ DENC = -76218.35166534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44518412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04042603
eigenvalues EBANDS = -7109.54219511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.59050069 eV
energy without entropy = -954.63092672 energy(sigma->0) = -954.60397603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4027779E+00 (-0.4022231E+00)
number of electron 560.0000391 magnetization
augmentation part 51.8554319 magnetization
Broyden mixing:
rms(total) = 0.81028E+01 rms(broyden)= 0.80972E+01
rms(prec ) = 0.84153E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -76218.35166534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.44518412
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03958920
eigenvalues EBANDS = -7109.94413623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.99327864 eV
energy without entropy = -955.03286784 energy(sigma->0) = -955.00647504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079013E+03 (-0.4704270E+02)
number of electron 560.0000331 magnetization
augmentation part 42.2069045 magnetization
Broyden mixing:
rms(total) = 0.37510E+01 rms(broyden)= 0.37487E+01
rms(prec ) = 0.37843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -77538.90817765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.17498112
PAW double counting = 45793.72632756 -45397.02441725
entropy T*S EENTRO = 0.04388399
eigenvalues EBANDS = -5741.57954466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09194271 eV
energy without entropy = -847.13582669 energy(sigma->0) = -847.10657070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5236718E+00 (-0.1441002E+01)
number of electron 560.0000330 magnetization
augmentation part 41.5332147 magnetization
Broyden mixing:
rms(total) = 0.14585E+01 rms(broyden)= 0.14583E+01
rms(prec ) = 0.14880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -77758.46246876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.14450849
PAW double counting = 65255.14749309 -64858.08511590
entropy T*S EENTRO = 0.10547448
eigenvalues EBANDS = -5532.89316652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56827092 eV
energy without entropy = -846.67374540 energy(sigma->0) = -846.60342908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3325621E+00 (-0.1309029E+00)
number of electron 560.0000331 magnetization
augmentation part 41.7463034 magnetization
Broyden mixing:
rms(total) = 0.62174E+00 rms(broyden)= 0.62146E+00
rms(prec ) = 0.64394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
1.0625 1.0625 2.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -77873.88031823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.07391147
PAW double counting = 75144.88749961 -74747.86599420
entropy T*S EENTRO = 0.11999751
eigenvalues EBANDS = -5421.04580918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23570882 eV
energy without entropy = -846.35570633 energy(sigma->0) = -846.27570799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) : 0.3269496E-01 (-0.6354895E-01)
number of electron 560.0000331 magnetization
augmentation part 41.6814729 magnetization
Broyden mixing:
rms(total) = 0.21523E+00 rms(broyden)= 0.21459E+00
rms(prec ) = 0.23950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.5176 1.0934 1.0934 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -77976.85492634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.09084717
PAW double counting = 81824.38064229 -81427.84898624
entropy T*S EENTRO = 0.06742019
eigenvalues EBANDS = -5322.51301513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20301387 eV
energy without entropy = -846.27043406 energy(sigma->0) = -846.22548727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.2319989E-01 (-0.2714354E-01)
number of electron 560.0000329 magnetization
augmentation part 41.6495598 magnetization
Broyden mixing:
rms(total) = 0.13901E+00 rms(broyden)= 0.13852E+00
rms(prec ) = 0.15471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
2.5379 1.1102 1.1102 0.5432 0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78013.71428735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.28537600
PAW double counting = 82903.42462973 -82506.94810487
