iterations/neb0_image08_iter70_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 22:18:07
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 1.63 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 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.613- 94 1.62 39 1.62 51 1.63 99 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 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 1.58 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 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.610 0.495 0.721- 95 1.64 92 1.65 101 1.66 100 1.66
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 0.552- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.352 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 0.896 0.232 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 0.370 0.688 0.559- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.63 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 0.870 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 0.928 0.544 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 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 0.391 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 0.720 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 0.687 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 0.582 0.665- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.615 0.672- 117 0.97 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.99 30 1.66
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.64
100 0.739 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.576 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 0.232 0.563- 96 0.99
111 0.080 0.017 0.619- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.813 0.519 0.767- 100 0.97
116 0.538 0.571 0.804- 101 0.97
117 0.369 0.664 0.705- 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
0.302570260 0.089772770 0.609298020
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341291750 0.349412670 0.536847390
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314818740 0.597313660 0.613479160
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339641270 0.842299910 0.538523670
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810335590 0.124259580 0.617710660
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832754010 0.354212540 0.536250430
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813316510 0.659739370 0.654112460
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834858780 0.856713730 0.545500190
0.963617180 0.389608730 0.650777610
0.540074420 0.223560860 0.653191320
0.610073680 0.495354820 0.721121750
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303904730 0.187891810 0.552402040
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351882260 0.441522690 0.594856640
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192517990 0.405983930 0.514215550
0.261885800 0.073200270 0.356510000
0.149934780 0.073644620 0.636977870
0.008559350 0.147641230 0.336342060
0.896316420 0.232387900 0.658296760
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.369651460 0.687961950 0.559390240
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373190450 0.944548440 0.591672770
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180707200 0.869529360 0.520026950
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927631610 0.543548480 0.678285630
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780174920 0.201625140 0.556583110
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916153240 0.430325520 0.586263060
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700839930 0.437557180 0.514620080
0.753356380 0.100451130 0.360046030
0.665381160 0.105038630 0.653217480
0.502812360 0.188906410 0.338139770
0.391306990 0.151358890 0.663061860
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823243790 0.719525170 0.587389310
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880224640 0.978986920 0.594748850
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687434770 0.908252710 0.519369250
0.770772090 0.624976230 0.359995680
0.666986990 0.582004550 0.665247600
0.514737690 0.684396840 0.334435130
0.401498190 0.615400890 0.671926280
0.555434970 0.344824860 0.699314280
0.540749390 0.278029650 0.586234620
0.836018750 0.785444660 0.699921640
0.120527680 0.368436480 0.672268370
0.156468210 0.648984260 0.622471100
0.739126030 0.452659870 0.763578680
0.504396590 0.575682600 0.765237650
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
0.611502390 0.232041020 0.563072170
0.080273270 0.016604400 0.618697990
0.771954630 0.861628660 0.696919490
0.147016180 0.271529200 0.673554920
0.108348450 0.617868400 0.656694390
0.812674210 0.519142120 0.767007360
0.538415330 0.571423170 0.804149950
0.369435930 0.663951770 0.705341600
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
0.30257026 0.08977277 0.60929802
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34129175 0.34941267 0.53684739
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31481874 0.59731366 0.61347916
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33964127 0.84229991 0.53852367
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81033559 0.12425958 0.61771066
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83275401 0.35421254 0.53625043
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81331651 0.65973937 0.65411246
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83485878 0.85671373 0.54550019
0.96361718 0.38960873 0.65077761
0.54007442 0.22356086 0.65319132
0.61007368 0.49535482 0.72112175
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30390473 0.18789181 0.55240204
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35188226 0.44152269 0.59485664
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19251799 0.40598393 0.51421555
0.26188580 0.07320027 0.35651000
0.14993478 0.07364462 0.63697787
0.00855935 0.14764123 0.33634206
0.89631642 0.23238790 0.65829676
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36965146 0.68796195 0.55939024
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37319045 0.94454844 0.59167277
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18070720 0.86952936 0.52002695
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92763161 0.54354848 0.67828563
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78017492 0.20162514 0.55658311
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91615324 0.43032552 0.58626306
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70083993 0.43755718 0.51462008
0.75335638 0.10045113 0.36004603
0.66538116 0.10503863 0.65321748
0.50281236 0.18890641 0.33813977
0.39130699 0.15135889 0.66306186
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82324379 0.71952517 0.58738931
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88022464 0.97898692 0.59474885
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68743477 0.90825271 0.51936925
0.77077209 0.62497623 0.35999568
0.66698699 0.58200455 0.66524760
0.51473769 0.68439684 0.33443513
0.40149819 0.61540089 0.67192628
0.55543497 0.34482486 0.69931428
0.54074939 0.27802965 0.58623462
0.83601875 0.78544466 0.69992164
0.12052768 0.36843648 0.67226837
0.15646821 0.64898426 0.62247110
0.73912603 0.45265987 0.76357868
0.50439659 0.57568260 0.76523765
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
0.61150239 0.23204102 0.56307217
0.08027327 0.01660440 0.61869799
0.77195463 0.86162866 0.69691949
0.14701618 0.27152920 0.67355492
0.10834845 0.61786840 0.65669439
0.81267421 0.51914212 0.76700736
0.53841533 0.57142317 0.80414995
0.36943593 0.66395177 0.70534160
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94834144 0.87477460 14.27443904
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32565603 3.40478887 12.57708886
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06769454 5.82041544 14.37239345
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30957322 8.20763986 12.61636021
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89616930 1.21082511 14.47152768
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11462155 3.45156034 12.56310347
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92521633 6.42871154 15.32433740
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13513111 8.34809273 12.77980389
9.38979416 3.79647214 15.24620960
5.26265797 2.17844856 15.30275722
5.94475316 4.82689588 16.89420960
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96134494 1.83087792 12.94149822
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42885334 4.30233838 13.93611101
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87595690 3.95603733 12.04687736
2.55189904 0.71328685 8.35220220
1.46101248 0.71761674 14.92291371
0.08340505 1.43866339 7.87971415
8.73399402 2.26446206 15.42236584
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.60200211 6.70372139 13.10521554
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63648717 9.20398225 13.86152032
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76086878 8.47297233 12.18302498
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03913925 5.29651032 15.89065869
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60227408 1.96469988 13.03945099
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92729034 4.19322957 13.73478337
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82920855 4.26369718 12.05635456
7.34094564 0.97882796 8.43504318
6.48368695 1.02353002 15.30337009
4.89956454 1.84076451 7.92183033
3.81302053 1.47488946 15.53400108
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02195093 7.01128350 13.76116879
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57719056 9.53956182 13.93358574
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69858438 8.85030505 12.16761659
7.51064989 6.08996838 8.43386359
6.49933467 5.67123858 15.58520789
5.01576877 6.66898182 7.83503921
3.91232684 5.99666320 15.74167387
5.41233609 3.36008378 16.38331117
5.26923510 2.70920988 13.73411708
8.14643423 7.65362411 16.39754021
1.17446028 3.59016296 15.74968825
1.52467631 6.32391030 14.58305374
7.20228056 4.41086262 17.88887697
4.91500178 5.60963547 17.92774279
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
5.95867497 2.26108195 13.19147462
0.78220843 0.16179859 14.49465853
7.52217294 8.39598538 16.32720680
1.43257270 2.64586741 15.77982913
1.05578197 6.02070741 15.38482603
7.91895756 5.05868694 17.96920299
5.24649127 5.56813022 18.83936770
3.59990192 6.46975851 16.52451730
