iterations/neb0_image08_iter82_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 2025.07.02 04:14:49
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 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 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 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.314 0.597 0.613- 39 1.62 94 1.63 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.538- 57 1.61 51 1.61 59 1.63 55 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 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.661 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.63 82 1.66 88 1.70 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 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.612 0.494 0.721- 95 1.64 92 1.66 100 1.66 101 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 0.187 0.552- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.351 0.441 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 0.149 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 0.233 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 0.369 0.687 0.559- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.871 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.545 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 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 0.431 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 0.106 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 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 0.824 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 0.881 0.980 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 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.63 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.584 0.666- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.672- 117 0.96 10 1.63
95 0.556 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.63
100 0.741 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.574 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 0.611 0.233 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.774 0.863 0.698- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.108 0.618 0.656- 99 0.98
115 0.815 0.520 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.369 0.662 0.705- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302514570 0.089236420 0.609128560
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341553880 0.349048100 0.537007430
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.313842760 0.596724460 0.613209520
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339321710 0.842456020 0.538484140
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809592670 0.124724820 0.617866410
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832712760 0.354316400 0.536196900
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813781590 0.660767940 0.654039620
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834536070 0.856743020 0.545559510
0.963591580 0.390390630 0.650796630
0.539650630 0.223496410 0.653145140
0.611673660 0.494365620 0.721241600
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304173150 0.187491880 0.552147980
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.350959310 0.440977150 0.594962840
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192674260 0.405674320 0.514222140
0.261885800 0.073200270 0.356510000
0.149479720 0.073538600 0.636851020
0.008559350 0.147641230 0.336342060
0.895927030 0.233240730 0.658472060
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368608570 0.687420200 0.558899580
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373074160 0.944179380 0.591991510
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180583710 0.870825380 0.519960130
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927419980 0.544501390 0.678209920
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779740650 0.202297180 0.556777420
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915777560 0.430843350 0.586178870
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700775450 0.437689960 0.514594840
0.753356380 0.100451130 0.360046030
0.664511960 0.105636310 0.653179370
0.502812360 0.188906410 0.338139770
0.390635680 0.152179400 0.662907670
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823585960 0.719973070 0.587474140
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880507500 0.979796930 0.594778530
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687785230 0.908395760 0.519427970
0.770772090 0.624976230 0.359995680
0.667407850 0.583718400 0.665772030
0.514737690 0.684396840 0.334435130
0.401782800 0.615936600 0.671623450
0.555749800 0.345176800 0.699280060
0.540132070 0.278252410 0.586424930
0.837187250 0.785984410 0.700031900
0.120588050 0.369092440 0.672372360
0.156009960 0.648886300 0.622302730
0.741404840 0.452952330 0.764041160
0.503940900 0.574357990 0.765213440
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
0.611173360 0.233340400 0.563229800
0.079424080 0.016334150 0.618660570
0.773622830 0.862657980 0.697639420
0.147835530 0.272305630 0.673692650
0.107644520 0.618312310 0.656496930
0.814787410 0.520015910 0.766568140
0.538782390 0.570950320 0.803987560
0.368507240 0.662194090 0.705173170
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
0.30251457 0.08923642 0.60912856
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34155388 0.34904810 0.53700743
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31384276 0.59672446 0.61320952
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33932171 0.84245602 0.53848414
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80959267 0.12472482 0.61786641
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83271276 0.35431640 0.53619690
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81378159 0.66076794 0.65403962
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83453607 0.85674302 0.54555951
0.96359158 0.39039063 0.65079663
0.53965063 0.22349641 0.65314514
0.61167366 0.49436562 0.72124160
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30417315 0.18749188 0.55214798
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35095931 0.44097715 0.59496284
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19267426 0.40567432 0.51422214
0.26188580 0.07320027 0.35651000
0.14947972 0.07353860 0.63685102
0.00855935 0.14764123 0.33634206
0.89592703 0.23324073 0.65847206
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36860857 0.68742020 0.55889958
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37307416 0.94417938 0.59199151
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18058371 0.87082538 0.51996013
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92741998 0.54450139 0.67820992
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77974065 0.20229718 0.55677742
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91577756 0.43084335 0.58617887
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70077545 0.43768996 0.51459484
0.75335638 0.10045113 0.36004603
0.66451196 0.10563631 0.65317937
0.50281236 0.18890641 0.33813977
0.39063568 0.15217940 0.66290767
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82358596 0.71997307 0.58747414
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88050750 0.97979693 0.59477853
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68778523 0.90839576 0.51942797
0.77077209 0.62497623 0.35999568
0.66740785 0.58371840 0.66577203
0.51473769 0.68439684 0.33443513
0.40178280 0.61593660 0.67162345
0.55574980 0.34517680 0.69928006
0.54013207 0.27825241 0.58642493
0.83718725 0.78598441 0.70003190
0.12058805 0.36909244 0.67237236
0.15600996 0.64888630 0.62230273
0.74140484 0.45295233 0.76404116
0.50394090 0.57435799 0.76521344
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
0.61117336 0.23334040 0.56322980
0.07942408 0.01633415 0.61866057
0.77362283 0.86265798 0.69763942
0.14783553 0.27230563 0.67369265
0.10764452 0.61831231 0.65649693
0.81478741 0.52001591 0.76656814
0.53878239 0.57095032 0.80398756
0.36850724 0.66219409 0.70517317
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94779877 0.86954823 14.27046898
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32821030 3.40123638 12.58083823
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.05818428 5.81467409 14.36607641
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30645933 8.20916104 12.61543412
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.88893005 1.21535856 14.47517654
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11421960 3.45257238 12.56184939
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92974822 6.43873425 15.32263092
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13198652 8.34837814 12.78119362
9.38954470 3.80409122 15.24665519
5.25852843 2.17782054 15.30167533
5.96034388 4.81725680 16.89701741
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96396051 1.82698088 12.93554619
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.41985982 4.29702246 13.93859903
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87747965 3.95302039 12.04703174
2.55189904 0.71328685 8.35220220
1.45657823 0.71658365 14.91994190
0.08340505 1.43866339 7.87971415
8.73019968 2.27277231 15.42647271
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59183986 6.69844240 13.09372051
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63535400 9.20038602 13.86898766
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.75966546 8.48560117 12.18145954
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03707706 5.30579578 15.88888498
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.59804241 1.97124846 13.04400323
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92362959 4.19827547 13.73281099
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82858023 4.26499103 12.05576324
7.34094564 0.97882796 8.43504318
6.47521718 1.02935401 15.30247726
4.89956454 1.84076451 7.92183033
3.80647907 1.48288477 15.53038876
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02528514 7.01564799 13.76315616
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57994684 9.54745482 13.93428107
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70199937 8.85169897 12.16899226
7.51064989 6.08996838 8.43386359
6.50343566 5.68793888 15.59749407
5.01576877 6.66898182 7.83503921
3.91510017 6.00188333 15.73457927
5.41540389 3.36351320 16.38250948