entropy T*S EENTRO = 0.05931016
eigenvalues EBANDS = -5286.76174184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17981397 eV
energy without entropy = -846.23912413 energy(sigma->0) = -846.19958403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3656515E-01 (-0.8523504E-02)
number of electron 560.0000330 magnetization
augmentation part 41.6452396 magnetization
Broyden mixing:
rms(total) = 0.12243E+00 rms(broyden)= 0.12229E+00
rms(prec ) = 0.14261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.5454 1.1208 1.1208 0.6565 0.6019 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78023.36215335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.44096212
PAW double counting = 82820.39794307 -82423.89353319
entropy T*S EENTRO = 0.08718235
eigenvalues EBANDS = -5277.28865402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14324882 eV
energy without entropy = -846.23043117 energy(sigma->0) = -846.17230960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.2224946E-01 (-0.1158739E-01)
number of electron 560.0000331 magnetization
augmentation part 41.6437248 magnetization
Broyden mixing:
rms(total) = 0.13665E+00 rms(broyden)= 0.13597E+00
rms(prec ) = 0.15598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
2.5497 1.1456 1.1456 0.7699 0.7699 0.4826 0.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78030.76814775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52106274
PAW double counting = 82724.99497284 -82328.46764534
entropy T*S EENTRO = 0.10158829
eigenvalues EBANDS = -5269.97783434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12099936 eV
energy without entropy = -846.22258765 energy(sigma->0) = -846.15486212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) : 0.2184695E-01 (-0.4304224E-02)
number of electron 560.0000330 magnetization
augmentation part 41.6459220 magnetization
Broyden mixing:
rms(total) = 0.10068E+00 rms(broyden)= 0.99876E-01
rms(prec ) = 0.12955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
2.5473 1.0434 1.0434 1.1474 1.1474 0.5255 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78043.32251860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59139352
PAW double counting = 82544.94321198 -82148.37646945
entropy T*S EENTRO = 0.13369863
eigenvalues EBANDS = -5257.54347268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09915240 eV
energy without entropy = -846.23285104 energy(sigma->0) = -846.14371862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.7341568E-02 (-0.1140254E-01)
number of electron 560.0000329 magnetization
augmentation part 41.6477467 magnetization
Broyden mixing:
rms(total) = 0.10721E+00 rms(broyden)= 0.10661E+00
rms(prec ) = 0.12078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9661
2.5416 1.5519 1.0331 0.8320 0.8320 0.6708 0.4973 0.4973 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78054.71772820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63491285
PAW double counting = 82450.96892224 -82054.38379043
entropy T*S EENTRO = 0.14072531
eigenvalues EBANDS = -5246.20985681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09181084 eV
energy without entropy = -846.23253615 energy(sigma->0) = -846.13871928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.7835684E-02 (-0.2841632E-02)
number of electron 560.0000330 magnetization
augmentation part 41.6380857 magnetization
Broyden mixing:
rms(total) = 0.97422E-01 rms(broyden)= 0.97171E-01
rms(prec ) = 0.11112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9580
2.5520 1.9130 1.0184 1.0184 0.7190 0.7190 0.4132 0.4132 0.4070 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78066.30213530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.74597170
PAW double counting = 82242.74457630 -81846.12019946
entropy T*S EENTRO = 0.14477768
eigenvalues EBANDS = -5234.77197027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08397515 eV
energy without entropy = -846.22875284 energy(sigma->0) = -846.13223438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) : 0.7761855E-02 (-0.2948715E-02)
number of electron 560.0000331 magnetization
augmentation part 41.6388097 magnetization
Broyden mixing:
rms(total) = 0.37037E-01 rms(broyden)= 0.35625E-01