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1348
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) : 0.4237075E+04 (-0.2386376E+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 = 46091.59435408
-Hartree energ DENC = -76196.88955718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99203047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00830218
eigenvalues EBANDS = -1930.67341501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.07502658 eV
energy without entropy = 4237.08332876 energy(sigma->0) = 4237.07779397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4667139E+04 (-0.4568506E+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 = 46091.59435408
-Hartree energ DENC = -76196.88955718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99203047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01146723
eigenvalues EBANDS = -6597.83202982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.06381882 eV
energy without entropy = -430.07528605 energy(sigma->0) = -430.06764123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129673E+03 (-0.5108206E+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 = 46091.59435408
-Hartree energ DENC = -76196.88955718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99203047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18191413
eigenvalues EBANDS = -7110.96980002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.03114213 eV
energy without entropy = -943.21305626 energy(sigma->0) = -943.09178017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1216851E+02 (-0.1212368E+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 = 46091.59435408
-Hartree energ DENC = -76196.88955718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99203047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18556210
eigenvalues EBANDS = -7123.14196108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19965522 eV
energy without entropy = -955.38521731 energy(sigma->0) = -955.26150925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3987249E+00 (-0.3981906E+00)
number of electron 560.0000453 magnetization
augmentation part 51.8888270 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -76196.88955718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99203047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18534335
eigenvalues EBANDS = -7123.54046720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59838009 eV
energy without entropy = -955.78372344 energy(sigma->0) = -955.66016120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080178E+03 (-0.4716389E+02)
number of electron 560.0000382 magnetization
augmentation part 42.2502841 magnetization
Broyden mixing:
rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -77522.45830720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85168536
PAW double counting = 45901.66388234 -45505.03867601
entropy T*S EENTRO = 0.06337760
eigenvalues EBANDS = -5749.97402164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58053449 eV
energy without entropy = -847.64391209 energy(sigma->0) = -847.60166035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5849411E+00 (-0.1479439E+01)
number of electron 560.0000381 magnetization
augmentation part 41.5650616 magnetization
Broyden mixing:
rms(total) = 0.14778E+01 rms(broyden)= 0.14775E+01
rms(prec ) = 0.15074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
1.2857 1.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -77741.11726340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01023278
PAW double counting = 65510.95999245 -65114.01892229
entropy T*S EENTRO = 0.09469318
eigenvalues EBANDS = -5542.23585113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99559335 eV
energy without entropy = -847.09028653 energy(sigma->0) = -847.02715774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3299148E+00 (-0.1671050E+00)
number of electron 560.0000385 magnetization
augmentation part 41.7870483 magnetization
Broyden mixing:
rms(total) = 0.60364E+00 rms(broyden)= 0.60356E+00
rms(prec ) = 0.62361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
1.0763 1.0763 2.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -77854.48013795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.06409101
PAW double counting = 75893.19834717 -75496.28100461
entropy T*S EENTRO = 0.03772606
eigenvalues EBANDS = -5432.51622525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66567851 eV
energy without entropy = -846.70340457 energy(sigma->0) = -846.67825387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.6428321E-01 (-0.8054216E-01)
number of electron 560.0000382 magnetization
augmentation part 41.7060985 magnetization
Broyden mixing:
rms(total) = 0.15467E+00 rms(broyden)= 0.15441E+00
rms(prec ) = 0.16939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.4843 1.1222 1.1222 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -77979.52155899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.23077463
PAW double counting = 82745.99849400 -82349.64462475
entropy T*S EENTRO = 0.03785609
eigenvalues EBANDS = -5312.01386134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60139530 eV
energy without entropy = -846.63925139 energy(sigma->0) = -846.61401400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.4953930E-01 (-0.1611071E-01)
number of electron 560.0000382 magnetization
augmentation part 41.6767817 magnetization
Broyden mixing:
rms(total) = 0.12794E+00 rms(broyden)= 0.12767E+00
rms(prec ) = 0.14613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.4955 1.1702 1.1120 0.7296 0.7296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78007.73564622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18989575
PAW double counting = 83220.16433146 -82823.82852926
entropy T*S EENTRO = 0.10063277
eigenvalues EBANDS = -5284.75406557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55185600 eV
energy without entropy = -846.65248878 energy(sigma->0) = -846.58540026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.3652875E-01 (-0.1253725E-01)
number of electron 560.0000383 magnetization
augmentation part 41.6798468 magnetization
Broyden mixing:
rms(total) = 0.95609E-01 rms(broyden)= 0.95250E-01
rms(prec ) = 0.10835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
2.5403 1.2011 1.1133 0.7881 0.7881 0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78012.14338944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29971492
PAW double counting = 83068.71968224 -82672.34036331
entropy T*S EENTRO = 0.13372033
eigenvalues EBANDS = -5280.49621708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51532726 eV
energy without entropy = -846.64904759 energy(sigma->0) = -846.55990070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.4603111E-03 (-0.1184269E-01)
number of electron 560.0000382 magnetization
augmentation part 41.6771724 magnetization
Broyden mixing:
rms(total) = 0.71675E-01 rms(broyden)= 0.71287E-01
rms(prec ) = 0.90888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.5315 1.6440 0.9871 0.9871 0.8065 0.8065 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78023.63156204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48544520
PAW double counting = 83036.61164018 -82640.20191826
entropy T*S EENTRO = 0.13363337
eigenvalues EBANDS = -5269.22363047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51486695 eV
energy without entropy = -846.64850032 energy(sigma->0) = -846.55941140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6084087E-02 (-0.1011977E-01)
number of electron 560.0000382 magnetization
augmentation part 41.6769252 magnetization
Broyden mixing:
rms(total) = 0.86456E-01 rms(broyden)= 0.85878E-01
rms(prec ) = 0.10483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
2.5520 1.5056 1.0348 0.8447 0.8447 0.7711 0.4623 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78035.64423831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62421020
PAW double counting = 82765.02639555 -82368.56124524
entropy T*S EENTRO = 0.14119891
eigenvalues EBANDS = -5257.40662904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50878286 eV
energy without entropy = -846.64998177 energy(sigma->0) = -846.55584916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.8293803E-02 (-0.3203890E-02)
number of electron 560.0000382 magnetization
augmentation part 41.6738183 magnetization
Broyden mixing:
rms(total) = 0.31570E-01 rms(broyden)= 0.31096E-01
rms(prec ) = 0.42644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.5332 2.1269 0.9963 0.9963 0.8170 0.8170 0.6027 0.6027 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78038.39124495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64546816
PAW double counting = 82783.78448747 -82387.31793124
entropy T*S EENTRO = 0.14217024
eigenvalues EBANDS = -5254.67496381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50048906 eV
energy without entropy = -846.64265930 energy(sigma->0) = -846.54787914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1568329E-02 (-0.1481412E-02)
number of electron 560.0000383 magnetization
augmentation part 41.6754536 magnetization
Broyden mixing:
rms(total) = 0.35107E-01 rms(broyden)= 0.34922E-01
rms(prec ) = 0.47337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.4532 2.4532 1.0364 1.0364 0.9358 0.9358 0.7185 0.4826 0.4826 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78053.80434513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74937874
PAW double counting = 82535.63884046 -82139.10891856
entropy T*S EENTRO = 0.14489381
eigenvalues EBANDS = -5239.43029513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49892073 eV
energy without entropy = -846.64381454 energy(sigma->0) = -846.54721867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1521612E-02 (-0.9924211E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6744029 magnetization
Broyden mixing:
rms(total) = 0.23725E-01 rms(broyden)= 0.23650E-01
rms(prec ) = 0.32666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
2.5592 2.5592 0.9913 0.9913 1.0795 1.0795 0.8379 0.5316 0.5316 0.4916
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78062.75437933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79405377
PAW double counting = 82464.42945280 -82067.87899661
entropy T*S EENTRO = 0.14771280
eigenvalues EBANDS = -5230.54676763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49739912 eV
energy without entropy = -846.64511192 energy(sigma->0) = -846.54663672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6104524E-03 (-0.5049714E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6757967 magnetization