5.26321973 2.71138052 13.73857560
8.15782046 7.65888361 16.40012334
1.17504855 3.59655484 15.75212449
1.52021097 6.32295575 14.57910922
7.22448601 4.41371245 17.89971180
4.91056139 5.59672805 17.92717560
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
5.95546880 2.27374353 13.19516752
0.77393365 0.15916518 14.49378186
7.53842841 8.40601541 16.34407309
1.44055671 2.65343320 15.78305582
1.04892265 6.02503301 15.38020000
7.93954926 5.06720143 17.95891308
5.25006802 5.56352262 18.83556328
3.59085247 6.45263112 16.52057137
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236739E+04 (-0.2386346E+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 = 46079.51160063
-Hartree energ DENC = -76185.31762890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96880029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00779998
eigenvalues EBANDS = -1930.47619714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.73869130 eV
energy without entropy = 4236.74649128 energy(sigma->0) = 4236.74129130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666801E+04 (-0.4568214E+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 = 46079.51160063
-Hartree energ DENC = -76185.31762890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96880029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168692
eigenvalues EBANDS = -6597.29649168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.06211634 eV
energy without entropy = -430.07380326 energy(sigma->0) = -430.06601198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129535E+03 (-0.5108014E+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 = 46079.51160063
-Hartree energ DENC = -76185.31762890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96880029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17983152
eigenvalues EBANDS = -7110.41814807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01562812 eV
energy without entropy = -943.19545964 energy(sigma->0) = -943.07557196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217005E+02 (-0.1212527E+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 = 46079.51160063
-Hartree energ DENC = -76185.31762890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96880029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18395014
eigenvalues EBANDS = -7122.59231269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18567412 eV
energy without entropy = -955.36962426 energy(sigma->0) = -955.24699084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3988748E+00 (-0.3983414E+00)
number of electron 560.0000391 magnetization
augmentation part 51.8880286 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -76185.31762890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96880029
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18364365
eigenvalues EBANDS = -7122.99088100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58454893 eV
energy without entropy = -955.76819257 energy(sigma->0) = -955.64576347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079898E+03 (-0.4715477E+02)
number of electron 560.0000326 magnetization
augmentation part 42.2496106 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37611E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -77511.54199314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82223968
PAW double counting = 45892.51573311 -45495.88571223
entropy T*S EENTRO = 0.06472111
eigenvalues EBANDS = -5748.79852682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59476668 eV
energy without entropy = -847.65948779 energy(sigma->0) = -847.61634038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5940909E+00 (-0.1487709E+01)
number of electron 560.0000326 magnetization
augmentation part 41.5633087 magnetization
Broyden mixing:
rms(total) = 0.14793E+01 rms(broyden)= 0.14791E+01
rms(prec ) = 0.15089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.2862 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -77729.30531615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97649214
PAW double counting = 65485.34203748 -65088.39132736
entropy T*S EENTRO = 0.09475741
eigenvalues EBANDS = -5541.94609090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00067576 eV
energy without entropy = -847.09543317 energy(sigma->0) = -847.03226156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3269379E+00 (-0.1690460E+00)
number of electron 560.0000329 magnetization
augmentation part 41.7850056 magnetization
Broyden mixing:
rms(total) = 0.60195E+00 rms(broyden)= 0.60187E+00
rms(prec ) = 0.62144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
1.0775 1.0775 2.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -77842.35627401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.02736664
PAW double counting = 75893.43508428 -75496.50611050
entropy T*S EENTRO = 0.04228078
eigenvalues EBANDS = -5432.54485663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67373781 eV
energy without entropy = -846.71601859 energy(sigma->0) = -846.68783140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.8049528E-01 (-0.7546229E-01)
number of electron 560.0000326 magnetization
augmentation part 41.7040951 magnetization
Broyden mixing:
rms(total) = 0.15909E+00 rms(broyden)= 0.15874E+00
rms(prec ) = 0.17588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.4670 1.1222 1.1222 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -77964.43634171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20139382
PAW double counting = 82731.60442940 -82335.23904229
entropy T*S EENTRO = 0.07168479
eigenvalues EBANDS = -5315.02413816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59324254 eV
energy without entropy = -846.66492732 energy(sigma->0) = -846.61713746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.4814313E-01 (-0.1807774E-01)
number of electron 560.0000330 magnetization
augmentation part 41.6767067 magnetization
Broyden mixing:
rms(total) = 0.15114E+00 rms(broyden)= 0.15055E+00
rms(prec ) = 0.16746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.5037 1.1384 1.1384 0.6240 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -77988.77462090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11068664
PAW double counting = 83121.29440374 -82724.93944551
entropy T*S EENTRO = 0.12665723
eigenvalues EBANDS = -5291.59155223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54509940 eV
energy without entropy = -846.67175663 energy(sigma->0) = -846.58731848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.1707874E-01 (-0.1119404E-01)
number of electron 560.0000326 magnetization
augmentation part 41.6743843 magnetization
Broyden mixing:
rms(total) = 0.10012E+00 rms(broyden)= 0.99569E-01
rms(prec ) = 0.11401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.5522 1.2303 1.1041 0.7944 0.7944 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -77997.19763600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27671483
PAW double counting = 83095.76633469 -82699.38371838
entropy T*S EENTRO = 0.13386159
eigenvalues EBANDS = -5283.35234901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52802066 eV
energy without entropy = -846.66188225 energy(sigma->0) = -846.57264119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1440734E-02 (-0.1438480E-01)
number of electron 560.0000327 magnetization
augmentation part 41.6751197 magnetization
Broyden mixing:
rms(total) = 0.83311E-01 rms(broyden)= 0.82833E-01
rms(prec ) = 0.10349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.5484 1.6929 0.9524 0.9524 0.6449 0.4867 0.4867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78008.75131360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45435391
PAW double counting = 83031.57797472 -82635.16092687
entropy T*S EENTRO = 0.13517919
eigenvalues EBANDS = -5272.01061889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52657993 eV
energy without entropy = -846.66175911 energy(sigma->0) = -846.57163966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.9450380E-02 (-0.1049677E-01)
number of electron 560.0000327 magnetization
augmentation part 41.6748417 magnetization
Broyden mixing:
rms(total) = 0.71414E-01 rms(broyden)= 0.70693E-01
rms(prec ) = 0.90709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
2.5501 1.6870 0.9611 0.9611 0.8730 0.8730 0.4166 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78018.89345665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57552966
PAW double counting = 82750.08117847 -82353.60687194
entropy T*S EENTRO = 0.14199053
eigenvalues EBANDS = -5262.04427123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51712955 eV
energy without entropy = -846.65912008 energy(sigma->0) = -846.56445972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.5477543E-02 (-0.3993860E-02)
number of electron 560.0000327 magnetization
augmentation part 41.6717823 magnetization
Broyden mixing:
rms(total) = 0.40543E-01 rms(broyden)= 0.40230E-01
rms(prec ) = 0.50072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
2.5219 2.3445 1.0408 1.0408 0.7852 0.7852 0.4718 0.4297 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78028.35268784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63644657
PAW double counting = 82667.49668393 -82271.00227790
entropy T*S EENTRO = 0.14292425
eigenvalues EBANDS = -5252.66151263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51165200 eV
energy without entropy = -846.65457625 energy(sigma->0) = -846.55929342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3654638E-02 (-0.1585131E-02)
number of electron 560.0000327 magnetization
augmentation part 41.6728338 magnetization
Broyden mixing:
rms(total) = 0.24094E-01 rms(broyden)= 0.23960E-01
rms(prec ) = 0.34234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0857
2.5438 2.5438 1.0722 1.0722 0.8838 0.8838 0.6087 0.6087 0.3722 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78041.03204417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72727407
PAW double counting = 82451.50452761 -82054.95709170
entropy T*S EENTRO = 0.14594155
eigenvalues EBANDS = -5240.12537635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50799736 eV
energy without entropy = -846.65393892 energy(sigma->0) = -846.55664455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1629533E-03 (-0.6160390E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6736922 magnetization
Broyden mixing:
rms(total) = 0.17547E-01 rms(broyden)= 0.17491E-01
