./iterations/neb0_image08_iter66_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 20:37:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 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 1.59 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 0.349 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 0.315 0.597 0.614- 39 1.62 94 1.63 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.64 76 1.65 47 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 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.659 0.654- 92 1.64 97 1.64 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 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.540 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.610 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 0.304 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 0.352 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 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.897 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 0.371 0.688 0.560- 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 1.63
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 0.181 0.869 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 0.927 0.543 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 0.781 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 0.916 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 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.392 0.151 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 0.823 0.719 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 0.880 0.979 0.595- 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 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.97 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.63
100 0.738 0.452 0.764- 115 0.97 31 1.66
101 0.504 0.577 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 0.612 0.232 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.697- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.812 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.98
117 0.370 0.665 0.706- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302980460 0.089666780 0.609341660
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341173880 0.349463210 0.536970450
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314785760 0.597150680 0.613522880
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339729710 0.842344260 0.538521100
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810275290 0.124038500 0.617626760
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832746660 0.354040020 0.536234930
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813375460 0.659273990 0.653946690
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834768980 0.856185190 0.545538190
0.963474480 0.389355960 0.650835250
0.540490930 0.223121130 0.653018470
0.609502180 0.495103460 0.720824240
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303960910 0.188115680 0.552539060
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352308070 0.441742240 0.594788850
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192501400 0.406152550 0.514219210
0.261885800 0.073200270 0.356510000
0.150118100 0.073821690 0.637044270
0.008559350 0.147641230 0.336342060
0.896549420 0.232147210 0.658259080
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.370601130 0.688116890 0.559590800
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373124250 0.945087530 0.591663990
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180616560 0.868864330 0.519926420
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927309480 0.543307190 0.678278450
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780500430 0.201392890 0.556478030
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916317780 0.430156940 0.586194360
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700848140 0.437507310 0.514642020
0.753356380 0.100451130 0.360046030
0.665490800 0.105030550 0.653128960
0.502812360 0.188906410 0.338139770
0.391903500 0.150898810 0.663088260
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823219560 0.719342040 0.587489050
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880460730 0.978980250 0.594671620
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687791230 0.908219100 0.519494210
0.770772090 0.624976230 0.359995680
0.667005690 0.581469460 0.664948580
0.514737690 0.684396840 0.334435130
0.401800790 0.615346900 0.672325500
0.555396100 0.344935610 0.699294410
0.541230470 0.277624120 0.586228500
0.835351840 0.784964260 0.699804190
0.120557500 0.368075130 0.672243960
0.156785400 0.649031550 0.622602500
0.738413140 0.452298380 0.763543070
0.503965790 0.576860140 0.765276690
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
0.611684350 0.231641330 0.563005500
0.080514610 0.016585940 0.618663710
0.771346370 0.861181390 0.696614910
0.146867850 0.271013240 0.673514640
0.108623200 0.617694790 0.656747950
0.812050530 0.518752110 0.767160320
0.538184870 0.571658610 0.804361350
0.369597460 0.665195660 0.705637350
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
0.30298046 0.08966678 0.60934166
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34117388 0.34946321 0.53697045
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31478576 0.59715068 0.61352288
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33972971 0.84234426 0.53852110
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81027529 0.12403850 0.61762676
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83274666 0.35404002 0.53623493
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81337546 0.65927399 0.65394669
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83476898 0.85618519 0.54553819