Broyden mixing:
rms(total) = 0.18677E-01 rms(broyden)= 0.18533E-01
rms(prec ) = 0.24647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0618
2.5687 2.5687 1.0689 1.0689 1.0925 1.0925 0.8024 0.8024 0.5095 0.5095
0.4075 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78071.35760444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83444402
PAW double counting = 82433.38627796 -82036.81918446
entropy T*S EENTRO = 0.14743675
eigenvalues EBANDS = -5222.00090447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49800957 eV
energy without entropy = -846.64544632 energy(sigma->0) = -846.54715515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.1429512E-02 (-0.4018153E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6749216 magnetization
Broyden mixing:
rms(total) = 0.14419E-01 rms(broyden)= 0.14265E-01
rms(prec ) = 0.19052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
3.0106 2.5869 1.4329 1.0396 1.0396 1.0978 0.9003 0.9003 0.5977 0.5287
0.5287 0.2513 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78077.87225187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85254261
PAW double counting = 82445.58010486 -82049.01065465
entropy T*S EENTRO = 0.14941402
eigenvalues EBANDS = -5215.51011912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49943908 eV
energy without entropy = -846.64885311 energy(sigma->0) = -846.54924376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2841448E-02 (-0.1696403E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6746746 magnetization
Broyden mixing:
rms(total) = 0.83394E-02 rms(broyden)= 0.83035E-02
rms(prec ) = 0.11964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
3.4603 2.5951 1.9343 0.9761 0.9761 1.0608 1.0527 1.0527 0.6358 0.6358
0.5225 0.5225 0.2511 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78087.16489394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89221423
PAW double counting = 82442.96220953 -82046.38437901
entropy T*S EENTRO = 0.15004770
eigenvalues EBANDS = -5206.26900410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50228053 eV
energy without entropy = -846.65232823 energy(sigma->0) = -846.55229643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3199197E-02 (-0.1046444E-03)
number of electron 560.0000382 magnetization
augmentation part 41.6740954 magnetization
Broyden mixing:
rms(total) = 0.56035E-02 rms(broyden)= 0.55725E-02
rms(prec ) = 0.74235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
3.9898 2.5900 2.2488 1.0409 1.0409 1.0213 1.0213 0.9864 0.7344 0.7344
0.5209 0.5209 0.5244 0.2511 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78093.76983814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91091356
PAW double counting = 82468.33448109 -82071.75894487
entropy T*S EENTRO = 0.15079022
eigenvalues EBANDS = -5199.68440665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50547973 eV
energy without entropy = -846.65626994 energy(sigma->0) = -846.55574313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2143972E-02 (-0.4266899E-04)
number of electron 560.0000382 magnetization
augmentation part 41.6737851 magnetization
Broyden mixing:
rms(total) = 0.61048E-02 rms(broyden)= 0.60851E-02
rms(prec ) = 0.76843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
4.7649 2.6054 2.2299 1.2049 1.2049 1.1009 0.9606 0.9606 0.8036 0.8036
0.5314 0.5314 0.5724 0.5724 0.2511 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78097.47300907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91884597
PAW double counting = 82486.70107219 -82090.12842665
entropy T*S EENTRO = 0.15101840
eigenvalues EBANDS = -5195.98864960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50762370 eV
energy without entropy = -846.65864210 energy(sigma->0) = -846.55796317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1553388E-02 (-0.2120299E-04)
number of electron 560.0000382 magnetization
augmentation part 41.6736944 magnetization
Broyden mixing:
rms(total) = 0.21476E-02 rms(broyden)= 0.20961E-02
rms(prec ) = 0.28938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
5.7226 2.6588 2.3749 1.6215 1.0261 1.0261 1.0482 1.0482 0.8707 0.8707
0.5326 0.5326 0.6471 0.6471 0.6044 0.2511 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78099.96337628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92260002
PAW double counting = 82491.00923091 -82094.43815304
entropy T*S EENTRO = 0.15117127
eigenvalues EBANDS = -5193.50217503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50917709 eV
energy without entropy = -846.66034836 energy(sigma->0) = -846.55956751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.8612417E-03 (-0.9619246E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6734843 magnetization
Broyden mixing:
rms(total) = 0.18490E-02 rms(broyden)= 0.18395E-02
rms(prec ) = 0.22612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
6.2194 2.8463 2.5473 1.5591 1.2671 1.2671 0.9543 0.9543 1.0540 0.7925
0.7925 0.5335 0.5335 0.6043 0.6043 0.6087 0.2511 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78100.98361447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92190006
PAW double counting = 82495.86497004 -82099.29570766
entropy T*S EENTRO = 0.15086676
eigenvalues EBANDS = -5192.47997813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51003833 eV
energy without entropy = -846.66090508 energy(sigma->0) = -846.56032725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.5035788E-03 (-0.5949891E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6736652 magnetization
Broyden mixing:
rms(total) = 0.16533E-02 rms(broyden)= 0.16397E-02
rms(prec ) = 0.20205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
6.5958 2.9456 2.5598 2.0453 1.1487 1.1487 0.9998 0.9998 1.0663 0.8352
0.8352 0.7178 0.7178 0.5327 0.5327 0.5785 0.5785 0.2511 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78101.48777783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91908825
PAW double counting = 82499.81758871 -82103.24905369
entropy T*S EENTRO = 0.15081017
eigenvalues EBANDS = -5191.97272258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51054191 eV
energy without entropy = -846.66135207 energy(sigma->0) = -846.56081196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1967859E-03 (-0.2238737E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6736911 magnetization
Broyden mixing:
rms(total) = 0.73087E-03 rms(broyden)= 0.72530E-03
rms(prec ) = 0.91242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
7.0277 3.0027 2.5186 1.9993 1.5263 1.1192 1.1192 1.1000 1.1000 0.9123
0.9123 0.7112 0.7112 0.6259 0.6259 0.5332 0.5332 0.5516 0.2511 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78101.65044054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91893816
PAW double counting = 82497.46741629 -82100.89896581
entropy T*S EENTRO = 0.15079607
eigenvalues EBANDS = -5191.81000793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51073869 eV
energy without entropy = -846.66153477 energy(sigma->0) = -846.56100405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1311425E-03 (-0.1222374E-05)
number of electron 560.0000382 magnetization
augmentation part 41.6736899 magnetization
Broyden mixing:
rms(total) = 0.74969E-03 rms(broyden)= 0.74711E-03
rms(prec ) = 0.87349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
7.3512 3.3127 2.5473 2.1885 2.1885 1.0555 1.0555 1.0466 1.0466 0.8582
0.8582 0.8652 0.8652 0.6921 0.6921 0.5303 0.5303 0.5509 0.5509 0.2511
0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78101.76059936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91890754
PAW double counting = 82495.95012589 -82099.38162365
entropy T*S EENTRO = 0.15079005
eigenvalues EBANDS = -5191.69999539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51086983 eV
energy without entropy = -846.66165989 energy(sigma->0) = -846.56113319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8557384E-04 (-0.7401038E-06)
number of electron 560.0000382 magnetization
augmentation part 41.6736985 magnetization
Broyden mixing:
rms(total) = 0.41474E-03 rms(broyden)= 0.41084E-03
rms(prec ) = 0.48836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
7.7644 3.7243 2.6037 2.6037 1.8034 1.1633 1.1633 1.0439 1.0439 1.0328
0.8790 0.8790 0.8150 0.8150 0.6899 0.6899 0.5308 0.5308 0.5513 0.5513
0.2511 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78101.81435266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91877176
PAW double counting = 82495.17662686 -82098.60797991
entropy T*S EENTRO = 0.15074367
eigenvalues EBANDS = -5191.64629019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51095541 eV
energy without entropy = -846.66169907 energy(sigma->0) = -846.56120330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2954636E-04 (-0.3524830E-06)
number of electron 560.0000382 magnetization
augmentation part 41.6736837 magnetization
Broyden mixing:
rms(total) = 0.22428E-03 rms(broyden)= 0.22329E-03
rms(prec ) = 0.27131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
7.8150 3.9190 2.5964 2.5964 1.8927 1.2318 1.2202 1.2202 1.0491 1.0491
0.8573 0.8573 0.8746 0.7732 0.7732 0.7193 0.7193 0.5308 0.5308 0.5506
0.5506 0.2511 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78101.82537904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91906557
PAW double counting = 82494.24087543 -82097.67211190
entropy T*S EENTRO = 0.15069147
eigenvalues EBANDS = -5191.63565154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51098496 eV
energy without entropy = -846.66167642 energy(sigma->0) = -846.56121544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1115802E-04 (-0.1681362E-06)
number of electron 560.0000382 magnetization
augmentation part 41.6736852 magnetization
Broyden mixing:
rms(total) = 0.15263E-03 rms(broyden)= 0.15155E-03
rms(prec ) = 0.17603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
7.8517 4.1529 2.6484 2.6484 2.3161 1.3870 1.0242 1.0242 1.1346 1.1346
0.8623 0.8623 0.9424 0.8131 0.8131 0.7316 0.6887 0.6887 0.5307 0.5307
0.5496 0.5496 0.2511 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78101.81477130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91912584
PAW double counting = 82494.49975557 -82097.93090999
entropy T*S EENTRO = 0.15064904
eigenvalues EBANDS = -5191.64637035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51099611 eV