rms(prec ) = 0.24635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.6143 2.6143 1.1466 1.1466 0.9072 0.9072 0.8626 0.5078 0.5078 0.3774
0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78051.57382445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76775761
PAW double counting = 82392.24341131 -81995.67319890
entropy T*S EENTRO = 0.14741806
eigenvalues EBANDS = -5229.64816966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50783441 eV
energy without entropy = -846.65525247 energy(sigma->0) = -846.55697376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.1251112E-02 (-0.4215394E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6746690 magnetization
Broyden mixing:
rms(total) = 0.17721E-01 rms(broyden)= 0.17649E-01
rms(prec ) = 0.22930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.7052 2.6475 1.1456 1.1456 1.1459 1.1459 0.7103 0.7103 0.5035 0.5035
0.3652 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78059.34740482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79978990
PAW double counting = 82389.05479889 -81992.47423226
entropy T*S EENTRO = 0.14768913
eigenvalues EBANDS = -5221.91849799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50908552 eV
energy without entropy = -846.65677466 energy(sigma->0) = -846.55831523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.1860986E-02 (-0.4177716E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6733185 magnetization
Broyden mixing:
rms(total) = 0.12477E-01 rms(broyden)= 0.12380E-01
rms(prec ) = 0.16807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
3.0130 2.5659 1.2317 1.2317 1.2281 1.2281 0.7029 0.7029 0.5926 0.5926
0.4714 0.2721 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78066.78020057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82863077
PAW double counting = 82402.87165342 -82006.28842724
entropy T*S EENTRO = 0.14929126
eigenvalues EBANDS = -5214.52066577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51094651 eV
energy without entropy = -846.66023777 energy(sigma->0) = -846.56071026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2527182E-02 (-0.1418809E-03)
number of electron 560.0000327 magnetization
augmentation part 41.6728077 magnetization
Broyden mixing:
rms(total) = 0.67801E-02 rms(broyden)= 0.67439E-02
rms(prec ) = 0.98926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
3.5888 2.5883 2.2465 1.0297 1.0283 1.0283 0.9720 0.9720 0.6367 0.6367
0.4705 0.4705 0.2719 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78073.30162949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85546527
PAW double counting = 82420.73541647 -82024.14963387
entropy T*S EENTRO = 0.14930086
eigenvalues EBANDS = -5208.03116454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51347369 eV
energy without entropy = -846.66277455 energy(sigma->0) = -846.56324064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3463917E-02 (-0.9277386E-04)
number of electron 560.0000327 magnetization
augmentation part 41.6723375 magnetization
Broyden mixing:
rms(total) = 0.61459E-02 rms(broyden)= 0.60859E-02
rms(prec ) = 0.81504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
4.2667 2.5887 2.3721 1.1457 1.1457 1.0398 1.0398 0.8151 0.6850 0.6850
0.5404 0.5404 0.4399 0.2719 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78080.37843647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87229031
PAW double counting = 82449.04522090 -82052.46055757
entropy T*S EENTRO = 0.15005131
eigenvalues EBANDS = -5200.97427770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51693761 eV
energy without entropy = -846.66698892 energy(sigma->0) = -846.56695471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1771296E-02 (-0.4450819E-04)
number of electron 560.0000327 magnetization
augmentation part 41.6721819 magnetization
Broyden mixing:
rms(total) = 0.47772E-02 rms(broyden)= 0.47709E-02
rms(prec ) = 0.60989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
4.9959 2.6247 2.2214 1.5458 1.1014 1.1014 0.9751 0.9751 0.7343 0.7343
0.5754 0.5754 0.4633 0.4633 0.2719 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78083.56360681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87925061
PAW double counting = 82455.18849082 -82058.60512640
entropy T*S EENTRO = 0.15032211
eigenvalues EBANDS = -5197.79681084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51870891 eV
energy without entropy = -846.66903101 energy(sigma->0) = -846.56881627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1264945E-02 (-0.1637259E-04)
number of electron 560.0000327 magnetization
augmentation part 41.6718989 magnetization
Broyden mixing:
rms(total) = 0.24327E-02 rms(broyden)= 0.23884E-02
rms(prec ) = 0.31284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
5.6698 2.6497 2.3387 1.5886 1.0821 1.0821 1.0252 1.0252 0.7301 0.7301
0.6853 0.6046 0.6046 0.4731 0.4731 0.2719 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78085.42107330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88148597
PAW double counting = 82452.77767460 -82056.19583275
entropy T*S EENTRO = 0.15046314
eigenvalues EBANDS = -5195.94146312
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51997385 eV
energy without entropy = -846.67043699 energy(sigma->0) = -846.57012823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.6037344E-03 (-0.6134592E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6718638 magnetization
Broyden mixing:
rms(total) = 0.17027E-02 rms(broyden)= 0.17003E-02
rms(prec ) = 0.20990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
6.1027 2.7981 2.5127 1.4879 1.4879 1.1697 1.0857 0.8550 0.8550 0.7238
0.7238 0.7246 0.5914 0.5914 0.4630 0.4630 0.2719 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78086.06882937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87949409
PAW double counting = 82456.63242286 -82060.05176497
entropy T*S EENTRO = 0.15020877
eigenvalues EBANDS = -5195.29088058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52057758 eV
energy without entropy = -846.67078635 energy(sigma->0) = -846.57064717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) :-0.5193818E-03 (-0.5694394E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6721816 magnetization
Broyden mixing:
rms(total) = 0.16388E-02 rms(broyden)= 0.16282E-02
rms(prec ) = 0.19395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
6.8788 3.0455 2.5645 2.1669 1.2043 1.0994 1.0994 1.0279 1.0279 0.7672
0.7672 0.6809 0.6809 0.5955 0.5955 0.2719 0.4679 0.4679 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78086.52758399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87615641
PAW double counting = 82461.19811279 -82064.61860872
entropy T*S EENTRO = 0.15013290
eigenvalues EBANDS = -5194.82807797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52109697 eV
energy without entropy = -846.67122986 energy(sigma->0) = -846.57114127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2684740E-03 (-0.2400078E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6720692 magnetization
Broyden mixing:
rms(total) = 0.81363E-03 rms(broyden)= 0.80606E-03
rms(prec ) = 0.99946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
7.3246 3.1049 2.5362 2.2682 1.2267 1.2267 1.0486 1.0486 1.0413 0.9273
0.9273 0.7581 0.7581 0.6224 0.6224 0.5876 0.2719 0.4687 0.4687 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78086.75583299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87667428
PAW double counting = 82459.34272141 -82062.76380268
entropy T*S EENTRO = 0.15005146
eigenvalues EBANDS = -5194.59994853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52136544 eV
energy without entropy = -846.67141690 energy(sigma->0) = -846.57138259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1095726E-03 (-0.1223275E-05)
number of electron 560.0000327 magnetization
augmentation part 41.6720152 magnetization
Broyden mixing:
rms(total) = 0.49890E-03 rms(broyden)= 0.49601E-03
rms(prec ) = 0.60129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
7.3741 3.2782 2.4975 2.0935 2.0935 1.0098 1.0098 1.0885 1.0885 0.8901
0.8901 0.7477 0.7477 0.6391 0.6391 0.6795 0.6517 0.2719 0.4680 0.4680
0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78086.86717404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87707212
PAW double counting = 82458.13343966 -82061.55417922
entropy T*S EENTRO = 0.15006944
eigenvalues EBANDS = -5194.48947459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52147501 eV
energy without entropy = -846.67154445 energy(sigma->0) = -846.57149816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6119748E-04 (-0.3598123E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6720117 magnetization
Broyden mixing:
rms(total) = 0.27053E-03 rms(broyden)= 0.27006E-03
rms(prec ) = 0.33775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
7.7184 3.7984 2.6095 2.4913 2.1131 1.0307 1.0307 1.1033 1.0417 1.0417
0.9313 0.9313 0.7724 0.7724 0.8419 0.6302 0.6302 0.6038 0.2719 0.4683
0.4683 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78086.84099502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87677223
PAW double counting = 82457.55815675 -82060.97868467
entropy T*S EENTRO = 0.14999838
eigenvalues EBANDS = -5194.51555550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52153621 eV
energy without entropy = -846.67153459 energy(sigma->0) = -846.57153567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3382740E-04 (-0.2912193E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6720176 magnetization
Broyden mixing:
rms(total) = 0.14335E-03 rms(broyden)= 0.14280E-03
rms(prec ) = 0.17280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
7.8002 4.1089 2.6168 2.6168 1.7714 1.7714 0.9938 0.9938 1.1223 1.1223
0.9764 0.9764 0.7733 0.7733 0.7926 0.7926 0.6295 0.6295 0.5980 0.2719
0.4683 0.4683 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78086.86423842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87692449
PAW double counting = 82456.83832080 -82060.25857565
entropy T*S EENTRO = 0.14995756
eigenvalues EBANDS = -5194.49273043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52157004 eV
energy without entropy = -846.67152759 energy(sigma->0) = -846.57155589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7772884E-05 (-0.1316820E-06)
number of electron 560.0000327 magnetization
augmentation part 41.6720176 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46079.51160063