0.96347448 0.38935596 0.65083525
0.54049093 0.22312113 0.65301847
0.60950218 0.49510346 0.72082424
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30396091 0.18811568 0.55253906
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35230807 0.44174224 0.59478885
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19250140 0.40615255 0.51421921
0.26188580 0.07320027 0.35651000
0.15011810 0.07382169 0.63704427
0.00855935 0.14764123 0.33634206
0.89654942 0.23214721 0.65825908
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37060113 0.68811689 0.55959080
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37312425 0.94508753 0.59166399
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18061656 0.86886433 0.51992642
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92730948 0.54330719 0.67827845
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78050043 0.20139289 0.55647803
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91631778 0.43015694 0.58619436
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70084814 0.43750731 0.51464202
0.75335638 0.10045113 0.36004603
0.66549080 0.10503055 0.65312896
0.50281236 0.18890641 0.33813977
0.39190350 0.15089881 0.66308826
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82321956 0.71934204 0.58748905
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88046073 0.97898025 0.59467162
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68779123 0.90821910 0.51949421
0.77077209 0.62497623 0.35999568
0.66700569 0.58146946 0.66494858
0.51473769 0.68439684 0.33443513
0.40180079 0.61534690 0.67232550
0.55539610 0.34493561 0.69929441
0.54123047 0.27762412 0.58622850
0.83535184 0.78496426 0.69980419
0.12055750 0.36807513 0.67224396
0.15678540 0.64903155 0.62260250
0.73841314 0.45229838 0.76354307
0.50396579 0.57686014 0.76527669
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
0.61168435 0.23164133 0.56300550
0.08051461 0.01658594 0.61866371
0.77134637 0.86118139 0.69661491
0.14686785 0.27101324 0.67351464
0.10862320 0.61769479 0.65674795
0.81205053 0.51875211 0.76716032
0.53818487 0.57165861 0.80436135
0.36959746 0.66519566 0.70563735
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95233856 0.87374180 14.27546142
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32450746 3.40528135 12.57997187
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06737318 5.81882731 14.37341771
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31043501 8.20807202 12.61630000
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89558171 1.20867084 14.46956209
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11454993 3.44987925 12.56274034
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92579076 6.42417673 15.32045379
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13425607 8.34294247 12.78069414
9.38840364 3.79400907 15.24755997
5.26671658 2.17416369 15.29870775
5.93918428 4.82444655 16.88723963
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96189237 1.83305938 12.94470829
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43300257 4.30447774 13.93452285
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87579524 3.95768042 12.04696310
2.55189904 0.71328685 8.35220220
1.46279880 0.71934217 14.92446930
0.08340505 1.43866339 7.87971415
8.73626444 2.26211670 15.42148308
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.61125600 6.70523117 13.10991419
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63584209 9.20923532 13.86131463
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.75998556 8.46649207 12.18066979
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03600031 5.29415912 15.89049048
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60544595 1.96243677 13.03698921
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92889367 4.19158687 13.73317388
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82928855 4.26321123 12.05686856
7.34094564 0.97882796 8.43504318
6.48475531 1.02345129 15.30129627
4.89956454 1.84076451 7.92183033
3.81883311 1.47040629 15.53461957
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02171482 7.00949903 13.76350547
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57949110 9.53949683 13.93177642
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70205784 8.84997754 12.17054411
7.51064989 6.08996838 8.43386359
6.49951689 5.66602449 15.57820255
5.01576877 6.66898182 7.83503921
3.91527547 5.99613710 15.75102667
5.41195733 3.36116296 16.38284566
5.27392289 2.70525826 13.73397370
8.13993564 7.64894294 16.39478863
1.17475086 3.58664185 15.74911638
1.52776711 6.32437111 14.58613214
7.19533393 4.40734015 17.88804271
4.91080393 5.62110980 17.92865740
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
5.96044805 2.25718724 13.18991269
0.78456012 0.16161871 14.49385543
7.51624586 8.39162704 16.32007119
1.43112733 2.64083973 15.77888546
1.05845922 6.01901570 15.38608081
7.91288022 5.05488656 17.97278649
5.24424559 5.57042443 18.84432031
3.60147592 6.48187937 16.53144603
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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) : 0.4236861E+04 (-0.2386328E+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 = 46094.61505858
-Hartree energ DENC = -76200.54395884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97090190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00835773
eigenvalues EBANDS = -1930.23284605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.86071426 eV
energy without entropy = 4236.86907199 energy(sigma->0) = 4236.86350017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665151E+04 (-0.4565970E+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 = 46094.61505858