rms(prec ) = 0.51246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
2.5774 2.1236 1.0658 1.0658 0.9586 0.8197 0.8197 0.4197 0.4197 0.3499
0.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78070.46003930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80981958
PAW double counting = 82151.24222159 -81754.58846867
entropy T*S EENTRO = 0.13582058
eigenvalues EBANDS = -5230.69057128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07621330 eV
energy without entropy = -846.21203388 energy(sigma->0) = -846.12148682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.4509823E-04 (-0.2286026E-02)
number of electron 560.0000330 magnetization
augmentation part 41.6433061 magnetization
Broyden mixing:
rms(total) = 0.44535E-01 rms(broyden)= 0.44378E-01
rms(prec ) = 0.58741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
2.5735 2.5735 1.0715 1.0715 0.7959 0.7959 0.7447 0.7447 0.3942 0.3942
0.4066 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78085.03782473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85669688
PAW double counting = 82068.08925242 -81671.39763768
entropy T*S EENTRO = 0.14246028
eigenvalues EBANDS = -5216.20420975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07625840 eV
energy without entropy = -846.21871867 energy(sigma->0) = -846.12374516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.2763323E-02 (-0.9467381E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6422499 magnetization
Broyden mixing:
rms(total) = 0.18923E-01 rms(broyden)= 0.18621E-01
rms(prec ) = 0.24656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
2.5630 2.5630 0.7742 0.7742 1.1008 1.1008 0.8892 0.8892 0.3931 0.3931
0.4484 0.4484 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78096.59696719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91943398
PAW double counting = 81989.32002896 -81592.61009815
entropy T*S EENTRO = 0.14378680
eigenvalues EBANDS = -5204.72468366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07349507 eV
energy without entropy = -846.21728187 energy(sigma->0) = -846.12142401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1563258E-02 (-0.5548325E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6401180 magnetization
Broyden mixing:
rms(total) = 0.18972E-01 rms(broyden)= 0.18802E-01
rms(prec ) = 0.25555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
2.8007 2.5677 1.1123 1.1123 0.9444 0.9444 0.7859 0.7859 0.7063 0.3946
0.3946 0.4494 0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78102.65588952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.94606578
PAW double counting = 81999.42931496 -81602.71935787
entropy T*S EENTRO = 0.14631666
eigenvalues EBANDS = -5198.69651253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07505833 eV
energy without entropy = -846.22137499 energy(sigma->0) = -846.12383055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.2033020E-02 (-0.2029406E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6411119 magnetization
Broyden mixing:
rms(total) = 0.26432E-01 rms(broyden)= 0.26393E-01
rms(prec ) = 0.33766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
3.0306 2.5560 1.2084 1.2084 1.2980 1.1277 0.7549 0.7549 0.8013 0.8013
0.3949 0.3949 0.4332 0.4332 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78109.36493307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96697219
PAW double counting = 81989.65513031 -81592.93589683
entropy T*S EENTRO = 0.14700076
eigenvalues EBANDS = -5192.02036891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07709135 eV
energy without entropy = -846.22409211 energy(sigma->0) = -846.12609160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) :-0.2340524E-02 (-0.3275376E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6413392 magnetization
Broyden mixing:
rms(total) = 0.16106E-01 rms(broyden)= 0.15886E-01
rms(prec ) = 0.18980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
3.5928 2.5785 1.8439 1.0558 1.0558 1.0584 0.7597 0.7597 0.8781 0.8781
0.6804 0.3945 0.3945 0.4410 0.4410 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78116.37789630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98991643
PAW double counting = 82023.28436420 -81626.56501860
entropy T*S EENTRO = 0.14557193