energy without entropy = -846.66164516 energy(sigma->0) = -846.56121246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4579560E-05 (-0.6793620E-07)
number of electron 560.0000382 magnetization
augmentation part 41.6736852 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46091.59435408
-Hartree energ DENC = -78101.80970665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91921374
PAW double counting = 82494.56568529 -82097.99678905
entropy T*S EENTRO = 0.15063147
eigenvalues EBANDS = -5191.65156056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51100069 eV
energy without entropy = -846.66163217 energy(sigma->0) = -846.56121118
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.0965 2 -90.1126 3 -90.1399 4 -89.9217 5 -89.9572
6 -90.1070 7 -90.2599 8 -90.0497 9 -90.0645 10 -89.6196
11 -89.9213 12 -90.2159 13 -90.1043 14 -90.0082 15 -90.2180
16 -90.0750 17 -90.9606 18 -89.9252 19 -90.1878 20 -90.0764
21 -90.2585 22 -90.0061 23 -89.9992 24 -90.5288 25 -89.9264
26 -90.3174 27 -90.0878 28 -91.0897 29 -90.6165 30 -90.4423
31 -90.1851 32 -75.4762 33 -76.0792 34 -75.9877 35 -76.0230
36 -76.4691 37 -75.9571 38 -75.9804 39 -75.6265 40 -75.9887
41 -76.1304 42 -76.0096 43 -75.7372 44 -75.9761 45 -76.2399
46 -75.9545 47 -76.5037 48 -75.4582 49 -75.9357 50 -75.9401
51 -75.8432 52 -76.4562 53 -76.0737 54 -75.9983 55 -76.1001
56 -75.9955 57 -76.0897 58 -76.0054 59 -76.1480 60 -75.9415
61 -75.9143 62 -76.3250 63 -75.4647 64 -76.2555 65 -75.9505
66 -76.7017 67 -76.5013 68 -76.2009 69 -75.9506 70 -76.3875
71 -76.0091 72 -76.1993 73 -76.0023 74 -76.3322 75 -76.0144
76 -76.4807 77 -76.0635 78 -76.1895 79 -75.4621 80 -75.8697
81 -75.9307 82 -76.3375 83 -76.5069 84 -75.9770 85 -75.9818
86 -76.7136 87 -76.0189 88 -76.3258 89 -76.0148 90 -76.2284
91 -75.9463 92 -75.9863 93 -75.9569 94 -75.8198 95 -76.2473
96 -76.2656 97 -76.1624 98 -76.1630 99 -75.7180 100 -75.7137
101 -76.0494 102 -38.9552 103 -40.6992 104 -38.9685 105 -40.6791
106 -38.9374 107 -40.7252 108 -38.9554 109 -40.7328 110 -40.2101
111 -40.2395 112 -40.4331 113 -40.0459 114 -39.8192 115 -40.0766
116 -40.3220 117 -40.0616
E-fermi : -2.3066 XC(G=0): -6.1301 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1883 2.00000
2 -21.6817 2.00000
3 -21.6203 2.00000
4 -21.5199 2.00000
5 -21.4887 2.00000
6 -21.3756 2.00000
7 -21.3720 2.00000
8 -21.3470 2.00000
9 -21.3152 2.00000
10 -21.2766 2.00000
11 -21.2691 2.00000
12 -21.2522 2.00000
13 -21.1864 2.00000
14 -21.1089 2.00000
15 -21.0251 2.00000
16 -20.9626 2.00000
17 -20.9241 2.00000
18 -20.9110 2.00000
19 -20.8376 2.00000
20 -20.8135 2.00000
21 -20.7719 2.00000
22 -20.7654 2.00000
23 -20.7495 2.00000
24 -20.6913 2.00000
25 -20.5879 2.00000
26 -20.5095 2.00000
27 -20.4496 2.00000
28 -20.4074 2.00000
29 -20.3462 2.00000
30 -20.3248 2.00000
31 -20.3096 2.00000
32 -20.2773 2.00000
33 -20.2514 2.00000
34 -20.1876 2.00000
35 -20.1742 2.00000
36 -20.1175 2.00000
37 -20.0836 2.00000
38 -20.0736 2.00000
39 -20.0543 2.00000
40 -20.0236 2.00000
41 -19.9934 2.00000
42 -19.9316 2.00000
43 -19.9212 2.00000
44 -19.9049 2.00000
45 -19.8701 2.00000
46 -19.8370 2.00000
47 -19.8228 2.00000
48 -19.7988 2.00000
49 -19.7761 2.00000
50 -19.7370 2.00000
51 -19.7329 2.00000
52 -19.7168 2.00000
53 -19.7036 2.00000
54 -19.6874 2.00000
55 -19.6687 2.00000
56 -19.6682 2.00000
57 -19.6643 2.00000
58 -19.6506 2.00000
59 -19.6379 2.00000
60 -19.6369 2.00000
61 -19.6306 2.00000
62 -19.6198 2.00000
63 -19.6164 2.00000
64 -19.6009 2.00000
65 -19.5830 2.00000
66 -19.5690 2.00000
67 -19.5576 2.00000
68 -19.5498 2.00000
69 -19.5464 2.00000
70 -19.4005 2.00000
71 -11.5286 2.00000
72 -11.0976 2.00000
73 -11.0110 2.00000
74 -10.7637 2.00000
75 -10.7577 2.00000
76 -10.7142 2.00000
77 -10.6971 2.00000
78 -10.6592 2.00000
79 -10.6238 2.00000
80 -10.5088 2.00000
81 -10.3315 2.00000
82 -9.9669 2.00000
83 -9.9516 2.00000
84 -9.8916 2.00000
85 -9.7792 2.00000
86 -9.7563 2.00000
87 -9.7440 2.00000
88 -9.6935 2.00000
89 -9.6812 2.00000
90 -9.5860 2.00000
91 -9.5586 2.00000
92 -9.2599 2.00000
93 -9.0027 2.00000
94 -8.8996 2.00000
95 -8.8621 2.00000
96 -8.7961 2.00000
97 -8.7402 2.00000
98 -8.7181 2.00000
99 -8.6277 2.00000
100 -8.6079 2.00000
101 -8.5590 2.00000
102 -8.5085 2.00000
103 -8.4204 2.00000
104 -8.3253 2.00000
105 -8.2863 2.00000
106 -8.2407 2.00000
107 -8.1631 2.00000
108 -8.1132 2.00000
109 -8.0238 2.00000
110 -8.0171 2.00000
111 -8.0080 2.00000
112 -7.9878 2.00000
113 -7.8995 2.00000
114 -7.8816 2.00000
115 -7.8764 2.00000
116 -7.8259 2.00000
117 -7.8174 2.00000
118 -7.8006 2.00000
119 -7.7465 2.00000
120 -7.7173 2.00000
121 -7.6903 2.00000
122 -7.6514 2.00000
123 -7.6428 2.00000
124 -7.6051 2.00000
125 -7.5605 2.00000
126 -7.5324 2.00000
127 -7.5101 2.00000
128 -7.4769 2.00000
129 -7.4486 2.00000
130 -7.4303 2.00000
131 -7.4062 2.00000
132 -7.3971 2.00000
133 -7.3463 2.00000
134 -7.3346 2.00000
135 -7.3297 2.00000
136 -7.2380 2.00000
137 -7.1921 2.00000
138 -7.1763 2.00000
139 -6.9677 2.00000
140 -6.8936 2.00000
141 -6.7236 2.00000
142 -6.3483 2.00000
143 -6.0402 2.00000
144 -5.8147 2.00000
145 -5.7389 2.00000
146 -5.6661 2.00000
147 -5.6611 2.00000
148 -5.5759 2.00000
149 -5.4931 2.00000
150 -5.4668 2.00000
151 -5.4227 2.00000
152 -5.4058 2.00000
153 -5.3794 2.00000
154 -5.3437 2.00000
155 -5.3286 2.00000
156 -5.2795 2.00000
157 -5.2697 2.00000
158 -5.2675 2.00000
159 -5.2407 2.00000
160 -5.2113 2.00000
161 -5.1963 2.00000
162 -5.1555 2.00000
163 -5.1379 2.00000
164 -5.1223 2.00000
165 -5.1054 2.00000
166 -5.0873 2.00000
167 -5.0432 2.00000
168 -4.9934 2.00000
169 -4.9575 2.00000
170 -4.9394 2.00000
171 -4.9146 2.00000
172 -4.9010 2.00000
173 -4.8801 2.00000
174 -4.8321 2.00000
175 -4.8222 2.00000
176 -4.8100 2.00000
177 -4.7782 2.00000
178 -4.7563 2.00000
179 -4.7066 2.00000
180 -4.6876 2.00000
181 -4.6677 2.00000
182 -4.6450 2.00000
183 -4.6379 2.00000
184 -4.6130 2.00000
185 -4.5812 2.00000
186 -4.5582 2.00000
187 -4.5537 2.00000
188 -4.5371 2.00000
189 -4.5296 2.00000
190 -4.5144 2.00000
191 -4.4925 2.00000
192 -4.4387 2.00000
193 -4.4287 2.00000
194 -4.4098 2.00000
195 -4.3927 2.00000
196 -4.3823 2.00000
197 -4.3415 2.00000
198 -4.3324 2.00000
199 -4.3229 2.00000
200 -4.2681 2.00000
201 -4.2413 2.00000
202 -4.2051 2.00000
203 -4.1835 2.00000
204 -4.1572 2.00000
205 -4.1400 2.00000
206 -4.1248 2.00000
207 -4.1109 2.00000
208 -4.0728 2.00000
209 -4.0657 2.00000
210 -4.0478 2.00000
211 -4.0370 2.00000
212 -4.0134 2.00000
213 -3.9698 2.00000
214 -3.9107 2.00000
215 -3.8836 2.00000
216 -3.8666 2.00000
217 -3.8506 2.00000
218 -3.8057 2.00000
219 -3.7884 2.00000
220 -3.7704 2.00000
221 -3.7592 2.00000
222 -3.7383 2.00000
223 -3.7242 2.00000
224 -3.6746 2.00000
225 -3.6593 2.00000
226 -3.6252 2.00000
227 -3.6152 2.00000
228 -3.5982 2.00000
229 -3.5789 2.00000
230 -3.5715 2.00000
231 -3.5571 2.00000
232 -3.5476 2.00000
233 -3.5325 2.00000
234 -3.4860 2.00000
235 -3.4759 2.00000
236 -3.4251 2.00000
237 -3.4156 2.00000
238 -3.4020 2.00000
239 -3.3825 2.00000
240 -3.3651 2.00000
241 -3.3591 2.00000
242 -3.3171 2.00000
243 -3.2959 2.00000
244 -3.2774 2.00000
245 -3.2463 2.00000
246 -3.2162 2.00000
247 -3.1824 2.00000
248 -3.1657 2.00000
249 -3.1545 2.00000
250 -3.1488 2.00000
251 -3.1223 2.00000
252 -3.1095 2.00000
253 -3.0807 2.00000
254 -3.0508 2.00000
255 -3.0258 2.00000
256 -3.0014 2.00001
257 -2.9913 2.00001
258 -2.9606 2.00004
259 -2.9590 2.00004
260 -2.9385 2.00007
261 -2.9358 2.00008
262 -2.9029 2.00021
263 -2.8806 2.00038
264 -2.8571 2.00070
265 -2.8473 2.00089
266 -2.8068 2.00231
267 -2.7498 2.00750
268 -2.7231 2.01213
269 -2.6948 2.01926
270 -2.6571 2.03267
271 -2.6516 2.03494
272 -2.5900 2.06229
273 -2.5496 2.07089
274 -2.5369 2.06909
275 -2.5001 2.04276
276 -2.4930 2.03306
277 -2.4589 1.95909
278 -2.4399 1.89523
279 -2.4071 1.74297
280 -2.3965 1.68199
281 2.6843 -0.00000
282 3.1117 0.00000
283 3.6561 0.00000
284 4.0480 0.00000
285 4.3681 0.00000
286 4.3901 0.00000
287 4.4911 0.00000
288 4.5789 0.00000
289 4.6612 0.00000
290 4.8500 0.00000
291 4.9677 0.00000
292 5.0623 0.00000
293 5.1033 0.00000
294 5.2872 0.00000
295 5.2983 0.00000
296 5.3742 0.00000
297 5.3999 0.00000
298 5.4479 0.00000
299 5.5320 0.00000
300 5.5495 0.00000
301 5.5824 0.00000
302 5.7193 0.00000
303 5.7788 0.00000
304 5.8374 0.00000
305 5.8680 0.00000
306 5.9515 0.00000
307 6.0307 0.00000
308 6.1187 0.00000
309 6.1591 0.00000
310 6.2287 0.00000
311 6.2520 0.00000
312 6.2799 0.00000
313 6.3451 0.00000
314 6.3800 0.00000
315 6.4246 0.00000
316 6.4482 0.00000
317 6.4784 0.00000
318 6.5023 0.00000
319 6.5606 0.00000
320 6.5659 0.00000
321 6.6156 0.00000
322 6.6271 0.00000
323 6.6474 0.00000
324 6.7018 0.00000
325 6.7084 0.00000
326 6.7704 0.00000
327 6.7946 0.00000
328 6.8123 0.00000
329 6.8634 0.00000
330 6.8965 0.00000
331 6.9300 0.00000
332 6.9377 0.00000
333 6.9519 0.00000
334 7.0070 0.00000
335 7.0303 0.00000
336 7.0577 0.00000
337 7.0963 0.00000
338 7.1096 0.00000
339 7.1283 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1683 2.00000
2 -21.7202 2.00000
3 -21.5846 2.00000
4 -21.5285 2.00000
5 -21.4563 2.00000
6 -21.4377 2.00000
7 -21.3995 2.00000
8 -21.3358 2.00000
9 -21.2745 2.00000
10 -21.2578 2.00000
11 -21.2328 2.00000
12 -21.1901 2.00000
13 -21.1519 2.00000
14 -21.1406 2.00000
15 -21.1253 2.00000
16 -21.1136 2.00000
17 -21.0303 2.00000
18 -20.9898 2.00000
19 -20.8124 2.00000
20 -20.7718 2.00000
21 -20.7387 2.00000
22 -20.7248 2.00000
23 -20.6649 2.00000
24 -20.6193 2.00000
25 -20.4987 2.00000
26 -20.4789 2.00000
27 -20.4505 2.00000
28 -20.4301 2.00000
29 -20.4201 2.00000
30 -20.3741 2.00000
31 -20.2706 2.00000
32 -20.2314 2.00000
33 -20.2129 2.00000
34 -20.1759 2.00000
35 -20.1528 2.00000
36 -20.1488 2.00000
37 -20.1110 2.00000
38 -20.0586 2.00000
39 -20.0296 2.00000
40 -20.0145 2.00000
41 -19.9588 2.00000
42 -19.9339 2.00000
43 -19.9075 2.00000
44 -19.8861 2.00000
45 -19.8721 2.00000
46 -19.8556 2.00000
47 -19.8238 2.00000
48 -19.7825 2.00000
49 -19.7784 2.00000
50 -19.7709 2.00000
51 -19.7531 2.00000
52 -19.7242 2.00000
53 -19.7048 2.00000
54 -19.7025 2.00000
55 -19.6861 2.00000
56 -19.6754 2.00000
57 -19.6626 2.00000
58 -19.6567 2.00000
59 -19.6478 2.00000
60 -19.6398 2.00000
61 -19.6366 2.00000
62 -19.6301 2.00000
63 -19.6255 2.00000
64 -19.6105 2.00000
65 -19.5994 2.00000
66 -19.5708 2.00000
67 -19.5597 2.00000
68 -19.5501 2.00000
69 -19.5470 2.00000
70 -19.3971 2.00000
71 -11.2987 2.00000
72 -11.2081 2.00000
73 -10.9998 2.00000
74 -10.9016 2.00000
75 -10.8505 2.00000
76 -10.6962 2.00000
77 -10.5233 2.00000
78 -10.4944 2.00000
79 -10.4505 2.00000