-Hartree energ DENC = -76200.54395884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97090190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01145367
eigenvalues EBANDS = -6595.40370950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.29033780 eV
energy without entropy = -428.30179146 energy(sigma->0) = -428.29415568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146240E+03 (-0.5124483E+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 = 46094.61505858
-Hartree energ DENC = -76200.54395884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97090190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18149901
eigenvalues EBANDS = -7110.19779155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.91437450 eV
energy without entropy = -943.09587350 energy(sigma->0) = -942.97487417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225414E+02 (-0.1220870E+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 = 46094.61505858
-Hartree energ DENC = -76200.54395884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97090190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18615490
eigenvalues EBANDS = -7122.45658857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16851563 eV
energy without entropy = -955.35467053 energy(sigma->0) = -955.23056727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4028785E+00 (-0.4023377E+00)
number of electron 560.0000466 magnetization
augmentation part 51.8862817 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -76200.54395884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97090190
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18572650
eigenvalues EBANDS = -7122.85903864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57139410 eV
energy without entropy = -955.75712060 energy(sigma->0) = -955.63330293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079694E+03 (-0.4713764E+02)
number of electron 560.0000392 magnetization
augmentation part 42.2484643 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37615E+01
rms(prec ) = 0.37976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -77527.95739101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81665743
PAW double counting = 45899.28876054 -45502.65983530
entropy T*S EENTRO = 0.06642678
eigenvalues EBANDS = -5747.48881561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.60196759 eV
energy without entropy = -847.66839438 energy(sigma->0) = -847.62410986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6181974E+00 (-0.1483570E+01)
number of electron 560.0000392 magnetization
augmentation part 41.5637148 magnetization
Broyden mixing:
rms(total) = 0.14811E+01 rms(broyden)= 0.14809E+01
rms(prec ) = 0.15108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2776 1.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -77745.51331558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96794090
PAW double counting = 65493.96575394 -65097.01756304
entropy T*S EENTRO = 0.09897877
eigenvalues EBANDS = -5540.81779472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98377016 eV
energy without entropy = -847.08274892 energy(sigma->0) = -847.01676308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3115133E+00 (-0.1897041E+00)
number of electron 560.0000396 magnetization
augmentation part 41.7837014 magnetization
Broyden mixing:
rms(total) = 0.60552E+00 rms(broyden)= 0.60543E+00
rms(prec ) = 0.62538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
1.0730 1.0730 2.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -77858.54592343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03598203
PAW double counting = 75937.85750599 -75540.93321497
entropy T*S EENTRO = 0.03019246
eigenvalues EBANDS = -5431.44902853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67225689 eV
energy without entropy = -846.70244935 energy(sigma->0) = -846.68232104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.7367023E-01 (-0.8341109E-01)
number of electron 560.0000393 magnetization
augmentation part 41.7068239 magnetization
Broyden mixing:
rms(total) = 0.15273E+00 rms(broyden)= 0.15251E+00
rms(prec ) = 0.16704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.4864 1.1258 1.1258 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -77978.81266779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.05945432
PAW double counting = 82624.11871799 -82227.74377894
entropy T*S EENTRO = 0.02826040
eigenvalues EBANDS = -5315.58080220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59858666 eV
energy without entropy = -846.62684706 energy(sigma->0) = -846.60800679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.4732993E-01 (-0.1567773E-01)
number of electron 560.0000391 magnetization
augmentation part 41.6723642 magnetization
Broyden mixing:
rms(total) = 0.14476E+00 rms(broyden)= 0.14439E+00
rms(prec ) = 0.16445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.4891 1.1351 1.1351 0.6086 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78010.44497569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16290526
PAW double counting = 83248.75463978 -82852.41021790
entropy T*S EENTRO = 0.10463098
eigenvalues EBANDS = -5285.05046872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55125673 eV
energy without entropy = -846.65588771 energy(sigma->0) = -846.58613372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3292011E-01 (-0.4681361E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6759748 magnetization
Broyden mixing:
rms(total) = 0.10285E+00 rms(broyden)= 0.10267E+00
rms(prec ) = 0.12100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