eigenvalues EBANDS = -5185.03137371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07943187 eV
energy without entropy = -846.22500380 energy(sigma->0) = -846.12795585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2543099E-02 (-0.1438233E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6413754 magnetization
Broyden mixing:
rms(total) = 0.70313E-02 rms(broyden)= 0.69744E-02
rms(prec ) = 0.85362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
4.2046 2.5661 2.0790 1.1947 1.1212 1.1212 0.9576 0.9576 0.7540 0.7540
0.8558 0.3945 0.3945 0.5367 0.4426 0.4426 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78122.11322046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00447382
PAW double counting = 82034.52196875 -81637.80301817
entropy T*S EENTRO = 0.14714251
eigenvalues EBANDS = -5179.31432562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08197497 eV
energy without entropy = -846.22911748 energy(sigma->0) = -846.13102248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2061423E-02 (-0.9228636E-04)
number of electron 560.0000330 magnetization
augmentation part 41.6408937 magnetization
Broyden mixing:
rms(total) = 0.74827E-02 rms(broyden)= 0.74066E-02
rms(prec ) = 0.87522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
4.7689 2.5355 2.5355 1.0436 1.0436 1.1152 1.0816 1.0816 0.7577 0.7577
0.7772 0.7772 0.3944 0.3944 0.5973 0.4375 0.4375 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78125.37699198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01074108
PAW double counting = 82048.15660591 -81651.44087694
entropy T*S EENTRO = 0.14829284
eigenvalues EBANDS = -5176.05681149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08403640 eV
energy without entropy = -846.23232924 energy(sigma->0) = -846.13346734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.1217408E-02 (-0.2171176E-04)
number of electron 560.0000330 magnetization
augmentation part 41.6404621 magnetization
Broyden mixing:
rms(total) = 0.76224E-02 rms(broyden)= 0.76149E-02
rms(prec ) = 0.85562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
5.1704 2.6409 2.4772 1.2868 1.2868 1.0582 1.0582 0.9025 0.9025 0.7572
0.7572 0.8870 0.3945 0.3945 0.6556 0.4397 0.4397 0.5268 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78127.02432576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01347015
PAW double counting = 82062.00634240 -81665.29432096
entropy T*S EENTRO = 0.14853828
eigenvalues EBANDS = -5174.40996210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08525380 eV
energy without entropy = -846.23379208 energy(sigma->0) = -846.13476656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5681139E-03 (-0.1291998E-04)
number of electron 560.0000330 magnetization
augmentation part 41.6404393 magnetization
Broyden mixing:
rms(total) = 0.42171E-02 rms(broyden)= 0.41959E-02
rms(prec ) = 0.50704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
5.4992 2.6848 2.4761 1.4955 1.4955 0.9739 0.9739 1.0667 1.0667 0.7572
0.7572 0.8226 0.8226 0.3944 0.3944 0.6104 0.4397 0.4397 0.4184 0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78128.00901376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01400109
PAW double counting = 82062.19454687 -81665.48297403
entropy T*S EENTRO = 0.14842051
eigenvalues EBANDS = -5173.42580680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08582192 eV
energy without entropy = -846.23424243 energy(sigma->0) = -846.13529542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2913
total energy-change (2. order) :-0.4620290E-03 (-0.7392735E-05)
number of electron 560.0000330 magnetization
augmentation part 41.6406120 magnetization
Broyden mixing:
rms(total) = 0.25137E-02 rms(broyden)= 0.25073E-02
rms(prec ) = 0.31247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
6.4733 2.7751 2.4906 1.6018 1.6018 1.0293 1.0293 0.7582 0.7582 1.0744
1.0744 0.8950 0.8950 0.3944 0.3944 0.7292 0.4397 0.4397 0.6094 0.4186
0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78128.57531151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01264306
PAW double counting = 82061.70046935 -81664.98928961
entropy T*S EENTRO = 0.14833112
eigenvalues EBANDS = -5172.85813056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08628395 eV