-Hartree energ DENC = -78086.87146960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87692627
PAW double counting = 82456.69609867 -82060.11626534
entropy T*S EENTRO = 0.14993808
eigenvalues EBANDS = -5194.48557751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52157781 eV
energy without entropy = -846.67151589 energy(sigma->0) = -846.57155717
--------------------------------------------------------------------------------------------------------
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 -90.0958 2 -90.1179 3 -90.1515 4 -89.9219 5 -89.9598
6 -90.1101 7 -90.2634 8 -90.0551 9 -90.0705 10 -89.6268
11 -89.9218 12 -90.2152 13 -90.1079 14 -90.0455 15 -90.2298
16 -90.0791 17 -90.9912 18 -89.9255 19 -90.1928 20 -90.0774
21 -90.2628 22 -90.0187 23 -90.0019 24 -90.5198 25 -89.9268
26 -90.3537 27 -90.0899 28 -91.1099 29 -90.6361 30 -90.4602
31 -90.1872 32 -75.4758 33 -76.0723 34 -75.9921 35 -76.0205
36 -76.4684 37 -75.9563 38 -75.9852 39 -75.6579 40 -75.9906
41 -76.1289 42 -76.0110 43 -75.7211 44 -75.9797 45 -76.2070
46 -75.9566 47 -76.4943 48 -75.4584 49 -75.9433 50 -75.9460
51 -75.8433 52 -76.4555 53 -76.0831 54 -76.0036 55 -76.1365
56 -75.9976 57 -76.1187 58 -76.0072 59 -76.1735 60 -75.9447
61 -75.9143 62 -76.3396 63 -75.4644 64 -76.2754 65 -75.9529
66 -76.7215 67 -76.5005 68 -76.2114 69 -75.9503 70 -76.3851
71 -76.0093 72 -76.2122 73 -76.0030 74 -76.3461 75 -76.0232
76 -76.5423 77 -76.0722 78 -76.2039 79 -75.4621 80 -75.8810
81 -75.9334 82 -76.3965 83 -76.5061 84 -76.0015 85 -75.9847
86 -76.7073 87 -76.0199 88 -76.3233 89 -76.0160 90 -76.2725
91 -75.9524 92 -75.9644 93 -75.9671 94 -75.7556 95 -76.2794
96 -76.3058 97 -76.1487 98 -76.1685 99 -75.7327 100 -75.7178
101 -75.9892 102 -38.9548 103 -40.6978 104 -38.9682 105 -40.6776
106 -38.9368 107 -40.7235 108 -38.9549 109 -40.7311 110 -40.2710
111 -40.1745 112 -40.4317 113 -40.0364 114 -39.8470 115 -40.0566
116 -40.2709 117 -40.0528
E-fermi : -2.3074 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2092 2.00000
2 -21.6896 2.00000
3 -21.6415 2.00000
4 -21.5335 2.00000
5 -21.4956 2.00000
6 -21.3859 2.00000
7 -21.3736 2.00000
8 -21.3478 2.00000
9 -21.3153 2.00000
10 -21.2819 2.00000
11 -21.2731 2.00000
12 -21.2560 2.00000
13 -21.1778 2.00000
14 -21.1085 2.00000
15 -21.0138 2.00000
16 -20.9665 2.00000
17 -20.9330 2.00000
18 -20.9170 2.00000
19 -20.8257 2.00000
20 -20.8190 2.00000
21 -20.7757 2.00000
22 -20.7686 2.00000
23 -20.7498 2.00000
24 -20.6968 2.00000
25 -20.5949 2.00000
26 -20.5258 2.00000
27 -20.4502 2.00000
28 -20.4092 2.00000
29 -20.3492 2.00000
30 -20.3306 2.00000
31 -20.3100 2.00000
32 -20.2809 2.00000
33 -20.2421 2.00000
34 -20.1911 2.00000
35 -20.1746 2.00000
36 -20.1183 2.00000
37 -20.1111 2.00000
38 -20.0719 2.00000
39 -20.0561 2.00000
40 -20.0381 2.00000
41 -19.9891 2.00000
42 -19.9457 2.00000
43 -19.9400 2.00000
44 -19.9139 2.00000
45 -19.8922 2.00000
46 -19.8439 2.00000
47 -19.8311 2.00000
48 -19.8053 2.00000
49 -19.7719 2.00000
50 -19.7515 2.00000
51 -19.7387 2.00000
52 -19.7333 2.00000
53 -19.7099 2.00000
54 -19.6895 2.00000
55 -19.6723 2.00000
56 -19.6690 2.00000
57 -19.6682 2.00000
58 -19.6599 2.00000
59 -19.6401 2.00000
60 -19.6391 2.00000
61 -19.6332 2.00000
62 -19.6218 2.00000
63 -19.6186 2.00000
64 -19.6029 2.00000
65 -19.5871 2.00000
66 -19.5713 2.00000
67 -19.5613 2.00000
68 -19.5529 2.00000
69 -19.5467 2.00000
70 -19.4072 2.00000
71 -11.5372 2.00000
72 -11.1079 2.00000
73 -11.0219 2.00000
74 -10.7736 2.00000
75 -10.7677 2.00000
76 -10.7240 2.00000
77 -10.7036 2.00000
78 -10.6683 2.00000
79 -10.6276 2.00000
80 -10.5090 2.00000
81 -10.3388 2.00000
82 -9.9676 2.00000
83 -9.9519 2.00000
84 -9.8952 2.00000
85 -9.7784 2.00000
86 -9.7742 2.00000
87 -9.7484 2.00000
88 -9.6998 2.00000
89 -9.6870 2.00000
90 -9.5927 2.00000
91 -9.5614 2.00000
92 -9.2619 2.00000
93 -9.0130 2.00000
94 -8.9008 2.00000
95 -8.8689 2.00000
96 -8.7974 2.00000
97 -8.7438 2.00000
98 -8.7264 2.00000
99 -8.6375 2.00000
100 -8.6064 2.00000
101 -8.5633 2.00000
102 -8.5103 2.00000
103 -8.4284 2.00000
104 -8.3265 2.00000
105 -8.2963 2.00000
106 -8.2413 2.00000
107 -8.1523 2.00000
108 -8.1101 2.00000
109 -8.0244 2.00000
110 -8.0167 2.00000
111 -8.0075 2.00000
112 -7.9875 2.00000
113 -7.9078 2.00000
114 -7.8840 2.00000
115 -7.8784 2.00000
116 -7.8393 2.00000
117 -7.8202 2.00000
118 -7.8032 2.00000
119 -7.7557 2.00000
120 -7.7245 2.00000
121 -7.6969 2.00000
122 -7.6574 2.00000
123 -7.6555 2.00000
124 -7.6110 2.00000
125 -7.5658 2.00000
126 -7.5404 2.00000
127 -7.5160 2.00000
128 -7.4805 2.00000
129 -7.4637 2.00000
130 -7.4385 2.00000
131 -7.4050 2.00000
132 -7.3872 2.00000
133 -7.3459 2.00000
134 -7.3390 2.00000
135 -7.3327 2.00000
136 -7.2434 2.00000
137 -7.2067 2.00000
138 -7.1839 2.00000
139 -6.9817 2.00000
140 -6.9107 2.00000
141 -6.7264 2.00000
142 -6.3752 2.00000
143 -6.0480 2.00000
144 -5.8271 2.00000
145 -5.7388 2.00000
146 -5.6680 2.00000
147 -5.6610 2.00000
148 -5.5797 2.00000
149 -5.5058 2.00000
150 -5.4802 2.00000
151 -5.4330 2.00000
152 -5.4134 2.00000
153 -5.3846 2.00000
154 -5.3501 2.00000
155 -5.3339 2.00000
156 -5.2864 2.00000
157 -5.2791 2.00000
158 -5.2736 2.00000
159 -5.2450 2.00000
160 -5.2158 2.00000
161 -5.2095 2.00000
162 -5.1614 2.00000
163 -5.1384 2.00000
164 -5.1281 2.00000
165 -5.1076 2.00000
166 -5.0961 2.00000
167 -5.0428 2.00000
168 -4.9976 2.00000
169 -4.9617 2.00000
170 -4.9303 2.00000
171 -4.9196 2.00000
172 -4.9056 2.00000
173 -4.8860 2.00000
174 -4.8375 2.00000
175 -4.8273 2.00000
176 -4.8180 2.00000
177 -4.7889 2.00000
178 -4.7628 2.00000
179 -4.7133 2.00000
180 -4.6998 2.00000
181 -4.6743 2.00000
182 -4.6487 2.00000
183 -4.6415 2.00000
184 -4.6217 2.00000
185 -4.5863 2.00000
186 -4.5651 2.00000
187 -4.5497 2.00000
188 -4.5402 2.00000
189 -4.5356 2.00000
190 -4.5170 2.00000
191 -4.4984 2.00000
192 -4.4484 2.00000
193 -4.4308 2.00000
194 -4.4196 2.00000
195 -4.4020 2.00000
196 -4.3921 2.00000
197 -4.3468 2.00000
198 -4.3352 2.00000
199 -4.3267 2.00000
200 -4.2736 2.00000
201 -4.2478 2.00000
202 -4.2156 2.00000
203 -4.1890 2.00000
204 -4.1640 2.00000
205 -4.1458 2.00000
206 -4.1338 2.00000
207 -4.1146 2.00000
208 -4.0810 2.00000
209 -4.0721 2.00000
210 -4.0561 2.00000
211 -4.0483 2.00000
212 -4.0207 2.00000
213 -3.9814 2.00000
214 -3.9154 2.00000
215 -3.8888 2.00000
216 -3.8713 2.00000
217 -3.8515 2.00000
218 -3.8082 2.00000
219 -3.7908 2.00000
220 -3.7734 2.00000
221 -3.7607 2.00000
222 -3.7412 2.00000
223 -3.7185 2.00000
224 -3.6819 2.00000
225 -3.6626 2.00000
226 -3.6311 2.00000
227 -3.6219 2.00000
228 -3.6022 2.00000
229 -3.5823 2.00000
230 -3.5736 2.00000
231 -3.5604 2.00000
232 -3.5523 2.00000
233 -3.5420 2.00000
234 -3.4925 2.00000
235 -3.4852 2.00000
236 -3.4273 2.00000
237 -3.4191 2.00000
238 -3.4069 2.00000
239 -3.3914 2.00000
240 -3.3688 2.00000
241 -3.3637 2.00000
242 -3.3245 2.00000
243 -3.2981 2.00000
244 -3.2824 2.00000
245 -3.2592 2.00000
246 -3.2149 2.00000
247 -3.1921 2.00000
248 -3.1702 2.00000
249 -3.1610 2.00000
250 -3.1524 2.00000
251 -3.1265 2.00000
252 -3.1073 2.00000
253 -3.0822 2.00000
254 -3.0566 2.00000
255 -3.0327 2.00000
256 -3.0090 2.00001
257 -2.9971 2.00001
258 -2.9646 2.00003
259 -2.9620 2.00004
260 -2.9445 2.00006
261 -2.9406 2.00007
262 -2.9028 2.00021
263 -2.8839 2.00035
264 -2.8587 2.00068
265 -2.8539 2.00077
266 -2.7963 2.00296
267 -2.7528 2.00718
268 -2.7203 2.01291
269 -2.7023 2.01734
270 -2.6634 2.03042
271 -2.6541 2.03420
272 -2.5897 2.06270
273 -2.5503 2.07088
274 -2.5389 2.06940
275 -2.5038 2.04638
276 -2.4923 2.03079
277 -2.4601 1.96031
278 -2.4372 1.88167
279 -2.4102 1.75526
280 -2.3976 1.68420
281 2.6736 -0.00000
282 3.1129 0.00000
283 3.6595 0.00000
284 4.0468 0.00000
285 4.3715 0.00000
286 4.3940 0.00000
287 4.4845 0.00000
288 4.5778 0.00000
289 4.6544 0.00000
290 4.8533 0.00000
291 4.9645 0.00000
292 5.0727 0.00000
293 5.1080 0.00000
294 5.2885 0.00000
295 5.2976 0.00000
296 5.3747 0.00000
297 5.3967 0.00000
298 5.4479 0.00000
299 5.5235 0.00000
300 5.5457 0.00000
301 5.5868 0.00000
302 5.7233 0.00000
303 5.7778 0.00000
304 5.8332 0.00000
305 5.8634 0.00000
306 5.9474 0.00000
307 6.0258 0.00000
308 6.1112 0.00000
309 6.1477 0.00000
310 6.2286 0.00000
311 6.2542 0.00000
312 6.2782 0.00000
313 6.3364 0.00000
314 6.3774 0.00000
315 6.4207 0.00000
316 6.4442 0.00000
317 6.4750 0.00000
318 6.4989 0.00000
319 6.5596 0.00000
320 6.5611 0.00000
321 6.6130 0.00000
322 6.6276 0.00000
323 6.6468 0.00000
324 6.7005 0.00000
325 6.7032 0.00000
326 6.7697 0.00000
327 6.7927 0.00000
328 6.8051 0.00000
329 6.8587 0.00000
330 6.8874 0.00000
331 6.9202 0.00000
332 6.9353 0.00000
333 6.9477 0.00000
334 7.0006 0.00000
335 7.0268 0.00000
336 7.0547 0.00000
337 7.0922 0.00000
338 7.1084 0.00000
339 7.1282 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1898 2.00000
2 -21.7374 2.00000
3 -21.5982 2.00000
4 -21.5328 2.00000
5 -21.4629 2.00000
6 -21.4438 2.00000
7 -21.4087 2.00000
8 -21.3365 2.00000
9 -21.2841 2.00000
10 -21.2582 2.00000
11 -21.2333 2.00000
12 -21.1957 2.00000
13 -21.1603 2.00000
14 -21.1402 2.00000
15 -21.1275 2.00000
16 -21.0942 2.00000
17 -21.0382 2.00000
18 -20.9864 2.00000
19 -20.8037 2.00000
20 -20.7728 2.00000
21 -20.7397 2.00000
22 -20.7385 2.00000
23 -20.6654 2.00000
24 -20.6251 2.00000
25 -20.5075 2.00000
26 -20.4870 2.00000
27 -20.4615 2.00000
28 -20.4327 2.00000
29 -20.4156 2.00000
30 -20.3765 2.00000
31 -20.2745 2.00000
32 -20.2398 2.00000
33 -20.1921 2.00000
34 -20.1769 2.00000
35 -20.1543 2.00000
36 -20.1518 2.00000
37 -20.1301 2.00000
38 -20.0689 2.00000
39 -20.0360 2.00000
40 -20.0166 2.00000
41 -19.9787 2.00000
42 -19.9495 2.00000
43 -19.9194 2.00000
44 -19.8996 2.00000
45 -19.8784 2.00000
46 -19.8635 2.00000
47 -19.8404 2.00000
48 -19.7886 2.00000
49 -19.7879 2.00000
50 -19.7705 2.00000
51 -19.7570 2.00000
52 -19.7271 2.00000
53 -19.7169 2.00000
54 -19.7081 2.00000
55 -19.6882 2.00000
56 -19.6768 2.00000
57 -19.6683 2.00000
58 -19.6611 2.00000
59 -19.6514 2.00000
60 -19.6444 2.00000
61 -19.6407 2.00000
62 -19.6324 2.00000
63 -19.6275 2.00000
64 -19.6142 2.00000
65 -19.6020 2.00000
66 -19.5726 2.00000
67 -19.5657 2.00000
68 -19.5505 2.00000
69 -19.5472 2.00000
70 -19.4043 2.00000
71 -11.3109 2.00000
72 -11.2129 2.00000
73 -11.0119 2.00000
74 -10.9141 2.00000
75 -10.8549 2.00000
76 -10.7071 2.00000
77 -10.5243 2.00000
78 -10.5027 2.00000
79 -10.4577 2.00000
80 -10.4251 2.00000
81 -10.3792 2.00000
82 -10.3394 2.00000
83 -10.3266 2.00000
84 -10.1867 2.00000