2.5054 1.2725 1.0731 0.6588 0.5799 0.5799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78011.80125962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21195818
PAW double counting = 83152.37109488 -82756.00109222
entropy T*S EENTRO = 0.12924546
eigenvalues EBANDS = -5283.76051287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51833662 eV
energy without entropy = -846.64758208 energy(sigma->0) = -846.56141844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) : 0.2901272E-02 (-0.1541355E-01)
number of electron 560.0000393 magnetization
augmentation part 41.6757639 magnetization
Broyden mixing:
rms(total) = 0.10008E+00 rms(broyden)= 0.99614E-01
rms(prec ) = 0.11623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
2.5527 1.2734 1.0908 0.8067 0.8067 0.4317 0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78019.02311692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35305850
PAW double counting = 83013.96373026 -82617.56102407
entropy T*S EENTRO = 0.13038250
eigenvalues EBANDS = -5276.71069519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51543535 eV
energy without entropy = -846.64581785 energy(sigma->0) = -846.55889618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.7460705E-02 (-0.1064900E-01)
number of electron 560.0000393 magnetization
augmentation part 41.6738383 magnetization
Broyden mixing:
rms(total) = 0.88446E-01 rms(broyden)= 0.87833E-01
rms(prec ) = 0.10688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
2.5416 1.5213 1.0105 0.9060 0.7198 0.7198 0.3479 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78029.60727677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50951080
PAW double counting = 82968.97645603 -82572.54429890
entropy T*S EENTRO = 0.13574239
eigenvalues EBANDS = -5266.31033776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50797464 eV
energy without entropy = -846.64371703 energy(sigma->0) = -846.55322210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) : 0.5728942E-02 (-0.8747224E-02)
number of electron 560.0000392 magnetization
augmentation part 41.6712032 magnetization
Broyden mixing:
rms(total) = 0.62189E-01 rms(broyden)= 0.61652E-01
rms(prec ) = 0.73690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
2.5588 1.7356 1.0210 0.9783 0.9783 0.6168 0.4631 0.4631 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78037.55778808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57321112
PAW double counting = 82820.69577117 -82424.23586200
entropy T*S EENTRO = 0.14215085
eigenvalues EBANDS = -5258.45195833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50224570 eV
energy without entropy = -846.64439655 energy(sigma->0) = -846.54962932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.6249941E-02 (-0.2536297E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6719674 magnetization
Broyden mixing:
rms(total) = 0.38016E-01 rms(broyden)= 0.37862E-01
rms(prec ) = 0.48028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
2.5307 2.3182 1.0325 1.0325 0.6927 0.6927 0.7151 0.3935 0.3935 0.3836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78049.32490208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66580550
PAW double counting = 82637.71099523 -82241.20232935
entropy T*S EENTRO = 0.14372966
eigenvalues EBANDS = -5246.82152430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49599576 eV
energy without entropy = -846.63972542 energy(sigma->0) = -846.54390565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1122916E-02 (-0.1586932E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6724306 magnetization
Broyden mixing:
rms(total) = 0.36459E-01 rms(broyden)= 0.36321E-01
rms(prec ) = 0.45868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
2.5796 2.2475 1.0619 1.0619 0.9266 0.8760 0.8760 0.4233 0.4233 0.3226
0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78060.59399985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73052903
PAW double counting = 82470.34199477 -82073.79061366
entropy T*S EENTRO = 0.14632690
eigenvalues EBANDS = -5235.66133960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49487284 eV
energy without entropy = -846.64119974 energy(sigma->0) = -846.54364847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1272067E-03 (-0.1157948E-02)
number of electron 560.0000393 magnetization
augmentation part 41.6735797 magnetization
Broyden mixing:
rms(total) = 0.40077E-01 rms(broyden)= 0.39918E-01
rms(prec ) = 0.48931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.5955 2.3146 1.1550 1.1550 1.0420 1.0420 0.8648 0.4773 0.4773 0.4038
0.4038 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78067.05192121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75026168
PAW double counting = 82468.60100641 -82072.03924280
entropy T*S EENTRO = 0.14567521
eigenvalues EBANDS = -5229.23300891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49500005 eV
energy without entropy = -846.64067526 energy(sigma->0) = -846.54355845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.1237191E-03 (-0.7469704E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6727732 magnetization
Broyden mixing:
rms(total) = 0.17551E-01 rms(broyden)= 0.17333E-01
rms(prec ) = 0.23642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
2.5853 2.5853 1.1346 1.1346 1.0809 1.0809 0.6943 0.6943 0.4500 0.4500
0.4379 0.4379 0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78076.46648324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78933728
PAW double counting = 82456.97337327 -82060.40108291
entropy T*S EENTRO = 0.14786352
eigenvalues EBANDS = -5219.87011381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49487633 eV
energy without entropy = -846.64273985 energy(sigma->0) = -846.54416417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1095236E-02 (-0.2274808E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6720464 magnetization