energy without entropy = -846.23461507 energy(sigma->0) = -846.13572765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.3408279E-03 (-0.5215179E-05)
number of electron 560.0000330 magnetization
augmentation part 41.6404790 magnetization
Broyden mixing:
rms(total) = 0.18586E-02 rms(broyden)= 0.18426E-02
rms(prec ) = 0.23236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
6.7869 2.9366 2.5187 1.5222 1.3490 1.3490 1.0255 1.0255 0.7579 0.7579
0.9287 0.9287 1.0144 1.0144 0.3944 0.3944 0.6639 0.6639 0.4397 0.4397
0.4188 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78129.00936345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01318821
PAW double counting = 82061.89543459 -81665.18475996
entropy T*S EENTRO = 0.14798999
eigenvalues EBANDS = -5172.42411835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08662477 eV
energy without entropy = -846.23461476 energy(sigma->0) = -846.13595477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1156890E-03 (-0.2738112E-05)
number of electron 560.0000330 magnetization
augmentation part 41.6405028 magnetization
Broyden mixing:
rms(total) = 0.93203E-03 rms(broyden)= 0.91211E-03
rms(prec ) = 0.11069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
7.2966 3.0001 2.5058 1.6987 1.6168 1.6168 1.0502 1.0502 0.7581 0.7581
1.0549 1.0549 0.9185 0.9185 0.9498 0.3944 0.3944 0.4396 0.4396 0.5860
0.5860 0.4190 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78129.07290346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01291946
PAW double counting = 82062.50589824 -81665.79516705
entropy T*S EENTRO = 0.14803562
eigenvalues EBANDS = -5172.36052747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08674046 eV
energy without entropy = -846.23477608 energy(sigma->0) = -846.13608567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1115039E-03 (-0.1503193E-05)
number of electron 560.0000330 magnetization
augmentation part 41.6405716 magnetization
Broyden mixing:
rms(total) = 0.10707E-02 rms(broyden)= 0.10623E-02
rms(prec ) = 0.12330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
7.6203 3.5554 2.5729 2.2717 1.4050 1.4050 1.0578 1.0578 0.7580 0.7580
1.1686 0.9693 0.9693 1.0375 1.0375 0.9115 0.3944 0.3944 0.4396 0.4396
0.5733 0.5733 0.4190 0.5038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78129.05897793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01194590
PAW double counting = 82061.37707422 -81664.66582846
entropy T*S EENTRO = 0.14786588
eigenvalues EBANDS = -5172.37393578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08685197 eV
energy without entropy = -846.23471785 energy(sigma->0) = -846.13614060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6004448E-04 (-0.7144109E-06)
number of electron 560.0000330 magnetization
augmentation part 41.6405645 magnetization
Broyden mixing:
rms(total) = 0.53122E-03 rms(broyden)= 0.52928E-03
rms(prec ) = 0.60826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
7.6086 3.5687 2.5924 2.3240 1.5617 1.5617 1.0704 1.0704 1.0426 1.0426
0.7580 0.7580 1.0687 1.0687 0.9150 0.9150 0.7830 0.3944 0.3944 0.4396
0.4396 0.5699 0.5699 0.4190 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78129.09172260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01203469
PAW double counting = 82060.89817456 -81664.18692091
entropy T*S EENTRO = 0.14788791
eigenvalues EBANDS = -5172.34136986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08691201 eV
energy without entropy = -846.23479993 energy(sigma->0) = -846.13620798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.9276773E-05 (-0.2555962E-06)
number of electron 560.0000330 magnetization
augmentation part 41.6405645 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.75783320
-Hartree energ DENC = -78129.09572171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01244819
PAW double counting = 82060.71409271 -81664.00290162
entropy T*S EENTRO = 0.14787310
eigenvalues EBANDS = -5172.33771615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08692129 eV
energy without entropy = -846.23479439 energy(sigma->0) = -846.13621232
--------------------------------------------------------------------------------------------------------