85 -9.8533 2.00000
86 -9.8067 2.00000
87 -9.7897 2.00000
88 -9.6723 2.00000
89 -9.3403 2.00000
90 -9.1605 2.00000
91 -9.1303 2.00000
92 -9.0738 2.00000
93 -9.0666 2.00000
94 -9.0416 2.00000
95 -9.0054 2.00000
96 -8.9260 2.00000
97 -8.8912 2.00000
98 -8.7902 2.00000
99 -8.7330 2.00000
100 -8.6889 2.00000
101 -8.6155 2.00000
102 -8.5300 2.00000
103 -8.3724 2.00000
104 -8.3441 2.00000
105 -8.2784 2.00000
106 -8.2043 2.00000
107 -8.1446 2.00000
108 -8.0727 2.00000
109 -8.0432 2.00000
110 -8.0141 2.00000
111 -8.0127 2.00000
112 -8.0020 2.00000
113 -7.9373 2.00000
114 -7.8666 2.00000
115 -7.8411 2.00000
116 -7.8225 2.00000
117 -7.8148 2.00000
118 -7.7782 2.00000
119 -7.7490 2.00000
120 -7.7115 2.00000
121 -7.6771 2.00000
122 -7.6105 2.00000
123 -7.6032 2.00000
124 -7.5753 2.00000
125 -7.5607 2.00000
126 -7.5397 2.00000
127 -7.5121 2.00000
128 -7.5028 2.00000
129 -7.4817 2.00000
130 -7.4493 2.00000
131 -7.4114 2.00000
132 -7.4011 2.00000
133 -7.3692 2.00000
134 -7.3400 2.00000
135 -7.3389 2.00000
136 -7.2820 2.00000
137 -7.2580 2.00000
138 -7.2428 2.00000
139 -6.9485 2.00000
140 -6.8980 2.00000
141 -6.7129 2.00000
142 -6.4211 2.00000
143 -5.9708 2.00000
144 -5.8617 2.00000
145 -5.7123 2.00000
146 -5.6935 2.00000
147 -5.6857 2.00000
148 -5.5852 2.00000
149 -5.5544 2.00000
150 -5.4649 2.00000
151 -5.4541 2.00000
152 -5.4150 2.00000
153 -5.3919 2.00000
154 -5.3611 2.00000
155 -5.3214 2.00000
156 -5.2789 2.00000
157 -5.2279 2.00000
158 -5.2188 2.00000
159 -5.2015 2.00000
160 -5.1841 2.00000
161 -5.1673 2.00000
162 -5.1328 2.00000
163 -5.1263 2.00000
164 -5.0892 2.00000
165 -5.0701 2.00000
166 -5.0658 2.00000
167 -5.0465 2.00000
168 -5.0190 2.00000
169 -4.9770 2.00000
170 -4.9653 2.00000
171 -4.9448 2.00000
172 -4.9318 2.00000
173 -4.9230 2.00000
174 -4.9005 2.00000
175 -4.8790 2.00000
176 -4.8494 2.00000
177 -4.8295 2.00000
178 -4.7632 2.00000
179 -4.7482 2.00000
180 -4.7196 2.00000
181 -4.7015 2.00000
182 -4.6669 2.00000
183 -4.6263 2.00000
184 -4.6066 2.00000
185 -4.5929 2.00000
186 -4.5619 2.00000
187 -4.5548 2.00000
188 -4.5335 2.00000
189 -4.5081 2.00000
190 -4.4709 2.00000
191 -4.4639 2.00000
192 -4.4418 2.00000
193 -4.4255 2.00000
194 -4.4099 2.00000
195 -4.3935 2.00000
196 -4.3690 2.00000
197 -4.3301 2.00000
198 -4.2883 2.00000
199 -4.2797 2.00000
200 -4.2692 2.00000
201 -4.2535 2.00000
202 -4.2132 2.00000
203 -4.1784 2.00000
204 -4.1367 2.00000
205 -4.1159 2.00000
206 -4.0979 2.00000
207 -4.0889 2.00000
208 -4.0490 2.00000
209 -4.0434 2.00000
210 -4.0171 2.00000
211 -4.0001 2.00000
212 -3.9733 2.00000
213 -3.9629 2.00000
214 -3.9546 2.00000
215 -3.9331 2.00000
216 -3.9116 2.00000
217 -3.8846 2.00000
218 -3.8454 2.00000
219 -3.8044 2.00000
220 -3.7958 2.00000
221 -3.7776 2.00000
222 -3.7601 2.00000
223 -3.7389 2.00000
224 -3.7184 2.00000
225 -3.6996 2.00000
226 -3.6901 2.00000
227 -3.6669 2.00000
228 -3.6299 2.00000
229 -3.6157 2.00000
230 -3.6007 2.00000
231 -3.5871 2.00000
232 -3.5712 2.00000
233 -3.5555 2.00000
234 -3.5097 2.00000
235 -3.4955 2.00000
236 -3.4580 2.00000
237 -3.4419 2.00000
238 -3.4252 2.00000
239 -3.3979 2.00000
240 -3.3844 2.00000
241 -3.3298 2.00000
242 -3.2818 2.00000
243 -3.2586 2.00000
244 -3.2506 2.00000
245 -3.2377 2.00000
246 -3.2143 2.00000
247 -3.1748 2.00000
248 -3.1638 2.00000
249 -3.1526 2.00000
250 -3.1378 2.00000
251 -3.1062 2.00000
252 -3.0736 2.00000
253 -3.0652 2.00000
254 -3.0485 2.00000
255 -3.0190 2.00001
256 -3.0034 2.00001
257 -2.9737 2.00003
258 -2.9721 2.00003
259 -2.9488 2.00006
260 -2.9257 2.00011
261 -2.9248 2.00011
262 -2.8997 2.00023
263 -2.8714 2.00049
264 -2.8397 2.00109
265 -2.8178 2.00183
266 -2.7881 2.00352
267 -2.7673 2.00541
268 -2.7266 2.01159
269 -2.7151 2.01410
270 -2.6928 2.02008
271 -2.6088 2.05467
272 -2.5956 2.06034
273 -2.5873 2.06359
274 -2.5537 2.07090
275 -2.5238 2.06336
276 -2.4923 2.03085
277 -2.4903 2.02774
278 -2.4548 1.94429
279 -2.4484 1.92320
280 -2.4168 1.78953
281 2.9359 -0.00000
282 3.5300 0.00000
283 3.6148 0.00000
284 3.7984 0.00000
285 4.0501 0.00000
286 4.2200 0.00000
287 4.4529 0.00000
288 4.6585 0.00000
289 4.7095 0.00000
290 4.7285 0.00000
291 4.7972 0.00000
292 4.8731 0.00000
293 5.0476 0.00000
294 5.1301 0.00000
295 5.1961 0.00000
296 5.3329 0.00000
297 5.4700 0.00000
298 5.5801 0.00000
299 5.6369 0.00000
300 5.6490 0.00000
301 5.7779 0.00000
302 5.7937 0.00000
303 5.8253 0.00000
304 5.9001 0.00000
305 5.9562 0.00000
306 5.9762 0.00000
307 6.0321 0.00000
308 6.1093 0.00000
309 6.1684 0.00000
310 6.2139 0.00000
311 6.2175 0.00000
312 6.2480 0.00000
313 6.2875 0.00000
314 6.3399 0.00000
315 6.4178 0.00000
316 6.4506 0.00000
317 6.4846 0.00000
318 6.5394 0.00000
319 6.5879 0.00000
320 6.6184 0.00000
321 6.6550 0.00000
322 6.6829 0.00000
323 6.7105 0.00000
324 6.7379 0.00000
325 6.7700 0.00000
326 6.8239 0.00000
327 6.8331 0.00000
328 6.8535 0.00000
329 6.8701 0.00000
330 6.9055 0.00000
331 6.9214 0.00000
332 6.9437 0.00000
333 6.9705 0.00000
334 6.9836 0.00000
335 7.0164 0.00000
336 7.0366 0.00000
337 7.0589 0.00000
338 7.1062 0.00000
339 7.1211 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1979 2.00000
2 -21.6749 2.00000
3 -21.5933 2.00000
4 -21.5488 2.00000
5 -21.4981 2.00000
6 -21.4581 2.00000
7 -21.4372 2.00000
8 -21.3098 2.00000
9 -21.2503 2.00000
10 -21.2319 2.00000
11 -21.2206 2.00000
12 -21.2164 2.00000
13 -21.1952 2.00000
14 -21.1293 2.00000
15 -21.1253 2.00000
16 -21.1119 2.00000
17 -21.1100 2.00000
18 -20.9161 2.00000
19 -20.8389 2.00000
20 -20.8011 2.00000
21 -20.7620 2.00000
22 -20.6919 2.00000
23 -20.6481 2.00000
24 -20.5661 2.00000
25 -20.5253 2.00000
26 -20.4958 2.00000
27 -20.4597 2.00000
28 -20.4263 2.00000
29 -20.4053 2.00000
30 -20.3952 2.00000
31 -20.3047 2.00000
32 -20.2291 2.00000
33 -20.1987 2.00000
34 -20.1970 2.00000
35 -20.1941 2.00000
36 -20.1778 2.00000
37 -20.1012 2.00000
38 -20.0408 2.00000
39 -20.0343 2.00000
40 -19.9989 2.00000
41 -19.9704 2.00000
42 -19.9318 2.00000
43 -19.9216 2.00000
44 -19.8989 2.00000
45 -19.8733 2.00000
46 -19.8548 2.00000
47 -19.8124 2.00000
48 -19.8021 2.00000
49 -19.7720 2.00000
50 -19.7544 2.00000
51 -19.7364 2.00000
52 -19.7303 2.00000
53 -19.7166 2.00000
54 -19.7057 2.00000
55 -19.6820 2.00000
56 -19.6749 2.00000
57 -19.6689 2.00000
58 -19.6628 2.00000
59 -19.6617 2.00000
60 -19.6490 2.00000
61 -19.6244 2.00000
62 -19.6162 2.00000
63 -19.6111 2.00000
64 -19.6084 2.00000
65 -19.6063 2.00000
66 -19.6052 2.00000
67 -19.5962 2.00000
68 -19.5934 2.00000
69 -19.5710 2.00000
70 -19.3996 2.00000
71 -11.3385 2.00000
72 -11.2696 2.00000
73 -11.0468 2.00000
74 -10.9200 2.00000
75 -10.7327 2.00000
76 -10.6529 2.00000
77 -10.5467 2.00000
78 -10.4617 2.00000
79 -10.4291 2.00000
80 -10.3768 2.00000
81 -10.3656 2.00000
82 -10.3560 2.00000
83 -10.3244 2.00000
84 -10.2830 2.00000
85 -9.9140 2.00000
86 -9.8967 2.00000
87 -9.6924 2.00000
88 -9.6778 2.00000
89 -9.2824 2.00000
90 -9.1384 2.00000
91 -9.1356 2.00000
92 -9.0855 2.00000
93 -9.0556 2.00000
94 -9.0432 2.00000
95 -8.9844 2.00000
96 -8.9730 2.00000
97 -8.9164 2.00000
98 -8.7317 2.00000
99 -8.6737 2.00000
100 -8.5046 2.00000
101 -8.4836 2.00000
102 -8.4474 2.00000
103 -8.4158 2.00000
104 -8.3889 2.00000
105 -8.3615 2.00000
106 -8.2715 2.00000
107 -8.2712 2.00000
108 -8.2320 2.00000
109 -8.2088 2.00000
110 -8.0937 2.00000
111 -7.9961 2.00000
112 -7.9605 2.00000
113 -7.9377 2.00000
114 -7.8794 2.00000
115 -7.8508 2.00000
116 -7.8238 2.00000
117 -7.7899 2.00000
118 -7.7823 2.00000
119 -7.7255 2.00000
120 -7.6739 2.00000
121 -7.6536 2.00000
122 -7.6278 2.00000
123 -7.5964 2.00000
124 -7.5712 2.00000
125 -7.5646 2.00000
126 -7.5538 2.00000
127 -7.5351 2.00000
128 -7.5167 2.00000
129 -7.4702 2.00000
130 -7.4645 2.00000
131 -7.4281 2.00000
132 -7.4097 2.00000
133 -7.3977 2.00000
134 -7.3297 2.00000
135 -7.2941 2.00000
136 -7.2823 2.00000
137 -7.2524 2.00000
138 -7.2074 2.00000
139 -6.9606 2.00000
140 -6.9111 2.00000
141 -6.7324 2.00000
142 -6.3717 2.00000
143 -6.0005 2.00000
144 -5.8415 2.00000
145 -5.6823 2.00000
146 -5.6213 2.00000
147 -5.5214 2.00000
148 -5.4978 2.00000
149 -5.4920 2.00000
150 -5.4648 2.00000
151 -5.4277 2.00000
152 -5.4119 2.00000
153 -5.3867 2.00000
154 -5.3825 2.00000
155 -5.3570 2.00000
156 -5.3251 2.00000
157 -5.3223 2.00000
158 -5.2935 2.00000
159 -5.2273 2.00000
160 -5.2130 2.00000
161 -5.1953 2.00000
162 -5.1529 2.00000
163 -5.1278 2.00000
164 -5.0767 2.00000
165 -5.0486 2.00000
166 -5.0344 2.00000
167 -5.0199 2.00000
168 -5.0067 2.00000
169 -4.9607 2.00000
170 -4.9492 2.00000
171 -4.9356 2.00000
172 -4.9144 2.00000
173 -4.9020 2.00000
174 -4.8909 2.00000
175 -4.8499 2.00000
176 -4.8071 2.00000
177 -4.7810 2.00000
178 -4.7523 2.00000
179 -4.7432 2.00000
180 -4.7143 2.00000
181 -4.6921 2.00000
182 -4.6764 2.00000
183 -4.6492 2.00000
184 -4.6465 2.00000
185 -4.6099 2.00000
186 -4.5992 2.00000
187 -4.5886 2.00000
188 -4.5631 2.00000
189 -4.5483 2.00000
190 -4.5278 2.00000
191 -4.4941 2.00000
192 -4.4701 2.00000
193 -4.4392 2.00000
194 -4.4149 2.00000
195 -4.4040 2.00000
196 -4.3734 2.00000
197 -4.3423 2.00000
198 -4.3250 2.00000
199 -4.2902 2.00000
200 -4.2671 2.00000
201 -4.2228 2.00000
202 -4.1877 2.00000
203 -4.1485 2.00000
204 -4.1342 2.00000
205 -4.1052 2.00000
206 -4.0926 2.00000
207 -4.0775 2.00000
208 -4.0600 2.00000
209 -4.0453 2.00000
210 -4.0233 2.00000
211 -4.0070 2.00000
212 -3.9713 2.00000
213 -3.9465 2.00000
214 -3.9297 2.00000
215 -3.9215 2.00000
216 -3.9057 2.00000
217 -3.8639 2.00000
218 -3.8516 2.00000
219 -3.8326 2.00000
220 -3.8006 2.00000
221 -3.7753 2.00000
222 -3.7608 2.00000
223 -3.7484 2.00000
224 -3.7382 2.00000
225 -3.6913 2.00000
226 -3.6703 2.00000
227 -3.6671 2.00000
228 -3.6391 2.00000
229 -3.6043 2.00000
230 -3.5813 2.00000
231 -3.5518 2.00000
232 -3.5449 2.00000
233 -3.5255 2.00000
234 -3.5019 2.00000
235 -3.4515 2.00000
236 -3.4449 2.00000
237 -3.4273 2.00000
238 -3.4269 2.00000
239 -3.3523 2.00000
240 -3.3468 2.00000
241 -3.3237 2.00000
242 -3.2870 2.00000
243 -3.2617 2.00000
244 -3.2458 2.00000
245 -3.2109 2.00000
246 -3.2060 2.00000
247 -3.1985 2.00000
248 -3.1906 2.00000
249 -3.1564 2.00000
250 -3.1407 2.00000
251 -3.1348 2.00000
252 -3.1148 2.00000
253 -3.0877 2.00000
254 -3.0700 2.00000
255 -3.0521 2.00000
256 -3.0424 2.00000
257 -3.0179 2.00001
258 -2.9852 2.00002
259 -2.9678 2.00003
260 -2.9551 2.00005
261 -2.9085 2.00018
262 -2.8839 2.00035
263 -2.8692 2.00052
264 -2.8567 2.00072
265 -2.8174 2.00185
266 -2.8011 2.00266