Broyden mixing:
rms(total) = 0.10848E-01 rms(broyden)= 0.10788E-01
rms(prec ) = 0.15173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
2.9239 2.6066 1.1519 1.1519 1.1413 1.1413 0.9080 0.9080 0.5674 0.4683
0.4683 0.4208 0.4208 0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78082.13664623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81649815
PAW double counting = 82425.74903122 -82029.16787002
entropy T*S EENTRO = 0.14853650
eigenvalues EBANDS = -5214.23775076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49597157 eV
energy without entropy = -846.64450807 energy(sigma->0) = -846.54548373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.2628251E-02 (-0.1459879E-03)
number of electron 560.0000392 magnetization
augmentation part 41.6717863 magnetization
Broyden mixing:
rms(total) = 0.97200E-02 rms(broyden)= 0.96895E-02
rms(prec ) = 0.12674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
3.3712 2.5936 1.4688 1.1083 1.1169 1.1169 1.0023 1.0023 0.6286 0.6286
0.4583 0.4583 0.4116 0.4116 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78089.64271429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84700515
PAW double counting = 82424.07835921 -82027.49043784
entropy T*S EENTRO = 0.14943811
eigenvalues EBANDS = -5206.77247973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49859982 eV
energy without entropy = -846.64803793 energy(sigma->0) = -846.54841252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2889205E-02 (-0.6772914E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6711103 magnetization
Broyden mixing:
rms(total) = 0.89281E-02 rms(broyden)= 0.89166E-02
rms(prec ) = 0.11153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
4.2132 2.5982 1.9759 1.0920 1.0920 1.0591 1.0207 1.0207 0.8249 0.8249
0.4632 0.4632 0.5028 0.4181 0.4181 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78095.42623394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86697779
PAW double counting = 82444.58351921 -82047.99604068
entropy T*S EENTRO = 0.14987642
eigenvalues EBANDS = -5201.01181739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50148902 eV
energy without entropy = -846.65136544 energy(sigma->0) = -846.55144783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2475310E-02 (-0.4063427E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6711223 magnetization
Broyden mixing:
rms(total) = 0.57839E-02 rms(broyden)= 0.57623E-02
rms(prec ) = 0.71992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
4.6621 2.6135 2.3353 1.1008 1.1008 1.0769 1.0769 1.0689 0.8994 0.8994
0.7382 0.4626 0.4626 0.5226 0.4177 0.4177 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78099.67301317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87606183
PAW double counting = 82465.20887489 -82068.62380869
entropy T*S EENTRO = 0.14984422
eigenvalues EBANDS = -5196.77415298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50396433 eV
energy without entropy = -846.65380855 energy(sigma->0) = -846.55391240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1515342E-02 (-0.3006432E-04)
number of electron 560.0000392 magnetization
augmentation part 41.6709995 magnetization
Broyden mixing:
rms(total) = 0.26189E-02 rms(broyden)= 0.25869E-02
rms(prec ) = 0.31690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
5.1685 2.6799 2.4577 1.2806 1.0822 1.0822 1.0491 1.0491 0.9295 0.9295
0.8051 0.8051 0.4628 0.4628 0.5250 0.4179 0.4179 0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78101.91023497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87652815
PAW double counting = 82482.46745494 -82085.88665340
entropy T*S EENTRO = 0.14996362
eigenvalues EBANDS = -5194.53476759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50547967 eV
energy without entropy = -846.65544330 energy(sigma->0) = -846.55546755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.8196868E-03 (-0.9234533E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6709878 magnetization
Broyden mixing:
rms(total) = 0.18568E-02 rms(broyden)= 0.18526E-02
rms(prec ) = 0.22431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
5.9528 2.6967 2.4986 1.4237 1.4237 1.1295 1.1295 1.0858 1.0858 0.8617
0.8617 0.7372 0.7372 0.4627 0.4627 0.4178 0.4178 0.3346 0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78102.90436691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87495071
PAW double counting = 82487.52525998 -82090.94639336
entropy T*S EENTRO = 0.14991925
eigenvalues EBANDS = -5193.53789860
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50629936 eV
energy without entropy = -846.65621862 energy(sigma->0) = -846.55627245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.4430706E-03 (-0.2475503E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6709471 magnetization
Broyden mixing:
rms(total) = 0.10553E-02 rms(broyden)= 0.10530E-02
rms(prec ) = 0.13113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
6.8598 2.8853 2.5311 1.9406 1.1158 1.1158 1.3028 1.1442 1.1442 0.8573
0.8573 0.8545 0.7996 0.7996 0.4627 0.4627 0.3346 0.4178 0.4178 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78103.61375847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87546498
PAW double counting = 82486.55112331 -82089.97246761
entropy T*S EENTRO = 0.14996038
eigenvalues EBANDS = -5192.82929459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50674243 eV
energy without entropy = -846.65670281 energy(sigma->0) = -846.55672922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3070931E-03 (-0.1086363E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6709404 magnetization
Broyden mixing:
rms(total) = 0.62738E-03 rms(broyden)= 0.62649E-03
rms(prec ) = 0.77794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
7.4285 3.0454 2.4911 2.4911 1.1308 1.1308 1.1923 1.1923 1.0613 1.0613
0.8746 0.8746 0.9131 0.8051 0.8051 0.4627 0.4627 0.3346 0.4178 0.4178
0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78103.97989987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87479474
PAW double counting = 82485.79833878 -82089.21997903
entropy T*S EENTRO = 0.14988417
eigenvalues EBANDS = -5192.46241789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50704953 eV
energy without entropy = -846.65693370 energy(sigma->0) = -846.55701092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1116961E-03 (-0.1046096E-05)
number of electron 560.0000392 magnetization
augmentation part 41.6709498 magnetization
Broyden mixing:
rms(total) = 0.32654E-03 rms(broyden)= 0.32300E-03
rms(prec ) = 0.40266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
7.5821 3.3001 2.4853 2.4853 1.5118 1.1309 1.1309 1.1313 1.1313 1.0900
1.0900 0.8578 0.8578 0.7973 0.7973 0.7008 0.4627 0.4627 0.3346 0.4178
0.4178 0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78104.10193294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87478759
PAW double counting = 82483.99608172 -82087.41737223
entropy T*S EENTRO = 0.14985717
eigenvalues EBANDS = -5192.34081210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50716122 eV
energy without entropy = -846.65701840 energy(sigma->0) = -846.55711361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4343309E-04 (-0.3750195E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6709540 magnetization
Broyden mixing:
rms(total) = 0.38120E-03 rms(broyden)= 0.38011E-03
rms(prec ) = 0.47627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
7.6423 3.5400 2.5677 2.2143 2.2143 1.1034 1.1034 1.1648 1.1648 1.0894
1.0894 0.8810 0.8810 0.8350 0.8350 0.7774 0.7774 0.4627 0.4627 0.3346
0.4178 0.4178 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78104.10464522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87468699
PAW double counting = 82483.77297711 -82087.19412671
entropy T*S EENTRO = 0.14981813
eigenvalues EBANDS = -5192.33814453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50720465 eV
energy without entropy = -846.65702278 energy(sigma->0) = -846.55714403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1744758E-04 (-0.2205202E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6709517 magnetization
Broyden mixing:
rms(total) = 0.20860E-03 rms(broyden)= 0.20772E-03
rms(prec ) = 0.24635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
7.8719 3.9817 2.9365 2.6269 2.1138 1.1396 1.1396 1.2240 1.2240 1.1144
1.1144 1.1037 0.8625 0.8625 0.9634 0.7822 0.7822 0.7656 0.4627 0.4627
0.3346 0.4178 0.4178 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78104.08799055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87471887
PAW double counting = 82484.00001291 -82087.42110617
entropy T*S EENTRO = 0.14979512
eigenvalues EBANDS = -5192.35488186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50722210 eV
energy without entropy = -846.65701722 energy(sigma->0) = -846.55715381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1091885E-04 (-0.1591193E-06)
number of electron 560.0000392 magnetization
augmentation part 41.6709476 magnetization
Broyden mixing:
rms(total) = 0.19854E-03 rms(broyden)= 0.19660E-03
rms(prec ) = 0.25394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
8.0495 4.5179 2.7312 2.5769 2.2618 1.2287 1.2287 1.1155 1.1155 1.2780
1.0980 1.0980 0.8749 0.8749 0.9484 0.7982 0.7982 0.7438 0.7438 0.4627
0.4627 0.4178 0.4178 0.3346 0.5319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78104.07729564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87493023
PAW double counting = 82483.30588187 -82086.72679751
entropy T*S EENTRO = 0.14977345
eigenvalues EBANDS = -5192.36595499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50723302 eV
energy without entropy = -846.65700647 energy(sigma->0) = -846.55715750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1667300E-05 (-0.7340838E-07)
number of electron 560.0000392 magnetization
augmentation part 41.6709476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.61505858
-Hartree energ DENC = -78104.07867206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87489048
PAW double counting = 82483.50642306 -82086.92737818
entropy T*S EENTRO = 0.14975538
eigenvalues EBANDS = -5192.36448295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50723469 eV
energy without entropy = -846.65699007 energy(sigma->0) = -846.55715315
--------------------------------------------------------------------------------------------------------
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 -90.0976 2 -90.1156 3 -90.1310 4 -89.9214 5 -89.9525
6 -90.1083 7 -90.2551 8 -90.0477 9 -90.0671 10 -89.6366
11 -89.9211 12 -90.2157 13 -90.1058 14 -90.0410 15 -90.2249
16 -90.0767 17 -90.9670 18 -89.9250 19 -90.1852 20 -90.0767
21 -90.2509 22 -90.0140 23 -90.0000 24 -90.5158 25 -89.9262
26 -90.3464 27 -90.0883 28 -91.0924 29 -90.6169 30 -90.4513
31 -90.1891 32 -75.4754 33 -76.0845 34 -75.9898 35 -76.0253
36 -76.4685 37 -75.9525 38 -75.9826 39 -75.6277 40 -75.9892
41 -76.1143 42 -76.0100 43 -75.7285 44 -75.9783 45 -76.2260
46 -75.9544 47 -76.5039 48 -75.4576 49 -75.9331 50 -75.9428
51 -75.8492 52 -76.4555 53 -76.0698 54 -76.0011 55 -76.1298
56 -75.9962 57 -76.1181 58 -76.0059 59 -76.1660 60 -75.9410
61 -75.9125 62 -76.3334 63 -75.4642 64 -76.2712 65 -75.9515
66 -76.7055 67 -76.5006 68 -76.2035 69 -75.9503 70 -76.3761
71 -76.0089 72 -76.1926 73 -76.0023 74 -76.3281 75 -76.0189
76 -76.5158 77 -76.0683 78 -76.1924 79 -75.4617 80 -75.8754