80 -10.4135 2.00000
81 -10.3763 2.00000
82 -10.3352 2.00000
83 -10.3259 2.00000
84 -10.1756 2.00000
85 -9.8481 2.00000
86 -9.8066 2.00000
87 -9.7909 2.00000
88 -9.6632 2.00000
89 -9.3411 2.00000
90 -9.1582 2.00000
91 -9.1289 2.00000
92 -9.0573 2.00000
93 -9.0561 2.00000
94 -9.0296 2.00000
95 -9.0004 2.00000
96 -8.9187 2.00000
97 -8.8860 2.00000
98 -8.7882 2.00000
99 -8.7307 2.00000
100 -8.6846 2.00000
101 -8.6311 2.00000
102 -8.5216 2.00000
103 -8.3675 2.00000
104 -8.3363 2.00000
105 -8.2730 2.00000
106 -8.2046 2.00000
107 -8.1423 2.00000
108 -8.0829 2.00000
109 -8.0442 2.00000
110 -8.0145 2.00000
111 -8.0132 2.00000
112 -8.0028 2.00000
113 -7.9300 2.00000
114 -7.8647 2.00000
115 -7.8369 2.00000
116 -7.8193 2.00000
117 -7.8109 2.00000
118 -7.7697 2.00000
119 -7.7386 2.00000
120 -7.6990 2.00000
121 -7.6671 2.00000
122 -7.6051 2.00000
123 -7.5993 2.00000
124 -7.5666 2.00000
125 -7.5540 2.00000
126 -7.5353 2.00000
127 -7.5080 2.00000
128 -7.4949 2.00000
129 -7.4699 2.00000
130 -7.4408 2.00000
131 -7.4071 2.00000
132 -7.3979 2.00000
133 -7.3707 2.00000
134 -7.3443 2.00000
135 -7.3373 2.00000
136 -7.2809 2.00000
137 -7.2470 2.00000
138 -7.2326 2.00000
139 -6.9320 2.00000
140 -6.8829 2.00000
141 -6.7093 2.00000
142 -6.3964 2.00000
143 -5.9630 2.00000
144 -5.8492 2.00000
145 -5.7126 2.00000
146 -5.6933 2.00000
147 -5.6902 2.00000
148 -5.5725 2.00000
149 -5.5468 2.00000
150 -5.4543 2.00000
151 -5.4418 2.00000
152 -5.4089 2.00000
153 -5.3824 2.00000
154 -5.3542 2.00000
155 -5.3102 2.00000
156 -5.2739 2.00000
157 -5.2238 2.00000
158 -5.2127 2.00000
159 -5.1958 2.00000
160 -5.1796 2.00000
161 -5.1626 2.00000
162 -5.1299 2.00000
163 -5.1217 2.00000
164 -5.0793 2.00000
165 -5.0636 2.00000
166 -5.0587 2.00000
167 -5.0383 2.00000
168 -5.0144 2.00000
169 -4.9716 2.00000
170 -4.9614 2.00000
171 -4.9447 2.00000
172 -4.9260 2.00000
173 -4.9158 2.00000
174 -4.8928 2.00000
175 -4.8778 2.00000
176 -4.8453 2.00000
177 -4.8262 2.00000
178 -4.7576 2.00000
179 -4.7401 2.00000
180 -4.7196 2.00000
181 -4.6925 2.00000
182 -4.6618 2.00000
183 -4.6241 2.00000
184 -4.6027 2.00000
185 -4.5870 2.00000
186 -4.5587 2.00000
187 -4.5481 2.00000
188 -4.5248 2.00000
189 -4.5083 2.00000
190 -4.4656 2.00000
191 -4.4609 2.00000
192 -4.4384 2.00000
193 -4.4219 2.00000
194 -4.4036 2.00000
195 -4.3876 2.00000
196 -4.3634 2.00000
197 -4.3234 2.00000
198 -4.2756 2.00000
199 -4.2709 2.00000
200 -4.2601 2.00000
201 -4.2443 2.00000
202 -4.2038 2.00000
203 -4.1705 2.00000
204 -4.1281 2.00000
205 -4.1081 2.00000
206 -4.0899 2.00000
207 -4.0837 2.00000
208 -4.0390 2.00000
209 -4.0329 2.00000
210 -4.0083 2.00000
211 -3.9918 2.00000
212 -3.9659 2.00000
213 -3.9561 2.00000
214 -3.9487 2.00000
215 -3.9276 2.00000
216 -3.9040 2.00000
217 -3.8819 2.00000
218 -3.8424 2.00000
219 -3.8022 2.00000
220 -3.7913 2.00000
221 -3.7770 2.00000
222 -3.7668 2.00000
223 -3.7365 2.00000
224 -3.7164 2.00000
225 -3.7010 2.00000
226 -3.6893 2.00000
227 -3.6643 2.00000
228 -3.6252 2.00000
229 -3.6118 2.00000
230 -3.6005 2.00000
231 -3.5822 2.00000
232 -3.5658 2.00000
233 -3.5484 2.00000
234 -3.4987 2.00000
235 -3.4887 2.00000
236 -3.4570 2.00000
237 -3.4347 2.00000
238 -3.4137 2.00000
239 -3.3944 2.00000
240 -3.3782 2.00000
241 -3.3283 2.00000
242 -3.2807 2.00000
243 -3.2502 2.00000
244 -3.2401 2.00000
245 -3.2304 2.00000
246 -3.2035 2.00000
247 -3.1699 2.00000
248 -3.1646 2.00000
249 -3.1547 2.00000
250 -3.1327 2.00000
251 -3.0982 2.00000
252 -3.0710 2.00000
253 -3.0624 2.00000
254 -3.0446 2.00000
255 -3.0157 2.00001
256 -2.9970 2.00001
257 -2.9730 2.00003
258 -2.9691 2.00003
259 -2.9458 2.00006
260 -2.9215 2.00012
261 -2.9167 2.00014
262 -2.8918 2.00028
263 -2.8664 2.00055
264 -2.8358 2.00118
265 -2.8137 2.00197
266 -2.7980 2.00280
267 -2.7689 2.00515
268 -2.7200 2.01280
269 -2.7088 2.01543
270 -2.6885 2.02119
271 -2.6075 2.05492
272 -2.5997 2.05834
273 -2.5857 2.06386
274 -2.5512 2.07091
275 -2.5232 2.06348
276 -2.4914 2.03063
277 -2.4883 2.02565
278 -2.4581 1.95654
279 -2.4478 1.92393
280 -2.4125 1.77155
281 2.9515 -0.00000
282 3.5253 0.00000
283 3.6121 0.00000
284 3.7881 0.00000
285 4.0533 0.00000
286 4.2190 0.00000
287 4.4613 0.00000
288 4.6549 0.00000
289 4.7098 0.00000
290 4.7296 0.00000
291 4.7947 0.00000
292 4.8813 0.00000
293 5.0460 0.00000
294 5.1309 0.00000
295 5.1999 0.00000
296 5.3223 0.00000
297 5.4705 0.00000
298 5.5859 0.00000
299 5.6403 0.00000
300 5.6530 0.00000
301 5.7717 0.00000
302 5.7964 0.00000
303 5.8319 0.00000
304 5.8967 0.00000
305 5.9536 0.00000
306 5.9843 0.00000
307 6.0365 0.00000
308 6.1117 0.00000
309 6.1683 0.00000
310 6.2141 0.00000
311 6.2225 0.00000
312 6.2525 0.00000
313 6.2889 0.00000
314 6.3496 0.00000
315 6.4236 0.00000
316 6.4604 0.00000
317 6.4885 0.00000
318 6.5425 0.00000
319 6.5947 0.00000
320 6.6209 0.00000
321 6.6561 0.00000
322 6.6853 0.00000
323 6.7107 0.00000
324 6.7432 0.00000
325 6.7778 0.00000
326 6.8246 0.00000
327 6.8376 0.00000
328 6.8553 0.00000
329 6.8692 0.00000
330 6.9085 0.00000
331 6.9240 0.00000
332 6.9512 0.00000
333 6.9726 0.00000
334 6.9861 0.00000
335 7.0207 0.00000
336 7.0327 0.00000
337 7.0650 0.00000
338 7.1090 0.00000
339 7.1248 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1764 2.00000
2 -21.6576 2.00000
3 -21.5779 2.00000
4 -21.5420 2.00000
5 -21.4929 2.00000
6 -21.4516 2.00000
7 -21.4329 2.00000
8 -21.3036 2.00000
9 -21.2454 2.00000
10 -21.2302 2.00000
11 -21.2210 2.00000
12 -21.2138 2.00000
13 -21.1882 2.00000
14 -21.1353 2.00000
15 -21.1250 2.00000
16 -21.1106 2.00000
17 -21.1084 2.00000
18 -20.9217 2.00000
19 -20.8354 2.00000
20 -20.8079 2.00000
21 -20.7639 2.00000
22 -20.6914 2.00000
23 -20.6457 2.00000
24 -20.5570 2.00000
25 -20.5109 2.00000
26 -20.4825 2.00000
27 -20.4565 2.00000
28 -20.4227 2.00000
29 -20.4016 2.00000
30 -20.3944 2.00000
31 -20.2979 2.00000
32 -20.2399 2.00000
33 -20.1987 2.00000
34 -20.1967 2.00000
35 -20.1917 2.00000
36 -20.1753 2.00000
37 -20.0865 2.00000
38 -20.0302 2.00000
39 -20.0248 2.00000
40 -20.0013 2.00000
41 -19.9585 2.00000
42 -19.9171 2.00000
43 -19.9133 2.00000
44 -19.8807 2.00000
45 -19.8619 2.00000
46 -19.8441 2.00000
47 -19.8064 2.00000
48 -19.7955 2.00000
49 -19.7693 2.00000
50 -19.7500 2.00000
51 -19.7281 2.00000
52 -19.7166 2.00000
53 -19.7074 2.00000
54 -19.7000 2.00000
55 -19.6758 2.00000
56 -19.6711 2.00000
57 -19.6644 2.00000
58 -19.6598 2.00000
59 -19.6585 2.00000
60 -19.6466 2.00000
61 -19.6216 2.00000
62 -19.6141 2.00000
63 -19.6088 2.00000
64 -19.6060 2.00000
65 -19.6048 2.00000
66 -19.6014 2.00000
67 -19.5955 2.00000
68 -19.5928 2.00000
69 -19.5663 2.00000
70 -19.3952 2.00000
71 -11.3266 2.00000
72 -11.2621 2.00000
73 -11.0373 2.00000
74 -10.9151 2.00000
75 -10.7170 2.00000
76 -10.6424 2.00000
77 -10.5420 2.00000
78 -10.4537 2.00000
79 -10.4220 2.00000
80 -10.3734 2.00000
81 -10.3615 2.00000
82 -10.3515 2.00000
83 -10.3190 2.00000
84 -10.2711 2.00000
85 -9.9136 2.00000
86 -9.8962 2.00000
87 -9.6917 2.00000
88 -9.6806 2.00000
89 -9.2782 2.00000
90 -9.1294 2.00000
91 -9.1247 2.00000
92 -9.0780 2.00000
93 -9.0524 2.00000
94 -9.0372 2.00000
95 -8.9785 2.00000
96 -8.9685 2.00000
97 -8.9043 2.00000
98 -8.7203 2.00000
99 -8.6744 2.00000
100 -8.4963 2.00000
101 -8.4905 2.00000
102 -8.4436 2.00000
103 -8.4155 2.00000
104 -8.3886 2.00000
105 -8.3631 2.00000
106 -8.2715 2.00000
107 -8.2662 2.00000
108 -8.2389 2.00000
109 -8.2004 2.00000
110 -8.0948 2.00000
111 -7.9973 2.00000
112 -7.9548 2.00000
113 -7.9366 2.00000
114 -7.8746 2.00000
115 -7.8483 2.00000
116 -7.8141 2.00000
117 -7.7854 2.00000
118 -7.7791 2.00000
119 -7.7199 2.00000
120 -7.6679 2.00000
121 -7.6458 2.00000
122 -7.6245 2.00000
123 -7.5914 2.00000
124 -7.5636 2.00000
125 -7.5596 2.00000
126 -7.5433 2.00000
127 -7.5286 2.00000
128 -7.5092 2.00000
129 -7.4646 2.00000
130 -7.4577 2.00000
131 -7.4216 2.00000
132 -7.4074 2.00000
133 -7.3950 2.00000
134 -7.3294 2.00000
135 -7.2922 2.00000
136 -7.2796 2.00000
137 -7.2489 2.00000
138 -7.1884 2.00000
139 -6.9474 2.00000
140 -6.8938 2.00000
141 -6.7297 2.00000
142 -6.3443 2.00000
143 -5.9945 2.00000
144 -5.8265 2.00000
145 -5.6748 2.00000
146 -5.6233 2.00000
147 -5.5122 2.00000
148 -5.4950 2.00000
149 -5.4875 2.00000
150 -5.4557 2.00000
151 -5.4145 2.00000
152 -5.4057 2.00000
153 -5.3820 2.00000
154 -5.3725 2.00000
155 -5.3494 2.00000
156 -5.3218 2.00000
157 -5.3160 2.00000
158 -5.2884 2.00000
159 -5.2228 2.00000
160 -5.2062 2.00000
161 -5.1950 2.00000
162 -5.1476 2.00000
163 -5.1273 2.00000
164 -5.0754 2.00000
165 -5.0419 2.00000
166 -5.0325 2.00000
167 -5.0134 2.00000
168 -5.0005 2.00000
169 -4.9536 2.00000
170 -4.9458 2.00000
171 -4.9327 2.00000
172 -4.9076 2.00000
173 -4.8951 2.00000
174 -4.8850 2.00000
175 -4.8474 2.00000
176 -4.7974 2.00000
177 -4.7753 2.00000
178 -4.7421 2.00000
179 -4.7356 2.00000
180 -4.7089 2.00000
181 -4.6909 2.00000
182 -4.6770 2.00000
183 -4.6463 2.00000
184 -4.6407 2.00000
185 -4.6047 2.00000
186 -4.5992 2.00000
187 -4.5857 2.00000
188 -4.5600 2.00000
189 -4.5446 2.00000
190 -4.5117 2.00000
191 -4.4893 2.00000
192 -4.4607 2.00000
193 -4.4342 2.00000
194 -4.4090 2.00000
195 -4.3997 2.00000
196 -4.3697 2.00000
197 -4.3338 2.00000
198 -4.3186 2.00000
199 -4.2868 2.00000
200 -4.2499 2.00000
201 -4.2090 2.00000
202 -4.1826 2.00000
203 -4.1432 2.00000
204 -4.1296 2.00000
205 -4.0975 2.00000
206 -4.0845 2.00000
207 -4.0713 2.00000
208 -4.0483 2.00000
209 -4.0444 2.00000
210 -4.0179 2.00000
211 -4.0036 2.00000
212 -3.9677 2.00000
213 -3.9389 2.00000
214 -3.9225 2.00000
215 -3.9165 2.00000
216 -3.9019 2.00000
217 -3.8564 2.00000
218 -3.8454 2.00000
219 -3.8286 2.00000
220 -3.7958 2.00000
221 -3.7771 2.00000
222 -3.7550 2.00000
223 -3.7438 2.00000
224 -3.7365 2.00000
225 -3.6851 2.00000
226 -3.6691 2.00000
227 -3.6635 2.00000
228 -3.6348 2.00000
229 -3.6010 2.00000
230 -3.5747 2.00000
231 -3.5438 2.00000
232 -3.5419 2.00000
233 -3.5216 2.00000
234 -3.4963 2.00000
235 -3.4484 2.00000
236 -3.4401 2.00000
237 -3.4247 2.00000
238 -3.4175 2.00000
239 -3.3502 2.00000
240 -3.3420 2.00000
241 -3.3182 2.00000
242 -3.2748 2.00000
243 -3.2487 2.00000
244 -3.2378 2.00000
245 -3.2099 2.00000
246 -3.2065 2.00000
247 -3.1924 2.00000
248 -3.1891 2.00000
249 -3.1493 2.00000
250 -3.1355 2.00000
251 -3.1319 2.00000
252 -3.1087 2.00000
253 -3.0817 2.00000
254 -3.0689 2.00000
255 -3.0479 2.00000
256 -3.0412 2.00000
257 -3.0061 2.00001
258 -2.9821 2.00002
259 -2.9639 2.00003
260 -2.9484 2.00006
261 -2.9043 2.00020
262 -2.8869 2.00032
263 -2.8652 2.00057
264 -2.8524 2.00079
265 -2.8254 2.00151