267 -2.7772 2.00442
268 -2.7439 2.00849
269 -2.7217 2.01260
270 -2.6803 2.02414
271 -2.6089 2.05463
272 -2.5998 2.05861
273 -2.5952 2.06050
274 -2.5457 2.07057
275 -2.5154 2.05762
276 -2.5012 2.04321
277 -2.4551 1.94540
278 -2.4388 1.88798
279 -2.4310 1.85578
280 -2.4198 1.80456
281 3.1565 0.00000
282 3.3676 0.00000
283 3.5913 0.00000
284 3.6068 0.00000
285 4.0950 0.00000
286 4.2223 0.00000
287 4.4012 0.00000
288 4.6218 0.00000
289 4.6737 0.00000
290 4.7136 0.00000
291 4.8585 0.00000
292 4.9459 0.00000
293 5.1102 0.00000
294 5.1556 0.00000
295 5.2983 0.00000
296 5.3473 0.00000
297 5.4909 0.00000
298 5.5749 0.00000
299 5.6337 0.00000
300 5.6661 0.00000
301 5.7281 0.00000
302 5.7403 0.00000
303 5.7847 0.00000
304 5.8464 0.00000
305 5.9073 0.00000
306 5.9609 0.00000
307 6.0159 0.00000
308 6.0688 0.00000
309 6.1344 0.00000
310 6.1752 0.00000
311 6.2510 0.00000
312 6.2722 0.00000
313 6.3071 0.00000
314 6.4095 0.00000
315 6.4526 0.00000
316 6.4797 0.00000
317 6.5034 0.00000
318 6.5100 0.00000
319 6.5495 0.00000
320 6.5707 0.00000
321 6.6217 0.00000
322 6.6794 0.00000
323 6.6870 0.00000
324 6.7265 0.00000
325 6.7552 0.00000
326 6.7733 0.00000
327 6.8454 0.00000
328 6.8698 0.00000
329 6.8937 0.00000
330 6.9178 0.00000
331 6.9454 0.00000
332 6.9800 0.00000
333 7.0080 0.00000
334 7.0159 0.00000
335 7.0556 0.00000
336 7.0957 0.00000
337 7.1236 0.00000
338 7.1297 0.00000
339 7.1542 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1799 2.00000
2 -21.7019 2.00000
3 -21.5459 2.00000
4 -21.5264 2.00000
5 -21.4742 2.00000
6 -21.4298 2.00000
7 -21.4098 2.00000
8 -21.3871 2.00000
9 -21.3745 2.00000
10 -21.3410 2.00000
11 -21.2852 2.00000
12 -21.2286 2.00000
13 -21.1680 2.00000
14 -21.1057 2.00000
15 -21.0845 2.00000
16 -21.0491 2.00000
17 -20.9675 2.00000
18 -20.9306 2.00000
19 -20.8992 2.00000
20 -20.8019 2.00000
21 -20.7655 2.00000
22 -20.7606 2.00000
23 -20.6666 2.00000
24 -20.5797 2.00000
25 -20.5486 2.00000
26 -20.5157 2.00000
27 -20.4440 2.00000
28 -20.4059 2.00000
29 -20.3455 2.00000
30 -20.3061 2.00000
31 -20.2708 2.00000
32 -20.2280 2.00000
33 -20.2203 2.00000
34 -20.1707 2.00000
35 -20.1415 2.00000
36 -20.0988 2.00000
37 -20.0443 2.00000
38 -20.0229 2.00000
39 -20.0116 2.00000
40 -20.0052 2.00000
41 -19.9976 2.00000
42 -19.9789 2.00000
43 -19.9486 2.00000
44 -19.9398 2.00000
45 -19.8861 2.00000
46 -19.8467 2.00000
47 -19.8375 2.00000
48 -19.7965 2.00000
49 -19.7888 2.00000
50 -19.7689 2.00000
51 -19.7571 2.00000
52 -19.7259 2.00000
53 -19.7148 2.00000
54 -19.7091 2.00000
55 -19.6856 2.00000
56 -19.6753 2.00000
57 -19.6739 2.00000
58 -19.6714 2.00000
59 -19.6534 2.00000
60 -19.6505 2.00000
61 -19.6431 2.00000
62 -19.6306 2.00000
63 -19.6249 2.00000
64 -19.6164 2.00000
65 -19.6053 2.00000
66 -19.5987 2.00000
67 -19.5979 2.00000
68 -19.5936 2.00000
69 -19.5858 2.00000
70 -19.3956 2.00000
71 -11.1780 2.00000
72 -11.0292 2.00000
73 -10.9624 2.00000
74 -10.9349 2.00000
75 -10.9120 2.00000
76 -10.7421 2.00000
77 -10.6946 2.00000
78 -10.6474 2.00000
79 -10.5998 2.00000
80 -10.5593 2.00000
81 -10.3550 2.00000
82 -10.2338 2.00000
83 -10.2020 2.00000
84 -10.1611 2.00000
85 -9.8214 2.00000
86 -9.7925 2.00000
87 -9.7354 2.00000
88 -9.5913 2.00000
89 -9.3691 2.00000
90 -9.2961 2.00000
91 -9.2572 2.00000
92 -9.1343 2.00000
93 -9.0436 2.00000
94 -8.9586 2.00000
95 -8.9259 2.00000
96 -8.8402 2.00000
97 -8.7628 2.00000
98 -8.6509 2.00000
99 -8.6277 2.00000
100 -8.6185 2.00000
101 -8.5705 2.00000
102 -8.4725 2.00000
103 -8.4437 2.00000
104 -8.4164 2.00000
105 -8.3519 2.00000
106 -8.3275 2.00000
107 -8.2943 2.00000
108 -8.2642 2.00000
109 -8.2304 2.00000
110 -8.0888 2.00000
111 -8.0204 2.00000
112 -7.9560 2.00000
113 -7.9041 2.00000
114 -7.8990 2.00000
115 -7.7738 2.00000
116 -7.7563 2.00000
117 -7.7501 2.00000
118 -7.7324 2.00000
119 -7.7203 2.00000
120 -7.6836 2.00000
121 -7.6675 2.00000
122 -7.6382 2.00000
123 -7.6223 2.00000
124 -7.5957 2.00000
125 -7.5567 2.00000
126 -7.5334 2.00000
127 -7.5135 2.00000
128 -7.5035 2.00000
129 -7.4940 2.00000
130 -7.4686 2.00000
131 -7.4501 2.00000
132 -7.4167 2.00000
133 -7.3923 2.00000
134 -7.3612 2.00000
135 -7.3147 2.00000
136 -7.3024 2.00000
137 -7.2767 2.00000
138 -7.2419 2.00000
139 -6.9286 2.00000
140 -6.8889 2.00000
141 -6.7309 2.00000
142 -6.4232 2.00000
143 -5.9378 2.00000
144 -5.8556 2.00000
145 -5.6503 2.00000
146 -5.6346 2.00000
147 -5.5604 2.00000
148 -5.5507 2.00000
149 -5.5408 2.00000
150 -5.4670 2.00000
151 -5.4463 2.00000
152 -5.3863 2.00000
153 -5.3782 2.00000
154 -5.3390 2.00000
155 -5.3112 2.00000
156 -5.2897 2.00000
157 -5.2717 2.00000
158 -5.2408 2.00000
159 -5.2189 2.00000
160 -5.1975 2.00000
161 -5.1713 2.00000
162 -5.1482 2.00000
163 -5.1223 2.00000
164 -5.1026 2.00000
165 -5.0820 2.00000
166 -5.0630 2.00000
167 -5.0494 2.00000
168 -5.0061 2.00000
169 -5.0004 2.00000
170 -4.9786 2.00000
171 -4.9650 2.00000
172 -4.9214 2.00000
173 -4.8947 2.00000
174 -4.8609 2.00000
175 -4.8355 2.00000
176 -4.8204 2.00000
177 -4.7638 2.00000
178 -4.7584 2.00000
179 -4.7490 2.00000
180 -4.7171 2.00000
181 -4.6863 2.00000
182 -4.6761 2.00000
183 -4.6719 2.00000
184 -4.6529 2.00000
185 -4.6317 2.00000
186 -4.6198 2.00000
187 -4.5965 2.00000
188 -4.5765 2.00000
189 -4.5453 2.00000
190 -4.5111 2.00000
191 -4.5024 2.00000
192 -4.4626 2.00000
193 -4.4330 2.00000
194 -4.4122 2.00000
195 -4.3849 2.00000
196 -4.3276 2.00000
197 -4.3133 2.00000
198 -4.2838 2.00000
199 -4.2630 2.00000
200 -4.2016 2.00000
201 -4.1966 2.00000
202 -4.1689 2.00000
203 -4.1335 2.00000
204 -4.1260 2.00000
205 -4.1146 2.00000
206 -4.0944 2.00000
207 -4.0755 2.00000
208 -4.0523 2.00000
209 -4.0480 2.00000
210 -4.0136 2.00000
211 -3.9994 2.00000
212 -3.9836 2.00000
213 -3.9419 2.00000
214 -3.9241 2.00000
215 -3.8931 2.00000
216 -3.8779 2.00000
217 -3.8712 2.00000
218 -3.8575 2.00000
219 -3.8151 2.00000
220 -3.8066 2.00000
221 -3.7777 2.00000
222 -3.7650 2.00000
223 -3.7462 2.00000
224 -3.7378 2.00000
225 -3.7327 2.00000
226 -3.6926 2.00000
227 -3.6889 2.00000
228 -3.6715 2.00000
229 -3.6524 2.00000
230 -3.6410 2.00000
231 -3.6176 2.00000
232 -3.5814 2.00000
233 -3.5545 2.00000
234 -3.5229 2.00000
235 -3.4742 2.00000
236 -3.4677 2.00000
237 -3.4360 2.00000
238 -3.4246 2.00000
239 -3.3814 2.00000
240 -3.3564 2.00000
241 -3.3349 2.00000
242 -3.3051 2.00000
243 -3.2793 2.00000
244 -3.2745 2.00000
245 -3.2601 2.00000
246 -3.1910 2.00000
247 -3.1647 2.00000
248 -3.1575 2.00000
249 -3.1358 2.00000
250 -3.1278 2.00000
251 -3.0946 2.00000
252 -3.0603 2.00000
253 -3.0439 2.00000
254 -3.0238 2.00001
255 -2.9968 2.00001
256 -2.9929 2.00001
257 -2.9775 2.00002
258 -2.9643 2.00003
259 -2.9405 2.00007
260 -2.9384 2.00008
261 -2.9064 2.00019
262 -2.8964 2.00025
263 -2.8700 2.00051
264 -2.8558 2.00073
265 -2.8278 2.00145
266 -2.8185 2.00180
267 -2.7816 2.00404
268 -2.7391 2.00926
269 -2.7230 2.01232
270 -2.6985 2.01841
271 -2.6202 2.04947
272 -2.5862 2.06396
273 -2.5780 2.06667
274 -2.5449 2.07047
275 -2.5327 2.06752
276 -2.5125 2.05517
277 -2.4971 2.03794
278 -2.4886 2.02482
279 -2.4672 1.97952
280 -2.4379 1.88434
281 3.3511 0.00000
282 3.6081 0.00000
283 3.9128 0.00000
284 3.9861 0.00000
285 4.0176 0.00000
286 4.0489 0.00000
287 4.1737 0.00000
288 4.2523 0.00000
289 4.5136 0.00000
290 4.6003 0.00000
291 4.7197 0.00000
292 4.7661 0.00000
293 4.9096 0.00000
294 5.0361 0.00000
295 5.2206 0.00000
296 5.2802 0.00000
297 5.3384 0.00000
298 5.4079 0.00000
299 5.4598 0.00000
300 5.5574 0.00000
301 5.6371 0.00000
302 5.7008 0.00000
303 5.8806 0.00000
304 5.9782 0.00000
305 6.0439 0.00000
306 6.1365 0.00000
307 6.1779 0.00000
308 6.2230 0.00000
309 6.2733 0.00000
310 6.3276 0.00000
311 6.3536 0.00000
312 6.4181 0.00000
313 6.4447 0.00000
314 6.4785 0.00000
315 6.5119 0.00000
316 6.5544 0.00000
317 6.5776 0.00000
318 6.6140 0.00000
319 6.6575 0.00000
320 6.6710 0.00000
321 6.6999 0.00000
322 6.7595 0.00000
323 6.7791 0.00000
324 6.8153 0.00000
325 6.8389 0.00000
326 6.8734 0.00000
327 6.8775 0.00000
328 6.8968 0.00000
329 6.9320 0.00000
330 6.9455 0.00000
331 6.9657 0.00000
332 6.9970 0.00000
333 7.0032 0.00000
334 7.0331 0.00000
335 7.0386 0.00000
336 7.0660 0.00000
337 7.1122 0.00000
338 7.1298 0.00000
339 7.1658 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 26.771 -0.001 -0.000 -0.001 -0.003 -0.000 -0.001
26.771 37.363 -0.002 -0.000 -0.001 -0.004 -0.001 -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 -0.001 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.001 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.207 0.022 0.074 -0.084 -0.010 -0.032
-7.077 3.880 -0.124 -0.015 -0.043 0.049 0.006 0.019
0.207 -0.124 5.981 0.058 -0.115 -1.969 -0.015 0.044
0.022 -0.015 0.058 6.437 0.020 -0.015 -2.146 -0.009
0.074 -0.043 -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
-0.010 0.006 -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 0.665
------------------------ 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 57518.86184 57527.90923-68967.44816 29.10808 291.76358 -186.13619
Hartree 67627.51026 67289.14948-56829.82539 38.28955 284.13802 -71.54639
E(xc) -2611.18663 -2609.34336 -2610.87385 0.86652 -0.11452 -0.45506
Local ************************117908.51897 -42.37944 -578.01850 215.03702
n-local -802.66144 -795.02669 -778.86113 -8.72302 -0.90876 -2.99828
augment 337.05742 331.17588 328.68931 -0.48957 0.28232 2.97217
Kinetic 10560.20159 10465.90376 10424.90724 -10.08774 2.96819 45.01380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6166788 -25.4472653 -41.2958321 6.5843879 0.1103271 1.8870814
in kB -11.2477823 -18.3281800 -29.7429777 4.7423503 0.0794621 1.3591546
external PRESSURE = -19.7729800 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
-----------------------------------------------------------------------------------------------
0.480E+01 0.105E+02 0.739E+02 -.443E+01 -.988E+01 -.738E+02 -.419E+00 -.654E+00 -.285E-01 0.335E-03 0.614E-04 0.157E-03
0.216E+01 0.770E+01 0.232E+03 -.229E+01 -.748E+01 -.231E+03 0.742E-01 -.274E+00 -.381E+00 0.301E-03 -.863E-05 0.256E-03
0.378E+02 0.561E+02 -.457E+03 -.378E+02 -.572E+02 0.457E+03 -.118E+00 0.123E+01 -.156E+00 0.131E-03 0.177E-03 -.111E-03
0.215E+01 -.921E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.329E+00 -.269E+01 0.137E+01 0.348E-03 -.223E-03 0.439E-03
0.180E+02 -.177E+01 -.745E+02 -.153E+02 0.250E+01 0.751E+02 -.289E+01 -.436E+00 -.125E+01 0.949E-04 -.102E-03 0.171E-03
