iterations/neb0_image08_iter69_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 21:57:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.613- 94 1.62 39 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.660 0.654- 92 1.64 97 1.64 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.610 0.495 0.721- 95 1.64 92 1.65 100 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 0.188 0.552- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.352 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.370 0.688 0.559- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.869 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.928 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.105 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.151 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.687 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.665- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.97 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.541 0.278 0.586- 110 0.99 30 1.66
97 0.836 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.739 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.576 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 0.232 0.563- 96 0.99
111 0.080 0.017 0.619- 45 0.98
112 0.772 0.862 0.697- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.813 0.519 0.767- 100 0.97
116 0.538 0.571 0.804- 101 0.97
117 0.369 0.664 0.705- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302607460 0.089796510 0.609318530
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341286410 0.349468940 0.536873370
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314862490 0.597314410 0.613482250
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339636640 0.842248500 0.538542710
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810348510 0.124211260 0.617685000
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832747660 0.354177340 0.536244460
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813303630 0.659614720 0.654079690
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834856440 0.856601410 0.545512280
0.963607400 0.389576750 0.650784240
0.540158680 0.223535020 0.653183920
0.610021670 0.495298280 0.721070600
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303923990 0.187940270 0.552431430
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351988870 0.441573370 0.594860310
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192523860 0.406017230 0.514219400
0.261885800 0.073200270 0.356510000
0.149972320 0.073667380 0.636984540
0.008559350 0.147641230 0.336342060
0.896343880 0.232318350 0.658289220
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.369855170 0.688020070 0.559457180
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373200160 0.944583330 0.591656810
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180734860 0.869384360 0.520015250
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927551890 0.543493300 0.678284430
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780248680 0.201572880 0.556562220
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916192880 0.430290140 0.586255220
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700840800 0.437543690 0.514623030
0.753356380 0.100451130 0.360046030
0.665401730 0.105017010 0.653196690
0.502812360 0.188906410 0.338139770
0.391459050 0.151259340 0.663067560
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823264650 0.719490050 0.587396410
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880303310 0.978983890 0.594729010
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687476520 0.908252070 0.519383240
0.770772090 0.624976230 0.359995680
0.666940590 0.581897970 0.665196860
0.514737690 0.684396840 0.334435130
0.401636990 0.615231180 0.671919400
0.555371980 0.344824600 0.699282990
0.540842250 0.277936780 0.586231940
0.835865370 0.785326990 0.699897940
0.120528780 0.368345630 0.672264150
0.156546510 0.648994490 0.622504280
0.738905400 0.452617140 0.763570230
0.504316700 0.575930880 0.765206710
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
0.611561630 0.231950400 0.563049020
0.080340020 0.016612850 0.618694900
0.771823460 0.861530950 0.696851660
0.146990420 0.271416030 0.673546810
0.108400650 0.617827950 0.656708660
0.812518250 0.519069210 0.767039480
0.538359830 0.571478270 0.804209810
0.369383680 0.664359900 0.705487760
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
0.30260746 0.08979651 0.60931853
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34128641 0.34946894 0.53687337
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31486249 0.59731441 0.61348225
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33963664 0.84224850 0.53854271
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81034851 0.12421126 0.61768500
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83274766 0.35417734 0.53624446
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81330363 0.65961472 0.65407969
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83485644 0.85660141 0.54551228
0.96360740 0.38957675 0.65078424
0.54015868 0.22353502 0.65318392
0.61002167 0.49529828 0.72107060
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30392399 0.18794027 0.55243143
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35198887 0.44157337 0.59486031
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19252386 0.40601723 0.51421940
0.26188580 0.07320027 0.35651000
0.14997232 0.07366738 0.63698454
0.00855935 0.14764123 0.33634206
0.89634388 0.23231835 0.65828922
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36985517 0.68802007 0.55945718