81 -75.9316 82 -76.3687 83 -76.5061 84 -75.9944 85 -75.9824
86 -76.7029 87 -76.0188 88 -76.3230 89 -76.0149 90 -76.2405
91 -75.9497 92 -75.9754 93 -75.9630 94 -75.8069 95 -76.2516
96 -76.2752 97 -76.1483 98 -76.1524 99 -75.7263 100 -75.7315
101 -76.0091 102 -38.9547 103 -40.6985 104 -38.9680 105 -40.6783
106 -38.9367 107 -40.7244 108 -38.9548 109 -40.7319 110 -40.2396
111 -40.2090 112 -40.4213 113 -40.0233 114 -39.8381 115 -40.0736
116 -40.2181 117 -39.9853
E-fermi : -2.3065 XC(G=0): -6.1299 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1967 2.00000
2 -21.6861 2.00000
3 -21.6304 2.00000
4 -21.5269 2.00000
5 -21.4892 2.00000
6 -21.3790 2.00000
7 -21.3700 2.00000
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216 -3.8678 2.00000
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218 -3.8066 2.00000
219 -3.7872 2.00000
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228 -3.5985 2.00000
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232 -3.5491 2.00000
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234 -3.4881 2.00000
235 -3.4767 2.00000
236 -3.4256 2.00000
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238 -3.4036 2.00000
239 -3.3865 2.00000
240 -3.3663 2.00000
241 -3.3613 2.00000
242 -3.3195 2.00000
243 -3.2962 2.00000
244 -3.2795 2.00000
245 -3.2493 2.00000
246 -3.2073 2.00000
247 -3.1829 2.00000
248 -3.1670 2.00000
249 -3.1566 2.00000
250 -3.1492 2.00000
251 -3.1224 2.00000
252 -3.1044 2.00000
253 -3.0805 2.00000
254 -3.0554 2.00000
255 -3.0290 2.00000
256 -3.0051 2.00001
257 -2.9946 2.00001
258 -2.9621 2.00004
259 -2.9597 2.00004
260 -2.9402 2.00007
261 -2.9357 2.00008
262 -2.9011 2.00022
263 -2.8820 2.00036
264 -2.8581 2.00068
265 -2.8502 2.00083
266 -2.7992 2.00272
267 -2.7511 2.00728
268 -2.7238 2.01197
269 -2.6973 2.01850
270 -2.6605 2.03123
271 -2.6546 2.03366
272 -2.5912 2.06176
273 -2.5496 2.07089
274 -2.5371 2.06917
275 -2.5013 2.04444
276 -2.4838 2.01802
277 -2.4593 1.96047
278 -2.4427 1.90627
279 -2.4089 1.75302
280 -2.3965 1.68308
281 2.6844 -0.00000
282 3.1126 0.00000
283 3.6546 0.00000
284 4.0462 0.00000
285 4.3695 0.00000
286 4.3915 0.00000
287 4.4868 0.00000
288 4.5794 0.00000
289 4.6603 0.00000
290 4.8493 0.00000
291 4.9683 0.00000
292 5.0611 0.00000
293 5.1041 0.00000
294 5.2859 0.00000
295 5.2986 0.00000
296 5.3698 0.00000
297 5.3974 0.00000
298 5.4464 0.00000
299 5.5302 0.00000
300 5.5490 0.00000
301 5.5813 0.00000
302 5.7197 0.00000
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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 57523.64302 57553.24157-68982.45829 21.84439 295.18236 -181.92358
Hartree 67639.49092 67311.26824-56846.65222 34.85855 287.19649 -69.78225
E(xc) -2611.20392 -2609.32620 -2610.87942 0.85025 -0.11343 -0.42792
Local ************************117939.80496 -31.94142 -584.57814 210.04288
n-local -802.72748 -794.80036 -778.51768 -8.82385 -0.88724 -3.19551
augment 337.11332 331.09456 328.68496 -0.45816 0.27909 2.93813
Kinetic 10561.37037 10464.80005 10424.82639 -9.32054 2.88741 44.41404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4097156 -25.3034985 -41.5941046 7.0092121 -0.0334487 2.0657967
in kB -11.0987188 -18.2246332 -29.9578060 5.0483264 -0.0240911 1.4878728
external PRESSURE = -19.7603860 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.927E+02 -.814E+02 0.480E+02 -.206E-12 0.639E-12 0.105E-11 0.927E+02 0.813E+02 -.479E+02 0.636E-03 -.211E-02 -.174E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.046575 0.020247 0.037486
3.58959 1.21708 7.20073 -0.060553 -0.049027 0.027362
2.95234 0.87374 14.27546 -0.079787 0.062793 0.052365
0.92656 3.88259 3.51145 -0.024787 -0.002577 0.086015
0.85831 3.73111 10.84176 -0.248350 0.297240 -0.693756
3.37277 3.62283 5.36114 0.018635 0.009714 0.076938
3.32451 3.40528 12.57997 0.039273 0.038517 -0.034134
1.20356 6.15965 8.95365 -0.042225 -0.152716 0.105792
3.64701 6.09212 7.18926 0.034972 0.017501 0.114473
3.06737 5.81883 14.37342 0.079323 0.036103 0.010842
1.05408 8.74028 3.43899 0.016454 0.001431 0.095267
0.80825 8.54511 10.86511 0.163041 -0.013828 -0.099096
3.45220 8.50379 5.35799 -0.001901 -0.043861 0.097440
3.31044 8.20807 12.61630 -0.085238 -0.050309 0.068256
6.03615 1.69686 9.06506 0.067974 -0.083035 -0.220586
8.42030 0.97298 7.22532 0.069004 0.003235 0.003587
7.89558 1.20867 14.46956 0.005012 -0.000797 -0.021335
5.76205 3.60490 3.48479 0.011266 0.020543 0.082784
5.79472 4.14746 10.80471 -0.184689 0.885032 -0.274365
8.20043 3.39586 5.38124 0.033424 -0.002973 0.100119
8.11455 3.44988 12.56274 -0.025981 -0.006334 -0.018717
6.10805 6.62384 9.02796 -0.056304 -0.076909 0.119693
8.48264 5.90085 7.15209 -0.012435 0.032353 0.093663
7.92579 6.42418 15.32045 -0.006226 -0.003642 0.005499
5.83325 8.48218 3.46283 -0.001280 0.014166 0.089626
5.69748 9.02149 10.85720 0.393218 -0.662178 0.539512
8.29882 8.29484 5.30974 0.010865 -0.016779 0.128688
8.13426 8.34294 12.78069 -0.007675 0.030603 0.005204
9.38840 3.79401 15.24756 0.050734 0.049362 -0.041797
5.26672 2.17416 15.29871 -0.014137 0.062289 0.109253
5.93918 4.82445 16.88724 0.043214 0.021804 0.112500
0.64439 0.17696 2.42622 -0.011076 -0.009121 -0.033596
0.74100 0.30869 10.27768 -0.124844 0.031838 -0.124287
2.88448 2.37469 6.29324 -0.005310 0.041921 -0.022583
2.96189 1.83306 12.94471 0.028087 0.031321 -0.032238
1.45151 2.64674 2.52576 0.006053 0.007286 -0.042365
1.46876 2.72366 9.72716 -0.026944 -0.088232 -0.051027
4.02164 4.79926 6.28100 0.008825 -0.111541 -0.061867
3.43300 4.30448 13.93452 -0.007851 -0.014322 0.061716
4.47974 3.03892 4.31776 0.057028 -0.021628 -0.052615
4.31661 3.68215 11.26569 -0.504811 -0.693235 1.298954
2.11706 4.27240 4.55941 -0.072659 0.018688 -0.056315