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 -90.0581 2 -90.0712 3 -90.1182 4 -89.8927 5 -89.9329
6 -90.0709 7 -90.2962 8 -90.0036 9 -90.0249 10 -89.6922
11 -89.8923 12 -90.1801 13 -90.0679 14 -90.0155 15 -90.1714
16 -90.0361 17 -90.9434 18 -89.8967 19 -90.1236 20 -90.0437
21 -90.2116 22 -89.9634 23 -89.9643 24 -90.5165 25 -89.8975
26 -90.2816 27 -90.0538 28 -90.9788 29 -90.6424 30 -90.4297
31 -90.5493 32 -75.4472 33 -76.0524 34 -75.9480 35 -76.0239
36 -76.4461 37 -75.9082 38 -75.9426 39 -75.5864 40 -75.9538
41 -76.0487 42 -75.9766 43 -75.7082 44 -75.9334 45 -76.2422
46 -75.9131 47 -76.5062 48 -75.4288 49 -75.8885 50 -75.9005
51 -75.7957 52 -76.4339 53 -76.0100 54 -75.9592 55 -76.0864
56 -75.9610 57 -76.0449 58 -75.9720 59 -76.1046 60 -75.9016
61 -75.8802 62 -76.3397 63 -75.4365 64 -76.2106 65 -75.9147
66 -76.6792 67 -76.4795 68 -76.1455 69 -75.9206 70 -76.3702
71 -75.9769 72 -76.1514 73 -75.9699 74 -76.2836 75 -75.9713
76 -76.5283 77 -76.0187 78 -76.1789 79 -75.4345 80 -75.8207
81 -75.8960 82 -76.3229 83 -76.4850 84 -75.9317 85 -75.9458
86 -76.7068 87 -75.9856 88 -76.2730 89 -75.9820 90 -76.1755
91 -75.9099 92 -75.8527 93 -75.9165 94 -76.2467 95 -76.0835
96 -76.1754 97 -76.1430 98 -76.1512 99 -75.6272 100 -75.7106
101 -76.2464 102 -38.9293 103 -40.6808 104 -38.9423 105 -40.6609
106 -38.9120 107 -40.7078 108 -38.9307 109 -40.7150 110 -40.1721
111 -40.2234 112 -40.4005 113 -40.0030 114 -39.7391 115 -40.0236
116 -40.2265 117 -39.7392
E-fermi : -2.2746 XC(G=0): -6.1387 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1759 2.00000
2 -21.6415 2.00000
3 -21.5884 2.00000
4 -21.4853 2.00000
5 -21.4446 2.00000
6 -21.3508 2.00000
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196 -4.3354 2.00000
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199 -4.2852 2.00000
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206 -4.0862 2.00000
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215 -3.8449 2.00000
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217 -3.8236 2.00000
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225 -3.6282 2.00000
226 -3.5903 2.00000
227 -3.5773 2.00000
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234 -3.4641 2.00000
235 -3.4299 2.00000
236 -3.3993 2.00000
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238 -3.3651 2.00000
239 -3.3468 2.00000
240 -3.3340 2.00000
241 -3.3284 2.00000
242 -3.2814 2.00000
243 -3.2672 2.00000
244 -3.2531 2.00000
245 -3.2232 2.00000
246 -3.2126 2.00000
247 -3.1595 2.00000
248 -3.1391 2.00000
249 -3.1207 2.00000
250 -3.1198 2.00000
251 -3.0859 2.00000
252 -3.0728 2.00000
253 -3.0494 2.00000
254 -3.0430 2.00000
255 -2.9895 2.00001
256 -2.9726 2.00001
257 -2.9615 2.00001
258 -2.9288 2.00004
259 -2.9243 2.00004
260 -2.9025 2.00008
261 -2.8889 2.00012
262 -2.8746 2.00019
263 -2.8472 2.00039
264 -2.8215 2.00076
265 -2.8101 2.00101
266 -2.7802 2.00204
267 -2.7266 2.00632
268 -2.7130 2.00820
269 -2.6652 2.01855
270 -2.6279 2.03150
271 -2.6187 2.03534
272 -2.5688 2.05786
273 -2.5204 2.07091
274 -2.5062 2.06942
275 -2.4627 2.03555
276 -2.4513 2.01686
277 -2.4271 1.95944
278 -2.4176 1.92995
279 -2.3749 1.74168
280 -2.3651 1.68557
281 2.6473 -0.00000
282 3.1224 0.00000
283 3.5634 0.00000
284 3.9352 0.00000
285 4.3708 0.00000
286 4.3802 0.00000
287 4.4481 0.00000
288 4.5245 0.00000
289 4.6259 0.00000
290 4.7758 0.00000
291 4.8170 0.00000
292 4.9664 0.00000
293 5.1040 0.00000
294 5.1645 0.00000
295 5.2962 0.00000
296 5.3397 0.00000
297 5.4114 0.00000
298 5.4428 0.00000
299 5.5043 0.00000
300 5.5404 0.00000
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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 57541.19903 57654.72857-69095.35862 -9.24724 312.93470 -181.34828
Hartree 67681.91119 67414.51150-56966.95462 23.11845 305.02453 -83.23956
E(xc) -2610.21181 -2608.20223 -2609.87569 0.84674 -0.06864 -0.41573
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -17.9721597 -30.4853161 -46.7240134 8.0051423 -2.1278368 3.2235599
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.849E+02 -.879E+02 0.412E+02 0.135E-12 0.426E-12 -.270E-11 0.849E+02 0.879E+02 -.412E+02 0.765E-02 -.111E-01 0.550E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.034055 0.029065 0.032508