0.815E+01 0.266E+00 0.376E+03 -.794E+01 -.991E-01 -.376E+03 -.197E+00 -.157E+00 0.188E+00 0.102E-03 -.145E-03 0.800E-03
-.137E+02 0.768E+01 -.217E+03 0.766E+01 -.490E+01 0.218E+03 0.605E+01 -.279E+01 -.136E+01 0.210E-03 0.162E-03 0.771E-04
0.300E+00 0.309E+00 0.751E+02 -.301E+00 -.400E+00 -.751E+02 -.400E-01 -.687E-01 0.945E-01 0.319E-03 -.579E-04 0.189E-03
-.387E+00 0.575E+01 0.228E+03 0.371E+00 -.537E+01 -.228E+03 0.506E-01 -.365E+00 -.289E+00 0.287E-03 0.139E-04 0.255E-03
0.210E+02 -.556E+02 -.447E+03 -.215E+02 0.562E+02 0.448E+03 0.617E+00 -.503E+00 -.141E+01 -.173E-03 -.320E-03 -.183E-03
0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.238E+00 -.259E+01 0.153E+01 0.289E-03 0.282E-03 0.207E-03
0.129E+02 0.554E+01 -.995E+02 -.123E+02 -.544E+01 0.992E+02 -.497E+00 -.557E-01 0.286E+00 0.209E-04 0.125E-03 0.943E-04
0.662E+01 -.219E+01 0.374E+03 -.653E+01 0.217E+01 -.374E+03 -.906E-01 -.264E-01 0.255E+00 0.127E-03 0.169E-03 0.654E-03
-.130E+01 0.106E+02 -.275E+03 0.210E+01 -.111E+02 0.276E+03 -.841E+00 0.450E+00 -.365E+00 0.212E-03 0.401E-05 -.136E-03
-.395E+01 -.186E+01 0.805E+02 0.407E+01 0.135E+01 -.810E+02 -.528E-01 0.419E+00 0.241E+00 -.342E-03 0.144E-04 0.212E-03
-.632E+01 0.635E+01 0.227E+03 0.632E+01 -.602E+01 -.227E+03 0.693E-01 -.326E+00 0.170E+00 -.297E-03 0.413E-04 0.507E-03
-.434E+02 0.914E+02 -.486E+03 0.405E+02 -.874E+02 0.484E+03 0.292E+01 -.398E+01 0.235E+01 -.971E-04 0.911E-04 -.245E-03
-.575E+01 -.439E+01 0.511E+03 0.531E+01 0.721E+01 -.513E+03 0.452E+00 -.279E+01 0.152E+01 -.299E-03 -.255E-03 0.735E-03
0.135E+01 -.158E+02 -.669E+02 -.180E+01 0.171E+02 0.664E+02 0.243E+00 -.386E+00 0.137E+00 -.922E-04 -.159E-03 -.488E-04
-.121E+01 0.625E+00 0.381E+03 0.126E+01 -.681E+00 -.380E+03 -.128E-01 0.540E-01 -.447E+00 -.115E-03 -.210E-03 0.543E-03
-.743E+01 -.206E+02 -.224E+03 0.101E+02 0.207E+02 0.223E+03 -.266E+01 -.545E-01 0.124E+01 -.218E-03 -.969E-04 -.116E-03
-.319E+01 -.832E+01 0.745E+02 0.302E+01 0.736E+01 -.741E+02 0.117E+00 0.884E+00 -.232E+00 -.402E-03 0.616E-04 0.239E-03
0.537E-01 0.453E+01 0.232E+03 0.221E+00 -.432E+01 -.233E+03 -.286E+00 -.180E+00 0.184E+00 -.218E-03 -.125E-05 0.519E-03
-.166E+02 -.794E+02 -.459E+03 0.138E+02 0.807E+02 0.464E+03 0.280E+01 -.134E+01 -.504E+01 0.558E-04 -.350E-04 -.417E-03
-.651E+01 -.670E+01 0.512E+03 0.592E+01 0.949E+01 -.514E+03 0.586E+00 -.278E+01 0.154E+01 -.354E-03 0.314E-03 0.537E-03
-.457E+01 0.275E+01 -.104E+03 0.357E+01 -.422E+01 0.102E+03 0.135E+01 0.824E+00 0.239E+01 -.307E-04 0.155E-03 -.153E-03
-.261E+01 -.647E+01 0.385E+03 0.240E+01 0.607E+01 -.385E+03 0.212E+00 0.386E+00 -.206E+00 -.102E-03 0.202E-03 0.368E-03
-.275E+02 0.204E+02 -.280E+03 0.239E+02 -.202E+02 0.279E+03 0.366E+01 -.945E-01 0.860E+00 -.223E-03 0.133E-03 -.142E-03
-.299E+02 0.257E+02 -.542E+03 0.338E+02 -.254E+02 0.539E+03 -.388E+01 -.294E+00 0.279E+01 0.213E-03 -.125E-03 -.191E-03
0.194E+01 0.633E+02 -.568E+03 -.403E+01 -.625E+02 0.565E+03 0.205E+01 -.800E+00 0.314E+01 -.767E-04 -.198E-04 -.352E-03
0.316E+02 -.209E+02 -.552E+03 -.273E+02 0.207E+02 0.555E+03 -.416E+01 0.298E+00 -.342E+01 -.541E-03 -.122E-03 -.726E-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 0.437E-03 0.136E-04 -.109E-03
0.538E+02 -.266E+02 -.113E+03 -.641E+02 0.387E+02 0.126E+03 0.101E+02 -.121E+02 -.131E+02 0.960E-04 0.156E-03 0.133E-03
0.108E+03 0.536E+01 0.458E+03 -.132E+03 -.709E+01 -.458E+03 0.240E+02 0.177E+01 -.454E+00 0.525E-03 -.245E-03 0.678E-03
0.741E+02 0.990E+02 -.342E+03 -.814E+02 -.110E+03 0.323E+03 0.724E+01 0.108E+02 0.192E+02 0.328E-03 0.223E-03 -.209E-04
-.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.322E-03 -.588E-03 0.277E-03
-.622E+02 -.288E+02 0.707E+02 0.806E+02 0.382E+02 -.797E+02 -.185E+02 -.956E+01 0.889E+01 0.430E-03 -.175E-03 0.191E-03
-.858E+02 0.659E+01 0.448E+03 0.107E+03 -.917E+01 -.448E+03 -.212E+02 0.246E+01 -.264E+00 0.156E-03 -.130E-03 0.945E-03
0.743E+01 -.246E+02 -.636E+03 0.188E+01 0.118E+02 0.655E+03 -.929E+01 0.128E+02 -.188E+02 0.153E-03 -.999E-04 -.198E-03
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.414E+01 -.367E-03 -.460E-03 0.131E-02
0.587E+02 -.571E+01 -.954E+02 -.727E+02 0.272E+01 0.794E+02 0.136E+02 0.231E+01 0.173E+02 0.327E-03 -.179E-03 -.142E-03
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.170E+01 -.212E+02 -.465E+01 0.501E-03 -.138E-03 0.973E-03
0.473E+02 -.742E+02 -.322E+03 -.526E+02 0.896E+02 0.339E+03 0.531E+01 -.155E+02 -.169E+02 0.267E-03 -.123E-03 0.198E-03
-.217E+02 0.972E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.905E+01 0.741E-03 0.145E-03 0.621E-04
0.760E+02 0.888E+02 -.858E+03 -.793E+02 -.722E+02 0.888E+03 0.330E+01 -.165E+02 -.304E+02 -.155E-05 0.313E-03 -.296E-03
-.252E+02 -.456E+02 0.303E+03 0.317E+02 0.587E+02 -.314E+03 -.653E+01 -.131E+02 0.106E+02 0.266E-03 -.606E-04 0.507E-03
-.669E+02 0.122E+03 -.925E+03 0.716E+02 -.129E+03 0.947E+03 -.477E+01 0.724E+01 -.220E+02 0.102E-03 -.785E-04 -.312E-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 0.498E-03 -.313E-04 0.540E-03
0.736E+02 -.445E+02 -.678E+02 -.892E+02 0.536E+02 0.769E+02 0.154E+02 -.903E+01 -.948E+01 0.196E-03 -.230E-03 0.288E-03
0.103E+03 -.276E+00 0.456E+03 -.127E+03 -.119E+01 -.455E+03 0.240E+02 0.155E+01 -.632E+00 0.579E-03 0.192E-03 0.581E-03
-.762E+02 0.154E+01 -.414E+03 0.931E+02 -.166E+02 0.399E+03 -.169E+02 0.150E+02 0.148E+02 0.152E-03 -.274E-03 -.135E-03
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.304E-03 0.695E-03 0.294E-03
-.505E+02 -.409E+02 0.604E+02 0.650E+02 0.516E+02 -.714E+02 -.145E+02 -.106E+02 0.111E+02 0.381E-03 0.100E-03 0.199E-03
-.894E+02 0.382E+01 0.447E+03 0.111E+03 -.553E+01 -.447E+03 -.219E+02 0.165E+01 -.428E+00 0.179E-03 0.152E-03 0.834E-03
-.744E+02 0.796E+02 -.709E+03 0.949E+02 -.888E+02 0.726E+03 -.205E+02 0.916E+01 -.171E+02 0.175E-03 0.232E-03 -.304E-03
0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.223E+01 -.363E-03 0.278E-03 0.113E-02
0.405E+02 0.260E+02 -.143E+03 -.510E+02 -.304E+02 0.126E+03 0.109E+02 0.467E+01 0.169E+02 0.429E-03 0.208E-03 -.266E-03
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.406E-03 0.309E-03 0.735E-03
0.585E+02 -.404E+00 -.404E+03 -.702E+02 0.407E+01 0.422E+03 0.118E+02 -.368E+01 -.177E+02 0.151E-03 0.101E-03 -.210E-04
-.357E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.946E+01 0.191E+02 -.132E+02 0.697E-03 -.738E-04 0.130E-03
-.408E+02 -.394E+02 0.345E+03 0.516E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.341E-03 -.200E-04 0.539E-03
-.121E+03 -.798E+02 -.907E+03 0.133E+03 0.869E+02 0.929E+03 -.121E+02 -.716E+01 -.215E+02 0.573E-03 -.158E-03 -.515E-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 -.396E-03 0.109E-03 0.569E-03
0.521E+02 -.189E+02 -.120E+03 -.652E+02 0.326E+02 0.135E+03 0.132E+02 -.138E+02 -.144E+02 -.501E-04 0.126E-03 -.484E-04
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.521E-03 -.205E-03 0.852E-03
-.126E+02 0.113E+03 -.344E+03 0.216E+01 -.128E+03 0.326E+03 0.105E+02 0.148E+02 0.187E+02 -.243E-03 -.496E-05 -.270E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.191E-03 -.553E-03 0.524E-03
-.782E+02 -.451E+02 0.115E+03 0.963E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.495E-03 -.193E-03 0.207E-03
-.326E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.330E-03 -.172E-03 0.808E-03
-.619E+02 -.105E+03 -.485E+03 0.705E+02 0.129E+03 0.480E+03 -.864E+01 -.242E+02 0.554E+01 -.347E-04 -.259E-03 -.210E-03
-.402E-01 0.700E+02 0.696E+03 0.458E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.423E-03 -.433E-03 0.627E-03
0.105E+02 0.632E+02 -.126E+03 -.147E+02 -.790E+02 0.112E+03 0.530E+01 0.155E+02 0.123E+02 -.349E-03 -.137E-03 0.220E-03
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.518E-03 -.260E-03 0.107E-02
-.455E+01 -.147E+03 -.323E+03 -.253E+01 0.168E+03 0.337E+03 0.708E+01 -.212E+02 -.138E+02 -.220E-03 -.221E-03 -.182E-03
-.309E+02 0.589E+02 0.146E+03 0.360E+02 -.741E+02 -.134E+03 -.529E+01 0.152E+02 -.119E+02 -.807E-03 0.532E-04 0.631E-03
0.182E+02 0.218E+03 -.898E+03 -.242E+02 -.241E+03 0.913E+03 0.611E+01 0.231E+02 -.154E+02 -.229E-04 0.133E-03 -.504E-03
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.895E+01 -.101E-03 -.110E-05 0.385E-03
0.792E+02 0.122E+03 -.991E+03 -.922E+02 -.124E+03 0.102E+04 0.131E+02 0.229E+01 -.286E+02 0.108E-04 0.304E-03 -.273E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.356E-03 -.166E-03 0.118E-02
0.441E+02 -.578E+02 -.112E+03 -.552E+02 0.701E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.127E-03 -.878E-04 0.405E-04
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.425E-03 0.152E-03 0.838E-03
0.696E+01 0.491E+01 -.491E+03 -.761E+01 -.199E+02 0.480E+03 0.653E+00 0.150E+02 0.106E+02 -.172E-03 0.621E-04 -.306E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 -.216E-03 0.689E-03 0.702E-03
-.610E+02 -.365E+02 0.802E+02 0.761E+02 0.485E+02 -.932E+02 -.151E+02 -.119E+02 0.129E+02 -.524E-03 0.299E-03 0.135E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.271E-03 0.276E-03 0.655E-03
-.103E+03 0.590E+02 -.646E+03 0.120E+03 -.670E+02 0.654E+03 -.179E+02 0.803E+01 -.779E+01 -.240E-03 0.271E-03 -.320E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.487E-03 0.382E-03 0.395E-03
0.493E+02 0.632E+02 -.183E+03 -.635E+02 -.765E+02 0.167E+03 0.132E+02 0.135E+02 0.173E+02 -.351E-03 0.254E-03 0.128E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.530E-03 0.323E-03 0.768E-03
0.265E+02 0.158E+02 -.390E+03 -.368E+02 -.926E+01 0.402E+03 0.102E+02 -.655E+01 -.121E+02 -.188E-03 0.252E-03 -.263E-03
-.359E+02 0.229E+02 0.127E+03 0.456E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.795E-03 -.361E-04 0.619E-03
0.752E+02 -.116E+03 -.651E+03 -.942E+02 0.118E+03 0.632E+03 0.191E+02 -.187E+01 0.190E+02 -.170E-03 0.671E-04 -.895E-03
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.229E-03 0.202E-03 0.404E-03
0.256E+02 -.137E+03 -.836E+03 0.492E+01 0.123E+03 0.832E+03 -.305E+02 0.143E+02 0.417E+01 -.119E-03 -.436E-03 -.455E-03
0.696E+02 0.948E+02 -.913E+03 -.779E+02 -.984E+02 0.926E+03 0.832E+01 0.347E+01 -.132E+02 -.565E-03 -.580E-03 -.523E-03
0.484E+01 -.174E+02 -.504E+03 -.256E+02 0.427E+02 0.496E+03 0.207E+02 -.253E+02 0.722E+01 0.179E-04 0.785E-04 -.416E-03
-.852E+02 -.170E+03 -.943E+03 0.115E+03 0.164E+03 0.967E+03 -.298E+02 0.597E+01 -.244E+02 -.505E-04 0.177E-03 -.607E-03
-.109E+03 0.895E+01 -.922E+03 0.131E+03 0.222E+02 0.932E+03 -.220E+02 -.311E+02 -.102E+02 0.185E-03 -.282E-04 0.505E-04