266 -2.7983 2.00278
267 -2.7765 2.00442
268 -2.7374 2.00942
269 -2.7166 2.01356
270 -2.6758 2.02547
271 -2.6070 2.05514
272 -2.5998 2.05830
273 -2.5987 2.05876
274 -2.5461 2.07067
275 -2.5115 2.05493
276 -2.5002 2.04296
277 -2.4542 1.94468
278 -2.4404 1.89703
279 -2.4298 1.85410
280 -2.4190 1.80449
281 3.1768 0.00000
282 3.3613 0.00000
283 3.5888 0.00000
284 3.6046 0.00000
285 4.0920 0.00000
286 4.2289 0.00000
287 4.4018 0.00000
288 4.6203 0.00000
289 4.6690 0.00000
290 4.7102 0.00000
291 4.8663 0.00000
292 4.9383 0.00000
293 5.1055 0.00000
294 5.1515 0.00000
295 5.2985 0.00000
296 5.3468 0.00000
297 5.4907 0.00000
298 5.5776 0.00000
299 5.6392 0.00000
300 5.6746 0.00000
301 5.7319 0.00000
302 5.7418 0.00000
303 5.7932 0.00000
304 5.8474 0.00000
305 5.9093 0.00000
306 5.9592 0.00000
307 6.0131 0.00000
308 6.0708 0.00000
309 6.1341 0.00000
310 6.1876 0.00000
311 6.2484 0.00000
312 6.2751 0.00000
313 6.3112 0.00000
314 6.4200 0.00000
315 6.4519 0.00000
316 6.4832 0.00000
317 6.5044 0.00000
318 6.5158 0.00000
319 6.5493 0.00000
320 6.5746 0.00000
321 6.6354 0.00000
322 6.6840 0.00000
323 6.6945 0.00000
324 6.7329 0.00000
325 6.7523 0.00000
326 6.7833 0.00000
327 6.8496 0.00000
328 6.8757 0.00000
329 6.8987 0.00000
330 6.9204 0.00000
331 6.9496 0.00000
332 6.9807 0.00000
333 7.0135 0.00000
334 7.0175 0.00000
335 7.0609 0.00000
336 7.0973 0.00000
337 7.1198 0.00000
338 7.1367 0.00000
339 7.1552 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1579 2.00000
2 -21.6818 2.00000
3 -21.5362 2.00000
4 -21.5114 2.00000
5 -21.4647 2.00000
6 -21.4273 2.00000
7 -21.4086 2.00000
8 -21.3834 2.00000
9 -21.3718 2.00000
10 -21.3388 2.00000
11 -21.2865 2.00000
12 -21.2303 2.00000
13 -21.1632 2.00000
14 -21.0999 2.00000
15 -21.0913 2.00000
16 -21.0506 2.00000
17 -20.9660 2.00000
18 -20.9285 2.00000
19 -20.8965 2.00000
20 -20.8056 2.00000
21 -20.7688 2.00000
22 -20.7522 2.00000
23 -20.6638 2.00000
24 -20.5749 2.00000
25 -20.5374 2.00000
26 -20.5141 2.00000
27 -20.4430 2.00000
28 -20.4051 2.00000
29 -20.3363 2.00000
30 -20.3039 2.00000
31 -20.2719 2.00000
32 -20.2233 2.00000
33 -20.2156 2.00000
34 -20.1732 2.00000
35 -20.1396 2.00000
36 -20.0836 2.00000
37 -20.0407 2.00000
38 -20.0168 2.00000
39 -20.0055 2.00000
40 -20.0004 2.00000
41 -19.9927 2.00000
42 -19.9738 2.00000
43 -19.9410 2.00000
44 -19.9130 2.00000
45 -19.8652 2.00000
46 -19.8357 2.00000
47 -19.8290 2.00000
48 -19.7886 2.00000
49 -19.7793 2.00000
50 -19.7739 2.00000
51 -19.7511 2.00000
52 -19.7145 2.00000
53 -19.7062 2.00000
54 -19.7036 2.00000
55 -19.6814 2.00000
56 -19.6730 2.00000
57 -19.6715 2.00000
58 -19.6661 2.00000
59 -19.6485 2.00000
60 -19.6475 2.00000
61 -19.6402 2.00000
62 -19.6272 2.00000
63 -19.6219 2.00000
64 -19.6130 2.00000
65 -19.6018 2.00000
66 -19.5972 2.00000
67 -19.5966 2.00000
68 -19.5921 2.00000
69 -19.5840 2.00000
70 -19.3905 2.00000
71 -11.1616 2.00000
72 -11.0193 2.00000
73 -10.9559 2.00000
74 -10.9307 2.00000
75 -10.9038 2.00000
76 -10.7372 2.00000
77 -10.6857 2.00000
78 -10.6429 2.00000
79 -10.5862 2.00000
80 -10.5519 2.00000
81 -10.3491 2.00000
82 -10.2328 2.00000
83 -10.1949 2.00000
84 -10.1558 2.00000
85 -9.8154 2.00000
86 -9.7978 2.00000
87 -9.7342 2.00000
88 -9.5826 2.00000
89 -9.3690 2.00000
90 -9.2860 2.00000
91 -9.2554 2.00000
92 -9.1255 2.00000
93 -9.0238 2.00000
94 -8.9523 2.00000
95 -8.9211 2.00000
96 -8.8405 2.00000
97 -8.7586 2.00000
98 -8.6564 2.00000
99 -8.6218 2.00000
100 -8.6102 2.00000
101 -8.5636 2.00000
102 -8.4714 2.00000
103 -8.4435 2.00000
104 -8.4163 2.00000
105 -8.3477 2.00000
106 -8.3265 2.00000
107 -8.2933 2.00000
108 -8.2596 2.00000
109 -8.2274 2.00000
110 -8.1070 2.00000
111 -8.0152 2.00000
112 -7.9566 2.00000
113 -7.9022 2.00000
114 -7.8975 2.00000
115 -7.7635 2.00000
116 -7.7507 2.00000
117 -7.7470 2.00000
118 -7.7215 2.00000
119 -7.7114 2.00000
120 -7.6769 2.00000
121 -7.6587 2.00000
122 -7.6325 2.00000
123 -7.6155 2.00000
124 -7.5868 2.00000
125 -7.5517 2.00000
126 -7.5256 2.00000
127 -7.5067 2.00000
128 -7.4936 2.00000
129 -7.4908 2.00000
130 -7.4627 2.00000
131 -7.4500 2.00000
132 -7.4147 2.00000
133 -7.3879 2.00000
134 -7.3616 2.00000
135 -7.3130 2.00000
136 -7.2997 2.00000
137 -7.2712 2.00000
138 -7.2254 2.00000
139 -6.9134 2.00000
140 -6.8750 2.00000
141 -6.7268 2.00000
142 -6.3984 2.00000
143 -5.9293 2.00000
144 -5.8427 2.00000
145 -5.6603 2.00000
146 -5.6228 2.00000
147 -5.5565 2.00000
148 -5.5489 2.00000
149 -5.5299 2.00000
150 -5.4531 2.00000
151 -5.4316 2.00000
152 -5.3749 2.00000
153 -5.3721 2.00000
154 -5.3332 2.00000
155 -5.3071 2.00000
156 -5.2858 2.00000
157 -5.2671 2.00000
158 -5.2374 2.00000
159 -5.2137 2.00000
160 -5.1907 2.00000
161 -5.1687 2.00000
162 -5.1447 2.00000
163 -5.1179 2.00000
164 -5.0985 2.00000
165 -5.0785 2.00000
166 -5.0565 2.00000
167 -5.0436 2.00000
168 -4.9984 2.00000
169 -4.9967 2.00000
170 -4.9698 2.00000
171 -4.9599 2.00000
172 -4.9107 2.00000
173 -4.8929 2.00000
174 -4.8634 2.00000
175 -4.8254 2.00000
176 -4.8143 2.00000
177 -4.7613 2.00000
178 -4.7529 2.00000
179 -4.7442 2.00000
180 -4.7114 2.00000
181 -4.6832 2.00000
182 -4.6749 2.00000
183 -4.6697 2.00000
184 -4.6481 2.00000
185 -4.6265 2.00000
186 -4.6124 2.00000
187 -4.5898 2.00000
188 -4.5766 2.00000
189 -4.5404 2.00000
190 -4.5000 2.00000
191 -4.4996 2.00000
192 -4.4591 2.00000
193 -4.4282 2.00000
194 -4.4074 2.00000
195 -4.3814 2.00000
196 -4.3227 2.00000
197 -4.3041 2.00000
198 -4.2739 2.00000
199 -4.2537 2.00000
200 -4.1926 2.00000
201 -4.1817 2.00000
202 -4.1608 2.00000
203 -4.1254 2.00000
204 -4.1172 2.00000
205 -4.1096 2.00000
206 -4.0796 2.00000
207 -4.0679 2.00000
208 -4.0456 2.00000
209 -4.0423 2.00000
210 -4.0085 2.00000
211 -3.9974 2.00000
212 -3.9776 2.00000
213 -3.9340 2.00000
214 -3.9180 2.00000
215 -3.8848 2.00000
216 -3.8715 2.00000
217 -3.8664 2.00000
218 -3.8524 2.00000
219 -3.8079 2.00000
220 -3.8040 2.00000
221 -3.7766 2.00000
222 -3.7622 2.00000
223 -3.7421 2.00000
224 -3.7359 2.00000
225 -3.7284 2.00000
226 -3.6885 2.00000
227 -3.6862 2.00000
228 -3.6691 2.00000
229 -3.6501 2.00000
230 -3.6409 2.00000
231 -3.6134 2.00000
232 -3.5780 2.00000
233 -3.5541 2.00000
234 -3.5169 2.00000
235 -3.4732 2.00000
236 -3.4584 2.00000
237 -3.4327 2.00000
238 -3.4213 2.00000
239 -3.3739 2.00000
240 -3.3504 2.00000
241 -3.3295 2.00000
242 -3.3000 2.00000
243 -3.2763 2.00000
244 -3.2655 2.00000
245 -3.2504 2.00000
246 -3.1842 2.00000
247 -3.1636 2.00000
248 -3.1532 2.00000
249 -3.1320 2.00000
250 -3.1178 2.00000
251 -3.0923 2.00000
252 -3.0546 2.00000
253 -3.0406 2.00000
254 -3.0171 2.00001
255 -2.9911 2.00001
256 -2.9907 2.00001
257 -2.9741 2.00003
258 -2.9579 2.00004
259 -2.9338 2.00009
260 -2.9319 2.00009
261 -2.9000 2.00022
262 -2.8899 2.00030
263 -2.8690 2.00051
264 -2.8610 2.00063
265 -2.8219 2.00164
266 -2.8193 2.00174
267 -2.7850 2.00370
268 -2.7401 2.00898
269 -2.7158 2.01375
270 -2.6916 2.02022
271 -2.6256 2.04660
272 -2.5875 2.06320
273 -2.5741 2.06757
274 -2.5439 2.07044
275 -2.5320 2.06757
276 -2.5149 2.05783
277 -2.4964 2.03794
278 -2.4879 2.02500
279 -2.4623 1.96874
280 -2.4393 1.89274
281 3.3761 0.00000
282 3.6043 0.00000
283 3.9054 0.00000
284 3.9833 0.00000
285 4.0138 0.00000
286 4.0461 0.00000
287 4.1556 0.00000
288 4.2556 0.00000
289 4.5185 0.00000
290 4.6044 0.00000
291 4.7256 0.00000
292 4.7661 0.00000
293 4.9145 0.00000
294 5.0364 0.00000
295 5.2237 0.00000
296 5.2838 0.00000
297 5.3337 0.00000
298 5.4134 0.00000
299 5.4565 0.00000
300 5.5560 0.00000
301 5.6377 0.00000
302 5.7056 0.00000
303 5.8837 0.00000
304 5.9840 0.00000
305 6.0571 0.00000
306 6.1421 0.00000
307 6.1713 0.00000
308 6.2269 0.00000
309 6.2786 0.00000
310 6.3282 0.00000
311 6.3582 0.00000
312 6.4212 0.00000
313 6.4517 0.00000
314 6.4871 0.00000
315 6.5089 0.00000
316 6.5569 0.00000
317 6.5821 0.00000
318 6.6217 0.00000
319 6.6658 0.00000
320 6.6707 0.00000
321 6.6958 0.00000
322 6.7629 0.00000
323 6.7810 0.00000
324 6.8175 0.00000
325 6.8480 0.00000
326 6.8755 0.00000
327 6.8821 0.00000
328 6.9059 0.00000
329 6.9334 0.00000
330 6.9505 0.00000
331 6.9722 0.00000
332 7.0003 0.00000
333 7.0065 0.00000
334 7.0304 0.00000
335 7.0417 0.00000
336 7.0695 0.00000
337 7.1151 0.00000
338 7.1293 0.00000
339 7.1646 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.185 26.772 -0.001 -0.000 -0.001 -0.003 -0.000 -0.002
26.772 37.363 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.001 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981
-0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.207 0.023 0.074 -0.084 -0.011 -0.032
-7.076 3.880 -0.124 -0.015 -0.042 0.049 0.007 0.019
0.207 -0.124 5.980 0.058 -0.115 -1.969 -0.015 0.044
0.023 -0.015 0.058 6.437 0.020 -0.015 -2.146 -0.009
0.074 -0.042 -0.115 0.020 5.970 0.044 -0.009 -1.962
-0.084 0.049 -1.969 -0.015 0.044 0.668 0.005 -0.017
-0.011 0.007 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.032 0.019 0.044 -0.009 -1.962 -0.017 0.003 0.664
------------------------ 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 57522.26557 57541.99316-68972.85306 26.74736 296.06297 -181.32558
Hartree 67637.70697 67306.58776-56842.47906 36.58934 285.86398 -69.94040
E(xc) -2611.25262 -2609.36718 -2610.94190 0.85226 -0.11935 -0.44006
Local ************************117926.75684 -38.22290 -583.64590 209.68310
n-local -802.71416 -795.25605 -778.31192 -8.65051 -0.71386 -3.04382
augment 337.10701 331.15308 328.66782 -0.48902 0.25342 2.92532
Kinetic 10561.30018 10465.69439 10424.71106 -9.81574 2.60580 44.35242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2532541 -25.5731363 -40.8530278 7.0108031 0.3070674 2.2109717
in kB -10.9860287 -18.4188375 -29.4240516 5.0494723 0.2211628 1.5924339
external PRESSURE = -19.6096393 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.473E+01 0.106E+02 0.738E+02 -.435E+01 -.993E+01 -.737E+02 -.426E+00 -.659E+00 -.180E-01 0.307E-03 0.503E-05 0.297E-03
0.220E+01 0.770E+01 0.232E+03 -.232E+01 -.748E+01 -.231E+03 0.695E-01 -.275E+00 -.381E+00 0.297E-03 0.283E-04 0.105E-03
0.374E+02 0.563E+02 -.457E+03 -.374E+02 -.574E+02 0.457E+03 0.736E-01 0.973E+00 -.255E+00 0.516E-04 0.167E-03 -.235E-04
0.215E+01 -.921E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.329E+00 -.269E+01 0.137E+01 0.391E-03 -.210E-03 0.798E-04
0.178E+02 -.152E+01 -.744E+02 -.152E+02 0.228E+01 0.750E+02 -.289E+01 -.465E+00 -.128E+01 0.542E-04 -.975E-04 0.372E-03
0.816E+01 0.270E+00 0.376E+03 -.794E+01 -.102E+00 -.376E+03 -.198E+00 -.158E+00 0.185E+00 0.204E-03 -.163E-03 0.443E-03