3.58959 1.21708 7.20073 -0.053996 -0.047643 0.037469
2.96116 0.86904 14.27319 0.027267 -0.080423 0.028998
0.92656 3.88259 3.51145 -0.025615 0.003109 0.099472
0.85831 3.73111 10.84176 -0.164770 0.317615 -0.612486
3.37277 3.62283 5.36114 0.021455 0.006494 0.088829
3.32518 3.41170 12.58987 0.214281 0.349266 0.227836
1.20356 6.15965 8.95365 -0.036258 -0.131657 0.129905
3.64701 6.09212 7.18926 0.042854 0.022267 0.118096
3.12110 5.83121 14.43626 -0.610590 -0.170818 -1.152496
1.05408 8.74028 3.43899 0.014620 0.007257 0.110795
0.80825 8.54511 10.86511 0.264998 -0.092680 -0.046188
3.45220 8.50379 5.35799 0.000269 -0.045044 0.111439
3.31903 8.18943 12.62575 0.001335 -0.120210 -0.103920
6.03615 1.69686 9.06506 0.061274 -0.081192 -0.202902
8.42030 0.97298 7.22532 0.063583 0.004122 0.018064
7.92188 1.18902 14.44737 -0.047494 -0.050740 -0.060658
5.76205 3.60490 3.48479 0.005717 0.024289 0.100108
5.79472 4.14746 10.80471 -0.214630 0.870382 -0.301666
8.20043 3.39586 5.38124 0.031956 -0.010429 0.102201
8.11491 3.44501 12.56176 -0.065835 0.034697 -0.072533
6.10805 6.62384 9.02796 -0.064343 -0.060617 0.141144
8.48264 5.90085 7.15209 -0.020582 0.037830 0.101518
7.94822 6.39756 15.28752 -0.509053 -0.079188 0.002016
5.83325 8.48218 3.46283 -0.005733 0.019043 0.106879
5.69748 9.02149 10.85720 0.401164 -0.669836 0.546150
8.29882 8.29484 5.30974 0.011617 -0.016711 0.135882
8.14595 8.34476 12.77081 -0.067920 -0.001352 -0.090362
9.39703 3.78427 15.24275 0.040630 0.004938 -0.060942
5.30598 2.11144 15.28745 -0.045241 0.478661 0.278082
5.88708 4.84695 16.87354 0.812820 -0.461095 -0.458009
0.64439 0.17696 2.42622 -0.009923 -0.007889 -0.039723
0.74100 0.30869 10.27768 -0.118330 0.014478 -0.081191
2.88448 2.37469 6.29324 -0.007038 0.045289 -0.027910
2.98173 1.83329 12.94910 -0.027412 0.107333 -0.020235
1.45151 2.64674 2.52576 0.007667 0.003484 -0.049645
1.46876 2.72366 9.72716 -0.029727 -0.083944 -0.036160
4.02164 4.79926 6.28100 0.006991 -0.114963 -0.066004
3.45951 4.31314 13.96665 -0.013624 -0.189587 -0.137236
4.47974 3.03892 4.31776 0.061858 -0.021784 -0.059304
4.31661 3.68215 11.26569 -0.570195 -0.686129 1.456040
2.11706 4.27240 4.55941 -0.077547 0.018930 -0.063200
1.88039 3.95865 12.04851 -0.018403 -0.017294 0.083772
2.55190 0.71329 8.35220 0.036104 0.001333 -0.029135
1.47201 0.72446 14.92389 -0.011670 0.015098 0.014673
0.08341 1.43866 7.87971 -0.020159 0.026040 -0.043550
8.73173 2.25271 15.40965 0.014120 0.046897 0.064259
0.44175 5.09899 2.57529 0.006005 -0.000571 -0.026084
0.63773 5.16482 10.10864 -0.225388 0.101526 -0.325164
2.95125 7.26048 6.28911 -0.025876 0.085715 -0.075010
3.65661 6.69839 13.15088 0.013745 0.237823 0.015816
1.56248 7.45987 2.50371 0.003775 -0.017184 -0.042424
1.35048 7.61258 9.66019 -0.035797 0.074310 0.029945
4.05657 9.69745 6.29069 0.015633 -0.066641 -0.050598
3.63254 9.19233 13.86835 -0.014655 0.037234 0.020984
4.59099 7.91576 4.35308 0.067999 0.007387 -0.053002
4.23281 8.50859 11.33557 0.338631 0.185624 -0.353937
2.22236 9.13945 4.50719 -0.074550 0.020668 -0.066151
1.77209 8.44909 12.17525 0.036274 -0.016212 0.056947
2.64685 5.65476 8.40204 0.019350 0.019097 -0.058456
0.22681 6.28753 7.66557 0.004469 0.042639 -0.062410
9.08030 5.30010 15.87358 -0.104638 -0.015201 0.079549
5.38392 9.65427 2.45359 0.029917 -0.017304 -0.036828
5.55520 0.81078 10.34841 0.077772 -0.044987 0.240712
7.91224 1.92803 6.01403 -0.023286 0.069138 -0.035591
7.61965 1.95024 13.02157 0.005572 -0.001405 0.039610
6.28554 2.33641 2.54176 -0.004663 -0.009414 -0.041964
6.36658 3.19261 9.61539 0.060255 -0.058832 0.178960
8.51294 4.36385 6.64820 -0.003651 -0.109239 -0.090952
8.92742 4.18743 13.73203 0.020550 0.013640 0.079694
9.44878 3.23774 4.36018 0.096913 -0.016344 -0.081433
9.16950 3.21020 11.41731 1.207799 -0.290679 -1.803359
6.92645 3.97821 4.56292 -0.072713 0.021888 -0.058629
6.82943 4.25689 12.05497 0.028860 -0.007192 0.055061
7.34095 0.97883 8.43504 -0.091437 0.029748 0.056397
6.50929 0.93688 15.25919 -0.123030 0.193973 0.088287
4.89956 1.84076 7.92183 0.032323 0.013237 0.044122
3.84113 1.44048 15.53343 0.144128 0.047915 0.040694
5.34721 4.79373 2.48188 0.015559 0.011328 -0.056667
5.67529 5.67096 10.26805 -0.181282 0.026656 -0.319828