0.758E+02 -.149E+03 -.682E+03 -.887E+02 0.171E+03 0.655E+03 0.129E+02 -.219E+02 0.272E+02 0.133E-03 -.351E-03 -.860E-04
-.108E+03 0.990E+02 -.915E+03 0.103E+03 -.134E+03 0.931E+03 0.465E+01 0.346E+02 -.162E+02 0.378E-03 -.652E-03 0.112E-03
0.159E+03 -.126E+03 -.852E+03 -.192E+03 0.142E+03 0.836E+03 0.329E+02 -.154E+02 0.162E+02 -.707E-03 -.235E-03 -.309E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.427E-04 -.101E-03 0.527E-05
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.302E-06 -.128E-03 0.131E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.581E-04 0.413E-04 0.910E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.517E-05 0.133E-03 0.149E-05
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.811E-04 -.993E-04 0.896E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.227E-04 -.111E-03 -.612E-05
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.468E-04 0.697E-04 0.187E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.148E-04 0.134E-03 0.335E-04
-.299E+02 0.405E+02 -.293E+02 0.354E+02 -.439E+02 0.248E+02 -.542E+01 0.338E+01 0.452E+01 -.392E-04 0.223E-04 -.478E-04
0.456E+02 0.539E+02 -.950E+02 -.514E+02 -.585E+02 0.916E+02 0.577E+01 0.461E+01 0.333E+01 -.386E-05 0.528E-04 -.387E-04
0.500E+02 -.749E+02 -.148E+03 -.552E+02 0.814E+02 0.148E+03 0.517E+01 -.647E+01 0.251E+00 -.506E-05 0.497E-04 -.818E-04
-.260E+02 0.751E+02 -.160E+03 0.284E+02 -.829E+02 0.161E+03 -.238E+01 0.776E+01 -.371E+00 0.978E-05 0.559E-04 0.133E-04
0.233E+02 -.682E+01 -.197E+03 -.275E+02 0.447E+01 0.204E+03 0.412E+01 0.236E+01 -.663E+01 0.119E-03 -.900E-05 -.182E-03
-.768E+02 -.539E+02 -.156E+03 0.832E+02 0.593E+02 0.157E+03 -.628E+01 -.543E+01 -.632E+00 0.374E-03 0.183E-03 0.859E-05
-.112E+02 -.122E+02 -.196E+03 0.139E+02 0.119E+02 0.204E+03 -.273E+01 0.172E+00 -.788E+01 -.104E-03 -.446E-04 0.514E-04
0.446E+02 -.662E+02 -.208E+03 -.474E+02 0.703E+02 0.215E+03 0.264E+01 -.394E+01 -.722E+01 -.605E-04 -.530E-04 -.968E-04
-----------------------------------------------------------------------------------------------
-.953E+02 -.800E+02 0.486E+02 0.441E-12 0.483E-12 -.369E-11 0.954E+02 0.800E+02 -.486E+02 0.605E-04 -.426E-03 0.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.051799 0.005542 0.049433
3.58959 1.21708 7.20073 -0.063041 -0.049879 0.026957
2.94780 0.86955 14.27047 -0.107432 0.082143 0.078076
0.92656 3.88259 3.51145 -0.025245 -0.003545 0.084927
0.85831 3.73111 10.84176 -0.202398 0.291137 -0.676263
3.37277 3.62283 5.36114 0.017929 0.009520 0.074845
3.32821 3.40124 12.58084 -0.025582 -0.006598 -0.076517
1.20356 6.15965 8.95365 -0.041084 -0.159993 0.093613
3.64701 6.09212 7.18926 0.034552 0.016764 0.112629
3.05818 5.81467 14.36608 0.099455 0.130828 0.015674
1.05408 8.74028 3.43899 0.016454 0.001007 0.093290
0.80825 8.54511 10.86511 0.140068 0.045380 -0.106559
3.45220 8.50379 5.35799 -0.001882 -0.042968 0.094995
3.30646 8.20916 12.61543 -0.038625 -0.064336 0.058468
6.03615 1.69686 9.06506 0.066155 -0.087768 -0.224020
8.42030 0.97298 7.22532 0.070891 0.003968 0.000867
7.88893 1.21536 14.47518 0.082986 0.023585 -0.013727
5.76205 3.60490 3.48479 0.012263 0.020118 0.081058
5.79472 4.14746 10.80471 -0.201790 0.894605 -0.316696
8.20043 3.39586 5.38124 0.033970 -0.001709 0.100191
8.11422 3.45257 12.56185 -0.025081 0.008211 0.004330
6.10805 6.62384 9.02796 -0.055638 -0.079560 0.115510
8.48264 5.90085 7.15209 -0.011895 0.030346 0.091086
7.92975 6.43873 15.32263 -0.019230 -0.017351 0.074348
5.83325 8.48218 3.46283 -0.000758 0.013760 0.087543
5.69748 9.02149 10.85720 0.349438 -0.650381 0.502676
8.29882 8.29484 5.30974 0.010763 -0.016933 0.126852
8.13199 8.34838 12.78119 0.105054 0.058559 -0.007266
9.38954 3.80409 15.24666 0.007364 -0.009923 -0.018180
5.25853 2.17782 15.30168 -0.036360 0.066645 0.076210
5.96034 4.81726 16.89702 0.103713 0.073250 0.131159
0.64439 0.17696 2.42622 -0.011044 -0.009347 -0.032582
0.74100 0.30869 10.27768 -0.136638 0.050685 -0.161131
2.88448 2.37469 6.29324 -0.004858 0.041777 -0.022010
2.96396 1.82698 12.93555 0.028189 -0.042234 0.028690
1.45151 2.64674 2.52576 0.005988 0.007796 -0.041576
1.46876 2.72366 9.72716 -0.032529 -0.083587 -0.059255
4.02164 4.79926 6.28100 0.009030 -0.110534 -0.060557
3.41986 4.29702 13.93860 0.011406 -0.012987 0.033710
4.47974 3.03892 4.31776 0.056385 -0.021559 -0.051678
4.31661 3.68215 11.26569 -0.477400 -0.686725 1.299334
2.11706 4.27240 4.55941 -0.071806 0.018664 -0.055250
1.87748 3.95302 12.04703 0.001966 -0.009397 -0.001682
2.55190 0.71329 8.35220 0.043092 0.001629 -0.031029
1.45658 0.71658 14.91994 0.004805 -0.020814 -0.071646
0.08341 1.43866 7.87971 -0.021261 0.030755 -0.047284
8.73020 2.27277 15.42647 -0.050709 -0.001280 -0.013710
0.44175 5.09899 2.57529 0.004408 -0.002371 -0.019126
0.63773 5.16482 10.10864 -0.232685 0.112333 -0.325041
2.95125 7.26048 6.28911 -0.024447 0.084138 -0.069262
3.59184 6.69844 13.09372 -0.024564 -0.031078 0.064172
1.56248 7.45987 2.50371 0.001898 -0.012633 -0.033685
1.35048 7.61258 9.66019 -0.016545 0.092735 0.102946
4.05657 9.69745 6.29069 0.017409 -0.063010 -0.044131
3.63535 9.20039 13.86899 0.022003 -0.098612 -0.060183
4.59099 7.91576 4.35308 0.062500 0.008184 -0.044842
4.23281 8.50859 11.33557 0.397892 0.282106 -0.480726
2.22236 9.13945 4.50719 -0.069388 0.020672 -0.057031
1.75967 8.48560 12.18146 0.086351 -0.012144 0.053466
2.64685 5.65476 8.40204 0.018546 0.022931 -0.052690
0.22681 6.28753 7.66557 0.011326 0.047545 -0.047490
9.03708 5.30580 15.88888 0.034440 -0.032885 -0.019762
5.38392 9.65427 2.45359 0.028584 -0.019267 -0.028702
5.55520 0.81078 10.34841 0.082251 -0.045330 0.245901
7.91224 1.92803 6.01403 -0.024149 0.063673 -0.029043
7.59804 1.97125 13.04400 -0.012832 0.003577 -0.011507
6.28554 2.33641 2.54176 -0.007023 -0.005685 -0.033482
6.36658 3.19261 9.61539 0.063100 -0.050905 0.199552
8.51294 4.36385 6.64820 -0.006256 -0.107673 -0.089518
8.92363 4.19828 13.73281 0.029312 0.017657 0.044620
9.44878 3.23774 4.36018 0.093941 -0.016652 -0.078542
9.16950 3.21020 11.41731 1.070295 -0.323401 -1.707002
6.92645 3.97821 4.56292 -0.072116 0.021697 -0.052187
6.82858 4.26499 12.05576 0.003393 -0.001151 0.014668
7.34095 0.97883 8.43504 -0.101578 0.032061 0.067241
6.47522 1.02935 15.30248 0.047496 -0.068230 -0.013849
4.89956 1.84076 7.92183 0.039434 0.015813 0.054137
3.80648 1.48288 15.53039 -0.000974 -0.039144 -0.005739
5.34721 4.79373 2.48188 0.013759 0.008892 -0.047328
5.67529 5.67096 10.26805 -0.192622 0.030728 -0.327298
7.99725 6.80777 5.89551 -0.018825 0.076129 -0.069678
8.02529 7.01565 13.76316 0.003136 0.008181 -0.017941
6.32564 7.19929 2.52386 0.009386 0.001843 -0.030506
6.26555 8.12359 9.63228 -0.018834 0.121815 -0.047478
8.61515 9.23336 6.60173 0.006153 -0.074273 -0.060763
8.57995 9.54745 13.93428 -0.008293 0.008862 -0.031136
9.54610 8.16156 4.28925 0.094178 -0.005345 -0.073765
9.07397 8.10290 11.39116 -1.017921 0.240719 2.094323
7.02883 8.89158 4.49465 -0.085573 0.052773 -0.076931
6.70200 8.85170 12.16899 -0.059499 0.023864 -0.022083
7.51065 6.08997 8.43386 0.000226 -0.014642 -0.029639
6.50344 5.68794 15.59749 0.014067 -0.056907 0.026674
5.01577 6.66898 7.83504 -0.033762 0.016348 -0.082839
3.91510 6.00188 15.73458 0.020965 -0.035605 -0.276301
5.41540 3.36351 16.38251 0.044550 -0.102929 -0.058730
5.26322 2.71138 13.73858 -0.029704 0.049039 -0.041059
8.15782 7.65888 16.40012 0.023182 0.004242 -0.009063
1.17505 3.59655 15.75212 -0.030515 -0.022986 -0.008316
1.52021 6.32296 14.57911 -0.042367 0.009494 -0.043222
7.22449 4.41371 17.89971 -0.033047 -0.034021 -0.061160
4.91056 5.59673 17.92718 0.092065 -0.065528 -0.136381
0.95210 1.12076 2.52247 -0.001015 -0.003473 0.005020
1.89314 2.93082 1.70904 0.006765 -0.012144 0.018146
0.88183 5.99330 2.57623 -0.000503 -0.007353 0.010367
1.99364 7.70856 1.66965 0.000994 -0.009855 0.033690
5.71907 0.84666 2.54068 0.001013 -0.012854 -0.012683
6.66177 2.60193 1.68657 0.001545 -0.006287 0.023109
5.72170 5.71592 2.54705 0.005396 -0.006240 0.007760
6.71525 7.45201 1.67072 0.007587 -0.012751 0.030059
5.95547 2.27374 13.19517 0.063990 0.009901 -0.041366
0.77393 0.15917 14.49378 0.042528 0.040407 0.014400
7.53843 8.40602 16.34407 0.027359 0.014072 0.018212
1.44056 2.65343 15.78306 0.004541 0.034760 -0.000699
1.04892 6.02503 15.38020 -0.051465 0.012007 0.004522
7.93955 5.06720 17.95891 0.110831 -0.022047 -0.010758
5.25007 5.56352 18.83556 0.040206 -0.043220 0.106243
3.59085 6.45263 16.52057 -0.130325 0.152168 0.233582
-----------------------------------------------------------------------------------
total drift: 0.027227 -0.030629 0.063469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5215778109 eV
energy without entropy= -846.6715158870 energy(sigma->0) = -846.57155717
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.982 0.499 2.112
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.014
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.508 2.132
11 0.627 0.983 0.505 2.115
12 0.621 0.986 0.519 2.126
13 0.619 0.974 0.508 2.102
14 0.628 0.999 0.527 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.012
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.424 1.904
29 0.622 0.951 0.469 2.042
30 0.624 0.970 0.492 2.086
31 0.617 0.938 0.461 2.017
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 4.215
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 3.000 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.239 2.968 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.990 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
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 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.007 4.200
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 2.964 0.004 4.197
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 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.987 0.010 4.237
95 1.228 3.001 0.004 4.233
96 1.246 2.979 0.011 4.236
97 1.244 2.953 0.011 4.208
98 1.246 2.956 0.011 4.213
99 1.244 2.962 0.010 4.216
100 1.245 2.952 0.011 4.207
101 1.248 2.945 0.011 4.204
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
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 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.29 16.10 363.53
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1080.143
User time (sec): 874.682
System time (sec): 205.461
Elapsed time (sec): 1080.473
Maximum memory used (kb): 947988.
Average memory used (kb): N/A
Minor page faults: 341667
Major page faults: 0
Voluntary context switches: 24192