-.131E+02 0.804E+01 -.217E+03 0.712E+01 -.516E+01 0.218E+03 0.600E+01 -.288E+01 -.117E+01 0.497E-04 -.200E-03 0.117E-03
0.280E+00 0.307E+00 0.752E+02 -.279E+00 -.393E+00 -.751E+02 -.408E-01 -.685E-01 0.886E-01 0.306E-03 -.427E-04 0.341E-03
-.356E+00 0.576E+01 0.228E+03 0.353E+00 -.537E+01 -.228E+03 0.449E-01 -.367E+00 -.291E+00 0.288E-03 -.100E-04 0.900E-04
0.225E+02 -.552E+02 -.447E+03 -.230E+02 0.558E+02 0.448E+03 0.360E+00 -.696E+00 -.150E+01 0.876E-04 -.977E-04 0.165E-03
0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.237E+00 -.259E+01 0.153E+01 0.495E-03 0.485E-04 0.122E-04
0.124E+02 0.459E+01 -.100E+03 -.118E+02 -.460E+01 0.996E+02 -.423E+00 0.115E-01 0.394E+00 -.335E-04 0.155E-03 0.278E-03
0.662E+01 -.219E+01 0.374E+03 -.653E+01 0.217E+01 -.374E+03 -.906E-01 -.266E-01 0.252E+00 0.240E-03 0.120E-03 0.414E-03
-.366E+00 0.107E+02 -.274E+03 0.123E+01 -.111E+02 0.275E+03 -.929E+00 0.346E+00 -.541E+00 0.242E-03 0.142E-03 0.381E-04
-.389E+01 -.190E+01 0.806E+02 0.400E+01 0.138E+01 -.810E+02 -.479E-01 0.424E+00 0.230E+00 -.338E-03 -.140E-04 0.298E-03
-.635E+01 0.635E+01 0.227E+03 0.634E+01 -.602E+01 -.227E+03 0.749E-01 -.325E+00 0.166E+00 -.320E-03 0.877E-04 0.400E-03
-.434E+02 0.909E+02 -.485E+03 0.404E+02 -.870E+02 0.483E+03 0.283E+01 -.401E+01 0.223E+01 -.827E-04 0.545E-04 0.522E-04
-.576E+01 -.439E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.453E+00 -.279E+01 0.152E+01 -.419E-03 -.147E-03 0.215E-03
0.134E+01 -.158E+02 -.669E+02 -.176E+01 0.171E+02 0.664E+02 0.252E+00 -.392E+00 0.194E+00 0.629E-05 -.130E-03 0.739E-04
-.122E+01 0.621E+00 0.381E+03 0.127E+01 -.682E+00 -.381E+03 -.126E-01 0.560E-01 -.448E+00 -.187E-03 -.200E-03 0.245E-03
-.714E+01 -.209E+02 -.225E+03 0.979E+01 0.209E+02 0.224E+03 -.268E+01 -.745E-01 0.132E+01 -.170E-03 -.158E-03 0.139E-03
-.319E+01 -.825E+01 0.746E+02 0.301E+01 0.732E+01 -.743E+02 0.119E+00 0.868E+00 -.237E+00 -.420E-03 0.107E-03 0.367E-03
0.275E-01 0.454E+01 0.233E+03 0.237E+00 -.432E+01 -.233E+03 -.282E+00 -.181E+00 0.180E+00 -.207E-03 -.677E-04 0.425E-03
-.181E+02 -.789E+02 -.459E+03 0.153E+02 0.804E+02 0.464E+03 0.291E+01 -.143E+01 -.514E+01 0.105E-04 0.999E-05 0.982E-04
-.651E+01 -.670E+01 0.512E+03 0.593E+01 0.949E+01 -.514E+03 0.588E+00 -.278E+01 0.153E+01 -.465E-03 0.311E-03 0.650E-04
-.420E+01 0.250E+01 -.103E+03 0.330E+01 -.401E+01 0.102E+03 0.124E+01 0.854E+00 0.224E+01 0.311E-04 0.138E-03 0.100E-03
-.261E+01 -.647E+01 0.386E+03 0.241E+01 0.607E+01 -.385E+03 0.212E+00 0.386E+00 -.208E+00 -.254E-03 0.248E-03 0.214E-03
-.273E+02 0.210E+02 -.279E+03 0.238E+02 -.208E+02 0.279E+03 0.333E+01 -.235E+00 0.783E+00 -.255E-03 0.175E-03 0.111E-03
-.295E+02 0.255E+02 -.543E+03 0.335E+02 -.251E+02 0.540E+03 -.397E+01 -.342E+00 0.287E+01 -.576E-04 -.181E-03 0.225E-03
0.127E+01 0.640E+02 -.566E+03 -.342E+01 -.630E+02 0.563E+03 0.219E+01 -.114E+01 0.278E+01 0.128E-03 -.695E-04 0.266E-04
0.342E+02 -.219E+02 -.550E+03 -.295E+02 0.216E+02 0.554E+03 -.459E+01 0.453E-01 -.389E+01 0.251E-04 -.171E-03 0.183E-03
0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.388E-03 0.139E-03 -.575E-03
0.533E+02 -.264E+02 -.114E+03 -.636E+02 0.385E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 0.499E-04 0.108E-03 0.456E-03
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.709E+01 -.458E+03 0.240E+02 0.177E+01 -.458E+00 0.572E-03 -.152E-03 0.365E-03
0.746E+02 0.981E+02 -.343E+03 -.818E+02 -.109E+03 0.324E+03 0.724E+01 0.108E+02 0.191E+02 0.187E-03 0.492E-04 0.280E-03
-.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.376E-03 -.384E-03 0.465E-05
-.623E+02 -.286E+02 0.706E+02 0.807E+02 0.381E+02 -.795E+02 -.184E+02 -.956E+01 0.893E+01 0.363E-03 -.100E-03 0.434E-03
-.858E+02 0.660E+01 0.448E+03 0.107E+03 -.917E+01 -.448E+03 -.212E+02 0.246E+01 -.273E+00 0.139E-03 -.221E-03 0.540E-03
0.768E+01 -.242E+02 -.635E+03 0.183E+01 0.115E+02 0.653E+03 -.953E+01 0.127E+02 -.186E+02 0.106E-03 -.341E-03 0.288E-04
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 -.226E-03 -.315E-03 0.731E-03
0.590E+02 -.537E+01 -.952E+02 -.728E+02 0.235E+01 0.792E+02 0.134E+02 0.234E+01 0.173E+02 0.305E-03 -.238E-03 0.958E-04
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.466E+01 0.577E-03 -.193E-03 0.484E-03
0.469E+02 -.747E+02 -.323E+03 -.524E+02 0.903E+02 0.340E+03 0.547E+01 -.156E+02 -.169E+02 0.220E-03 -.369E-03 0.201E-03
-.216E+02 0.972E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.905E+01 0.719E-03 0.148E-03 0.121E-03
0.764E+02 0.897E+02 -.858E+03 -.797E+02 -.733E+02 0.889E+03 0.330E+01 -.164E+02 -.306E+02 -.507E-04 0.284E-03 0.455E-04
-.253E+02 -.455E+02 0.303E+03 0.318E+02 0.587E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.219E-03 -.864E-04 0.483E-03
-.671E+02 0.122E+03 -.926E+03 0.719E+02 -.129E+03 0.948E+03 -.474E+01 0.724E+01 -.221E+02 -.659E-04 0.152E-05 0.199E-03
0.893E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.433E-03 -.143E-03 0.129E-03
0.736E+02 -.445E+02 -.677E+02 -.892E+02 0.536E+02 0.769E+02 0.154E+02 -.903E+01 -.950E+01 0.124E-03 -.294E-03 0.611E-03
0.103E+03 -.281E+00 0.456E+03 -.127E+03 -.119E+01 -.455E+03 0.240E+02 0.155E+01 -.638E+00 0.643E-03 0.193E-03 0.327E-03
-.767E+02 0.115E+01 -.416E+03 0.938E+02 -.160E+02 0.402E+03 -.171E+02 0.149E+02 0.146E+02 0.277E-03 0.712E-04 0.452E-04
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.415E-03 0.305E-03 -.120E-03
-.505E+02 -.411E+02 0.604E+02 0.650E+02 0.518E+02 -.715E+02 -.145E+02 -.106E+02 0.111E+02 0.377E-03 0.178E-03 0.424E-03
-.893E+02 0.381E+01 0.447E+03 0.111E+03 -.552E+01 -.447E+03 -.219E+02 0.165E+01 -.437E+00 0.143E-03 0.141E-03 0.554E-03
-.733E+02 0.776E+02 -.707E+03 0.938E+02 -.862E+02 0.724E+03 -.205E+02 0.876E+01 -.168E+02 0.171E-03 0.392E-03 -.409E-04
0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.222E+01 -.290E-03 0.194E-03 0.632E-03
0.414E+02 0.258E+02 -.143E+03 -.519E+02 -.302E+02 0.125E+03 0.109E+02 0.458E+01 0.169E+02 0.420E-03 0.268E-03 0.779E-04
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.156E+01 -.211E+02 -.404E+01 0.667E-03 0.282E-03 0.478E-03
0.593E+02 0.371E+00 -.404E+03 -.711E+02 0.277E+01 0.421E+03 0.118E+02 -.312E+01 -.177E+02 0.161E-03 0.257E-03 0.231E-03
-.356E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.946E+01 0.191E+02 -.132E+02 0.714E-03 -.932E-04 0.190E-03
-.408E+02 -.394E+02 0.346E+03 0.517E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.363E-03 0.428E-04 0.476E-03
-.121E+03 -.809E+02 -.909E+03 0.133E+03 0.882E+02 0.930E+03 -.122E+02 -.723E+01 -.214E+02 -.808E-04 -.318E-03 0.280E-03
0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.496E-03 0.148E-03 0.953E-04
0.524E+02 -.191E+02 -.120E+03 -.655E+02 0.328E+02 0.134E+03 0.131E+02 -.137E+02 -.144E+02 -.823E-05 0.456E-04 0.172E-03
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.509E-03 -.103E-03 0.565E-03
-.129E+02 0.113E+03 -.343E+03 0.246E+01 -.128E+03 0.324E+03 0.104E+02 0.149E+02 0.188E+02 -.152E-03 -.906E-04 0.155E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.339E-03 -.414E-03 0.345E-03
-.782E+02 -.452E+02 0.115E+03 0.963E+02 0.566E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.485E-03 -.199E-03 0.406E-03
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.355E-03 -.315E-03 0.521E-03
-.624E+02 -.105E+03 -.485E+03 0.712E+02 0.129E+03 0.480E+03 -.879E+01 -.242E+02 0.559E+01 -.226E-03 -.348E-03 0.269E-03
-.448E-01 0.700E+02 0.696E+03 0.463E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.380E-03 -.318E-03 0.217E-03
0.103E+02 0.628E+02 -.126E+03 -.146E+02 -.786E+02 0.112E+03 0.538E+01 0.155E+02 0.123E+02 -.319E-03 -.135E-03 0.535E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.658E-03 -.325E-03 0.491E-03
-.481E+01 -.146E+03 -.323E+03 -.232E+01 0.167E+03 0.337E+03 0.712E+01 -.212E+02 -.138E+02 -.791E-04 -.212E-03 0.675E-04
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.134E+03 -.527E+01 0.152E+02 -.119E+02 -.808E-03 0.110E-03 0.643E-03
0.192E+02 0.216E+03 -.898E+03 -.254E+02 -.239E+03 0.914E+03 0.618E+01 0.230E+02 -.154E+02 0.386E-04 0.155E-03 -.199E-04
-.148E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.977E-04 -.554E-04 0.361E-03
0.782E+02 0.122E+03 -.991E+03 -.908E+02 -.125E+03 0.102E+04 0.127E+02 0.264E+01 -.288E+02 0.143E-03 0.172E-03 0.194E-04
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.441E-03 -.239E-03 0.751E-03
0.441E+02 -.577E+02 -.112E+03 -.553E+02 0.699E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.366E-04 -.103E-03 0.229E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.431E-03 0.163E-03 0.561E-03
0.603E+01 0.499E+01 -.491E+03 -.684E+01 -.199E+02 0.481E+03 0.831E+00 0.149E+02 0.106E+02 -.246E-03 0.107E-03 0.956E-04
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.387E-03 0.422E-03 0.407E-03
-.610E+02 -.364E+02 0.806E+02 0.761E+02 0.485E+02 -.936E+02 -.151E+02 -.119E+02 0.129E+02 -.514E-03 0.283E-03 0.440E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.356E-03 0.314E-03 0.503E-03
-.104E+03 0.592E+02 -.647E+03 0.121E+03 -.674E+02 0.655E+03 -.176E+02 0.819E+01 -.811E+01 -.264E-03 0.260E-03 0.945E-04
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.345E-03 0.238E-03 0.139E-03
0.489E+02 0.631E+02 -.182E+03 -.630E+02 -.764E+02 0.167E+03 0.131E+02 0.136E+02 0.174E+02 -.417E-03 0.265E-03 0.408E-03
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.694E-03 0.314E-03 0.363E-03
0.253E+02 0.163E+02 -.390E+03 -.353E+02 -.991E+01 0.402E+03 0.101E+02 -.635E+01 -.123E+02 -.128E-03 0.231E-03 0.105E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.834E-03 -.135E-04 0.703E-03
0.726E+02 -.115E+03 -.648E+03 -.913E+02 0.116E+03 0.629E+03 0.187E+02 -.109E+01 0.196E+02 0.173E-03 -.188E-03 0.165E-03
-.236E+02 -.526E+02 0.302E+03 0.292E+02 0.657E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.241E-03 0.169E-03 0.397E-03
0.282E+02 -.136E+03 -.839E+03 0.143E+01 0.121E+03 0.835E+03 -.295E+02 0.152E+02 0.360E+01 0.926E-04 -.260E-03 0.225E-03
0.702E+02 0.955E+02 -.913E+03 -.780E+02 -.988E+02 0.927E+03 0.785E+01 0.343E+01 -.136E+02 0.905E-04 -.294E-03 0.203E-03
0.540E+01 -.164E+02 -.503E+03 -.259E+02 0.419E+02 0.496E+03 0.205E+02 -.256E+02 0.738E+01 0.217E-03 -.319E-03 0.128E-03
-.854E+02 -.169E+03 -.943E+03 0.115E+03 0.164E+03 0.968E+03 -.298E+02 0.550E+01 -.248E+02 -.509E-04 0.192E-04 -.710E-04
-.110E+03 0.806E+01 -.922E+03 0.132E+03 0.232E+02 0.932E+03 -.223E+02 -.312E+02 -.102E+02 -.163E-03 -.237E-03 0.505E-03
0.773E+02 -.149E+03 -.683E+03 -.903E+02 0.171E+03 0.656E+03 0.130E+02 -.219E+02 0.273E+02 -.308E-04 -.920E-04 0.251E-03