1.87580 3.95768 12.04696 0.012584 -0.014044 0.019806
2.55190 0.71329 8.35220 0.040735 0.000794 -0.028571
1.46280 0.71934 14.92447 -0.028310 -0.021419 -0.030655
0.08341 1.43866 7.87971 -0.020069 0.028429 -0.043691
8.73626 2.26212 15.42148 -0.045335 0.002972 0.023432
0.44175 5.09899 2.57529 0.004430 -0.002249 -0.020002
0.63773 5.16482 10.10864 -0.233160 0.116922 -0.337301
2.95125 7.26048 6.28911 -0.024517 0.084820 -0.070692
3.61126 6.70523 13.10991 -0.037159 0.021087 0.022434
1.56248 7.45987 2.50371 0.002043 -0.013105 -0.034665
1.35048 7.61258 9.66019 -0.023506 0.091192 0.073912
4.05657 9.69745 6.29069 0.017058 -0.063108 -0.044779
3.63584 9.20924 13.86131 0.038005 -0.169123 -0.053871
4.59099 7.91576 4.35308 0.063248 0.008249 -0.046039
4.23281 8.50859 11.33557 0.409604 0.281226 -0.523709
2.22236 9.13945 4.50719 -0.070030 0.020896 -0.058255
1.75999 8.46649 12.18067 0.110349 0.029170 0.063123
2.64685 5.65476 8.40204 0.020533 0.022146 -0.055187
0.22681 6.28753 7.66557 0.008467 0.046336 -0.052932
9.03600 5.29416 15.89049 -0.021492 0.027483 0.001698
5.38392 9.65427 2.45359 0.028675 -0.018994 -0.029736
5.55520 0.81078 10.34841 0.079769 -0.047895 0.248402
7.91224 1.92803 6.01403 -0.023941 0.064698 -0.030242
7.60545 1.96244 13.03699 -0.005744 0.037651 0.007152
6.28554 2.33641 2.54176 -0.006745 -0.006173 -0.034246
6.36658 3.19261 9.61539 0.062574 -0.052579 0.195653
8.51294 4.36385 6.64820 -0.005896 -0.108359 -0.090009
8.92889 4.19159 13.73317 -0.013159 0.016219 0.026540
9.44878 3.23774 4.36018 0.094135 -0.016608 -0.078602
9.16950 3.21020 11.41731 1.096462 -0.314408 -1.735187
6.92645 3.97821 4.56292 -0.071859 0.021836 -0.052774
6.82929 4.26321 12.05687 -0.005269 -0.004748 -0.003700
7.34095 0.97883 8.43504 -0.100197 0.031368 0.065181
6.48476 1.02345 15.30130 -0.016521 -0.015096 -0.007934
4.89956 1.84076 7.92183 0.037639 0.014859 0.052458
3.81883 1.47041 15.53462 0.023988 0.025171 0.000909
5.34721 4.79373 2.48188 0.013963 0.009162 -0.048421
5.67529 5.67096 10.26805 -0.189429 0.028977 -0.323454
7.99725 6.80777 5.89551 -0.018789 0.075954 -0.070525
8.02171 7.00950 13.76351 0.035302 0.013872 -0.061897
6.32564 7.19929 2.52386 0.009567 0.001274 -0.031466
6.26555 8.12359 9.63228 -0.019724 0.120497 -0.052460
8.61515 9.23336 6.60173 0.006265 -0.074794 -0.062235
8.57949 9.53950 13.93178 0.065831 -0.000634 -0.012174
9.54610 8.16156 4.28925 0.094627 -0.005290 -0.074663
9.07397 8.10290 11.39116 -1.000087 0.229705 2.063392
7.02883 8.89158 4.49465 -0.085952 0.052850 -0.077934
6.70206 8.84998 12.17054 -0.049898 0.008947 -0.048944
7.51065 6.08997 8.43386 0.002310 -0.015295 -0.032150
6.49952 5.66602 15.57820 0.025194 0.042725 0.020584
5.01577 6.66898 7.83504 -0.034347 0.015758 -0.084209
3.91528 5.99614 15.75103 -0.093111 0.121462 0.057604
5.41196 3.36116 16.38285 -0.048242 -0.164780 -0.129065
5.27392 2.70526 13.73397 -0.027656 0.010543 0.016045
8.13994 7.64894 16.39479 0.000209 0.001792 0.020429
1.17475 3.58664 15.74912 -0.008555 -0.026461 0.005601
1.52777 6.32437 14.58613 -0.021681 0.002336 -0.024545
7.19533 4.40734 17.88804 0.152285 -0.049670 0.061512
4.91080 5.62111 17.92866 0.147756 -0.073181 0.091387
0.95210 1.12076 2.52247 -0.000956 -0.003695 0.005188
1.89314 2.93082 1.70904 0.006793 -0.012041 0.018540
0.88183 5.99330 2.57623 -0.000540 -0.007616 0.010584
1.99364 7.70856 1.66965 0.001063 -0.009658 0.034044
5.71907 0.84666 2.54068 0.000985 -0.013113 -0.012544
6.66177 2.60193 1.68657 0.001559 -0.006225 0.023456
5.72170 5.71592 2.54705 0.005350 -0.006486 0.007987
6.71525 7.45201 1.67072 0.007653 -0.012509 0.030413
5.96045 2.25719 13.18991 0.024214 0.031320 -0.013446
0.78456 0.16162 14.49386 0.005629 0.018254 0.011230
7.51625 8.39163 16.32007 0.045751 0.017762 0.034515
1.43113 2.64084 15.77889 0.023556 0.027259 0.004095
1.05846 6.01902 15.38608 -0.048019 0.015138 -0.019430
7.91288 5.05489 17.97279 0.100955 -0.007769 -0.010866
5.24425 5.57042 18.84432 -0.018881 -0.048048 -0.167155
3.60148 6.48188 16.53145 0.006902 -0.064880 -0.139298
-----------------------------------------------------------------------------------
total drift: 0.024807 -0.034096 0.073245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5072346880 eV
energy without entropy= -846.6569900687 energy(sigma->0) = -846.55715315
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.121
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.125
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.155
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
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 0.597 0.883 0.425 1.905
29 0.622 0.953 0.472 2.047
30 0.623 0.968 0.489 2.080
31 0.617 0.939 0.463 2.019
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.991 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 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 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
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 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
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 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.982 0.010 4.232
95 1.228 3.000 0.004 4.232
96 1.247 2.977 0.011 4.234
97 1.244 2.953 0.011 4.208
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.011 4.216
100 1.245 2.953 0.011 4.209
101 1.248 2.942 0.011 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.153 0.006 0.000 0.159
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.14 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1071.539
User time (sec): 860.241
System time (sec): 211.299
Elapsed time (sec): 1072.054
Maximum memory used (kb): 950064.
Average memory used (kb): N/A
Minor page faults: 325234
Major page faults: 0
Voluntary context switches: 26199