7.99725 6.80777 5.89551 -0.017699 0.075528 -0.073036
8.05713 7.00514 13.73621 -0.026287 -0.111241 0.187588
6.32564 7.19929 2.52386 0.011213 -0.002837 -0.039501
6.26555 8.12359 9.63228 -0.016806 0.107896 -0.072736
8.61515 9.23336 6.60173 0.006855 -0.078784 -0.068637
8.63010 9.53458 13.90212 0.000150 0.070300 0.063881
9.54610 8.16156 4.28925 0.097936 -0.005795 -0.079028
9.07397 8.10290 11.39116 -0.759311 0.241465 1.768567
7.02883 8.89158 4.49465 -0.087977 0.051953 -0.083909
6.70777 8.85050 12.16616 0.017433 0.010366 0.061111
7.51065 6.08997 8.43386 0.014589 -0.020206 -0.042907
6.52268 5.58106 15.48189 -0.292812 0.234803 0.820151
5.01577 6.66898 7.83504 -0.038703 0.011205 -0.090996
3.88264 6.02555 15.84178 0.013991 1.514780 2.673476
5.49469 3.30051 16.37762 -0.521707 0.416183 0.004517
5.29965 2.67990 13.73646 -0.068223 -0.032066 0.063509
8.09763 7.61659 16.38118 0.025537 -0.026036 0.015306
1.18025 3.55886 15.75015 -0.041070 -0.020060 -0.003568
1.57320 6.32553 14.59370 -0.111962 0.035696 0.065740
7.17216 4.36266 17.82177 0.270334 0.132817 0.327965
4.94585 5.70684 17.99730 0.504994 -0.586969 -0.012943
0.95210 1.12076 2.52247 -0.001017 -0.007409 0.007528
1.89314 2.93082 1.70904 0.006331 -0.011795 0.023776
0.88183 5.99330 2.57623 -0.001411 -0.011542 0.013243
1.99364 7.70856 1.66965 0.000835 -0.008659 0.038962
5.71907 0.84666 2.54068 0.000650 -0.016769 -0.010203
6.66177 2.60193 1.68657 0.001612 -0.006193 0.028592
5.72170 5.71592 2.54705 0.004976 -0.009946 0.010735
6.71525 7.45201 1.67072 0.007907 -0.011522 0.035279
5.98480 2.25614 13.17312 0.001275 -0.014564 -0.003056
0.79399 0.16873 14.49221 -0.044486 -0.025145 -0.025402
7.49711 8.37616 16.28894 0.025938 -0.019568 -0.014056
1.42859 2.61003 15.77298 -0.000802 0.025843 -0.010274
1.07447 6.00439 15.36970 -0.069569 0.040870 -0.014808
7.93025 4.94995 17.97931 -0.140694 0.089619 -0.079175
5.23357 5.55975 18.93465 -0.023985 -0.014634 -0.917742
3.59293 6.65804 16.62266 0.734965 -1.832613 -2.276919
-----------------------------------------------------------------------------------
total drift: 0.012893 -0.002446 0.048628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0869212890 eV
energy without entropy= -846.2347943904 energy(sigma->0) = -846.13621232
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.604 0.918 0.464 1.986
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.996 0.511 2.138
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.626 0.994 0.522 2.143
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.133
23 0.621 0.989 0.524 2.133
24 0.616 0.924 0.449 1.989
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.600 0.894 0.435 1.928
29 0.622 0.949 0.467 2.038
30 0.622 0.959 0.481 2.062
31 0.604 0.881 0.414 1.898
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.217
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 1.235 2.990 0.006 4.231
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.237 3.004 0.006 4.247
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 1.236 2.960 0.006 4.202
48 1.238 2.973 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 2.986 0.006 4.231
52 1.238 2.971 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.948 0.007 4.196
77 1.231 3.006 0.005 4.242
78 1.243 2.971 0.007 4.221
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
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 1.234 2.950 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.240 2.945 0.006 4.191
93 1.230 3.008 0.005 4.243
94 1.237 2.954 0.008 4.199
95 1.227 2.983 0.004 4.213
96 1.247 2.977 0.011 4.234
97 1.243 2.953 0.011 4.207
98 1.246 2.954 0.011 4.212
99 1.245 2.963 0.011 4.218
100 1.245 2.949 0.010 4.204
101 1.248 2.917 0.010 4.175
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 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.148 0.005 0.000 0.154
117 0.130 0.004 0.000 0.134
--------------------------------------------------
tot 108.09 239.09 16.03 363.21
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): 1076.861
User time (sec): 866.754
System time (sec): 210.107
Elapsed time (sec): 1077.411
Maximum memory used (kb): 948332.
Average memory used (kb): N/A
Minor page faults: 339809
Major page faults: 0
Voluntary context switches: 25956