-.109E+03 0.100E+03 -.916E+03 0.105E+03 -.135E+03 0.931E+03 0.482E+01 0.349E+02 -.152E+02 0.144E-03 -.418E-03 -.568E-04
0.158E+03 -.129E+03 -.854E+03 -.191E+03 0.145E+03 0.838E+03 0.325E+02 -.160E+02 0.160E+02 -.202E-03 -.434E-03 -.929E-04
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.120E-03 0.166E-03 -.339E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.518E-05 -.108E-03 0.114E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.618E-04 0.845E-05 0.125E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.136E-04 0.715E-04 -.344E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.125E-03 -.173E-03 0.691E-05
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.421E-04 -.106E-03 0.368E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.122E-03 -.120E-03 0.896E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.421E-04 0.806E-04 0.375E-04
-.293E+02 0.412E+02 -.295E+02 0.346E+02 -.446E+02 0.251E+02 -.534E+01 0.343E+01 0.447E+01 0.829E-05 -.222E-04 0.113E-04
0.461E+02 0.543E+02 -.945E+02 -.519E+02 -.590E+02 0.911E+02 0.581E+01 0.466E+01 0.340E+01 -.189E-05 0.757E-04 0.334E-04
0.505E+02 -.745E+02 -.147E+03 -.556E+02 0.809E+02 0.147E+03 0.520E+01 -.642E+01 0.373E+00 0.540E-04 -.315E-04 -.114E-04
-.257E+02 0.752E+02 -.160E+03 0.281E+02 -.830E+02 0.161E+03 -.232E+01 0.780E+01 -.365E+00 -.283E-04 0.194E-04 0.696E-04
0.234E+02 -.641E+01 -.197E+03 -.275E+02 0.404E+01 0.204E+03 0.408E+01 0.239E+01 -.661E+01 0.802E-05 -.232E-04 0.234E-05
-.772E+02 -.535E+02 -.157E+03 0.837E+02 0.589E+02 0.158E+03 -.632E+01 -.541E+01 -.813E+00 -.107E-04 -.112E-03 -.226E-04
-.105E+02 -.115E+02 -.196E+03 0.132E+02 0.112E+02 0.204E+03 -.265E+01 0.240E+00 -.789E+01 -.455E-04 -.761E-04 -.148E-03
0.436E+02 -.678E+02 -.207E+03 -.461E+02 0.719E+02 0.214E+03 0.249E+01 -.406E+01 -.705E+01 0.338E-04 -.834E-04 -.173E-04
-----------------------------------------------------------------------------------------------
-.934E+02 -.795E+02 0.503E+02 0.121E-12 0.355E-12 -.142E-12 0.934E+02 0.795E+02 -.502E+02 -.453E-04 -.248E-02 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.046448 0.008750 0.038536
3.58959 1.21708 7.20073 -0.056669 -0.049232 0.029000
2.94834 0.87477 14.27444 0.077886 -0.102779 -0.014371
0.92656 3.88259 3.51145 -0.024259 -0.002411 0.087003
0.85831 3.73111 10.84176 -0.253721 0.298367 -0.705263
3.37277 3.62283 5.36114 0.019196 0.009657 0.079494
3.32566 3.40479 12.57709 0.026810 0.006102 0.090585
1.20356 6.15965 8.95365 -0.040093 -0.154733 0.103426
3.64701 6.09212 7.18926 0.041991 0.020770 0.114142
3.06769 5.82042 14.37239 -0.114924 -0.038190 -0.157490
1.05408 8.74028 3.43899 0.016844 0.001711 0.096654
0.80825 8.54511 10.86511 0.205829 0.003652 -0.047831
3.45220 8.50379 5.35799 -0.001358 -0.043844 0.101096
3.30957 8.20764 12.61636 -0.067633 -0.015250 -0.003328
6.03615 1.69686 9.06506 0.062941 -0.095415 -0.211502
8.42030 0.97298 7.22532 0.064079 0.002908 0.006805
7.89617 1.21083 14.47153 -0.109359 -0.017037 -0.006609
5.76205 3.60490 3.48479 0.010687 0.020314 0.084371
5.79472 4.14746 10.80471 -0.173715 0.895267 -0.299671
8.20043 3.39586 5.38124 0.032870 -0.004355 0.100588
8.11462 3.45156 12.56310 -0.035089 -0.042223 -0.017019
6.10805 6.62384 9.02796 -0.058645 -0.060808 0.127069
8.48264 5.90085 7.15209 -0.018380 0.033461 0.095691
7.92522 6.42871 15.32434 0.065181 -0.010685 -0.104797
5.83325 8.48218 3.46283 -0.001924 0.013942 0.091573
5.69748 9.02149 10.85720 0.330978 -0.658636 0.486663
8.29882 8.29484 5.30974 0.010598 -0.017251 0.130037
8.13513 8.34809 12.77980 -0.111644 -0.054462 0.006972
9.38979 3.79647 15.24621 0.003822 0.035672 0.022027
5.26266 2.17845 15.30276 0.043830 -0.106230 -0.070336
5.94475 4.82690 16.89421 0.132805 -0.258852 -0.094285
0.64439 0.17696 2.42622 -0.011005 -0.008927 -0.034033
0.74100 0.30869 10.27768 -0.128765 0.038120 -0.134933
2.88448 2.37469 6.29324 -0.006195 0.042805 -0.023815
2.96134 1.83088 12.94150 0.029498 0.052691 -0.034340
1.45151 2.64674 2.52576 0.006023 0.007247 -0.042923
1.46876 2.72366 9.72716 -0.027621 -0.083034 -0.050850
4.02164 4.79926 6.28100 0.007698 -0.112877 -0.062928
3.42885 4.30234 13.93611 -0.016825 -0.011358 0.005033
4.47974 3.03892 4.31776 0.057758 -0.021494 -0.053944
4.31661 3.68215 11.26569 -0.481296 -0.682963 1.259861
2.11706 4.27240 4.55941 -0.073644 0.018793 -0.057646
1.87596 3.95604 12.04688 0.006539 -0.006625 0.012388
2.55190 0.71329 8.35220 0.038508 0.002387 -0.028585
1.46101 0.71762 14.92291 -0.023108 0.024149 0.016593
0.08341 1.43866 7.87971 -0.018109 0.030375 -0.044336
8.73399 2.26446 15.42237 0.016320 0.050241 0.039819
0.44175 5.09899 2.57529 0.004455 -0.002069 -0.020457
0.63773 5.16482 10.10864 -0.231848 0.113505 -0.333145
2.95125 7.26048 6.28911 -0.025656 0.084801 -0.071690
3.60200 6.70372 13.10522 0.017061 -0.033567 0.003919
1.56248 7.45987 2.50371 0.002029 -0.013231 -0.035375
1.35048 7.61258 9.66019 -0.022593 0.091970 0.085322
4.05657 9.69745 6.29069 0.016331 -0.063608 -0.046397
3.63649 9.20398 13.86152 -0.024067 0.070076 0.075842
4.59099 7.91576 4.35308 0.064154 0.008323 -0.047687
4.23281 8.50859 11.33557 0.391681 0.269327 -0.519956
2.22236 9.13945 4.50719 -0.071065 0.020933 -0.059832
1.76087 8.47297 12.18302 0.011269 0.020925 -0.023119
2.64685 5.65476 8.40204 0.016853 0.021409 -0.053278
0.22681 6.28753 7.66557 0.010714 0.046903 -0.051826
9.03914 5.29651 15.89066 -0.080443 0.072065 -0.011621
5.38392 9.65427 2.45359 0.028697 -0.018804 -0.030630
5.55520 0.81078 10.34841 0.078744 -0.030942 0.232293
7.91224 1.92803 6.01403 -0.023350 0.065861 -0.031636
7.60227 1.96470 13.03945 0.020829 0.055856 -0.007277
6.28554 2.33641 2.54176 -0.006653 -0.006157 -0.034943
6.36658 3.19261 9.61539 0.060517 -0.048459 0.199401
8.51294 4.36385 6.64820 -0.004869 -0.108420 -0.090410
8.92729 4.19323 13.73478 -0.018528 0.020308 -0.041850
9.44878 3.23774 4.36018 0.094300 -0.016317 -0.079087
9.16950 3.21020 11.41731 1.079779 -0.312203 -1.706703
6.92645 3.97821 4.56292 -0.071782 0.021940 -0.053482
6.82921 4.26370 12.05635 -0.003363 -0.000218 0.005030
7.34095 0.97883 8.43504 -0.095885 0.032575 0.061252
6.48369 1.02353 15.30337 -0.060836 0.054551 -0.036728
4.89956 1.84076 7.92183 0.035590 0.016555 0.049054
3.81302 1.47489 15.53400 0.035284 0.012220 -0.009308
5.34721 4.79373 2.48188 0.014001 0.009414 -0.049243
5.67529 5.67096 10.26805 -0.193064 0.019960 -0.321398
7.99725 6.80777 5.89551 -0.017868 0.076272 -0.071369
8.02195 7.01128 13.76117 0.019122 0.006057 0.045022
6.32564 7.19929 2.52386 0.009678 0.001248 -0.032277
6.26555 8.12359 9.63228 -0.018453 0.109702 -0.068739
8.61515 9.23336 6.60173 0.007135 -0.074898 -0.063151
8.57719 9.53956 13.93359 0.082392 0.052001 -0.013210
9.54610 8.16156 4.28925 0.094899 -0.005102 -0.075411
9.07397 8.10290 11.39116 -0.991817 0.249008 2.054868
7.02883 8.89158 4.49465 -0.085993 0.052861 -0.078915
6.69858 8.85031 12.16762 0.110304 -0.007647 0.066563
7.51065 6.08997 8.43386 0.007480 -0.018313 -0.035882
6.49933 5.67124 15.58521 0.038256 0.061442 0.008408
5.01577 6.66898 7.83504 -0.038310 0.012513 -0.087944
3.91233 5.99666 15.74167 0.085904 0.074236 0.108845
5.41234 3.36008 16.38331 0.027419 0.093212 0.028158
5.26924 2.70921 13.73412 0.015312 -0.041706 0.045232
8.14643 7.65362 16.39754 -0.005000 -0.021115 0.007947
1.17446 3.59016 15.74969 0.010082 -0.014646 0.006936
1.52468 6.32391 14.58305 0.005771 -0.015879 -0.005170
7.20228 4.41086 17.88888 0.142777 -0.086141 0.080035
4.91500 5.60964 17.92774 -0.095134 0.068496 0.007400
0.95210 1.12076 2.52247 -0.000983 -0.003873 0.005177
1.89314 2.93082 1.70904 0.006735 -0.012026 0.018638
0.88183 5.99330 2.57623 -0.000573 -0.007737 0.010596
1.99364 7.70856 1.66965 0.001012 -0.009624 0.034221
5.71907 0.84666 2.54068 0.000992 -0.013036 -0.012491
6.66177 2.60193 1.68657 0.001584 -0.006207 0.023548
5.72170 5.71592 2.54705 0.005339 -0.006486 0.008058
6.71525 7.45201 1.67072 0.007691 -0.012503 0.030587
5.95867 2.26108 13.19147 -0.005136 0.050934 0.017502
0.78221 0.16180 14.49466 -0.042568 -0.029951 -0.026125
7.52217 8.39599 16.32721 0.036915 0.029762 0.030653
1.43257 2.64587 15.77983 0.040607 -0.008131 0.009155
1.05578 6.02071 15.38483 -0.034814 0.022973 -0.037201
7.91896 5.05869 17.96920 0.136837 0.005082 -0.005921
5.24649 5.56813 18.83937 0.045473 -0.051433 0.050215
3.59990 6.46976 16.52452 -0.059614 0.047465 0.046412
-----------------------------------------------------------------------------------
total drift: 0.025495 -0.036360 0.085915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5110006927 eV
energy without entropy= -846.6616321661 energy(sigma->0) = -846.56121118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.501 2.115
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 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.510 2.138
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.931 0.456 2.004
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.623 0.954 0.472 2.049
30 0.623 0.967 0.488 2.078
31 0.618 0.942 0.466 2.026
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 2.973 0.006 4.216
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 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.005 0.006 4.249
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 2.961 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 2.993 0.006 4.238
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 2.984 0.007 4.231
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 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
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 2.999 0.007 4.247
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 2.950 0.006 4.197
77 1.231 3.006 0.005 4.241
78 1.242 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 2.961 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 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 2.982 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 2.989 0.010 4.239
95 1.228 3.000 0.004 4.232
96 1.247 2.975 0.010 4.232
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.214
99 1.245 2.959 0.010 4.214
100 1.244 2.956 0.011 4.211
101 1.247 2.950 0.011 4.208
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 0.155 0.006 0.000 0.161
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.14 239.31 16.11 363.55
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1066.266
User time (sec): 858.566
System time (sec): 207.700
Elapsed time (sec): 1066.745
Maximum memory used (kb): 949188.
Average memory used (kb): N/A
Minor page faults: 316385
Major page faults: 0
Voluntary context switches: 25478