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37320016 0.94458333 0.59165681
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18073486 0.86938436 0.52001525
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92755189 0.54349330 0.67828443
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78024868 0.20157288 0.55656222
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91619288 0.43029014 0.58625522
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70084080 0.43754369 0.51462303
0.75335638 0.10045113 0.36004603
0.66540173 0.10501701 0.65319669
0.50281236 0.18890641 0.33813977
0.39145905 0.15125934 0.66306756
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82326465 0.71949005 0.58739641
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88030331 0.97898389 0.59472901
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68747652 0.90825207 0.51938324
0.77077209 0.62497623 0.35999568
0.66694059 0.58189797 0.66519686
0.51473769 0.68439684 0.33443513
0.40163699 0.61523118 0.67191940
0.55537198 0.34482460 0.69928299
0.54084225 0.27793678 0.58623194
0.83586537 0.78532699 0.69989794
0.12052878 0.36834563 0.67226415
0.15654651 0.64899449 0.62250428
0.73890540 0.45261714 0.76357023
0.50431670 0.57593088 0.76520671
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
0.61156163 0.23195040 0.56304902
0.08034002 0.01661285 0.61869490
0.77182346 0.86153095 0.69685166
0.14699042 0.27141603 0.67354681
0.10840065 0.61782795 0.65670866
0.81251825 0.51906921 0.76703948
0.53835983 0.57147827 0.80420981
0.36938368 0.66435990 0.70548776
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94870392 0.87500593 14.27491954
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32560399 3.40533718 12.57769751
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06812086 5.82042275 14.37246584
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30952810 8.20713890 12.61680628
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89629519 1.21035427 14.47092652
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11455968 3.45121734 12.56296361
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92509083 6.42749691 15.32356967
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13510831 8.34699825 12.78008713
9.38969886 3.79616052 15.24636492
5.26347903 2.17819677 15.30258386
5.94424636 4.82634494 16.89301127
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96153261 1.83135013 12.94218676
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42989219 4.30283222 13.93619699
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87601410 3.95636181 12.04696755
2.55189904 0.71328685 8.35220220
1.46137828 0.71783852 14.92306997
0.08340505 1.43866339 7.87971415
8.73426160 2.26378434 15.42218919
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.60398713 6.70428773 13.10678379
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63658178 9.20432223 13.86114641
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76113831 8.47155941 12.18275087
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03836243 5.29597263 15.89063058
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60299282 1.96419065 13.03896159
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92767660 4.19288482 13.73459969
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82921702 4.26356573 12.05642367
7.34094564 0.97882796 8.43504318
6.48388739 1.02331935 15.30288303
4.89956454 1.84076451 7.92183033
3.81450225 1.47391941 15.53413461
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02215419 7.01094128 13.76133513
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57795715 9.53953230 13.93312093
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69899120 8.85029881 12.16794434
7.51064989 6.08996838 8.43386359
6.49888253 5.67020003 15.58401917
5.01576877 6.66898182 7.83503921
3.91367935 5.99500949 15.74151269
5.41172229 3.36008125 16.38257812
5.27013995 2.70830492 13.73405430
8.14493964 7.65247750 16.39698497
1.17447100 3.58927769 15.74958938
1.52543929 6.32400999 14.58383107
7.20013067 4.41044625 17.88867901
4.91422331 5.61205479 17.92701794
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
5.95925222 2.26019892 13.19093226
0.78285886 0.16188093 14.49458613
7.52089478 8.39503327 16.32561770
1.43232169 2.64476465 15.77963913
1.05629062 6.02031325 15.38516034
7.91743783 5.05797648 17.96995548
5.24595046 5.56866714 18.84077008
3.59939278 6.47373546 16.52794149
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236986E+04 (-0.2386352E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -76199.74729000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98151695
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00829967
eigenvalues EBANDS = -1930.43917979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.98590645 eV
energy without entropy = 4236.99420612 energy(sigma->0) = 4236.98867300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4667023E+04 (-0.4568354E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -76199.74729000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98151695
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01144966
eigenvalues EBANDS = -6597.48147928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.03664372 eV
energy without entropy = -430.04809338 energy(sigma->0) = -430.04046027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129800E+03 (-0.5108318E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -76199.74729000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98151695
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18332601
eigenvalues EBANDS = -7110.63330853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01659662 eV
energy without entropy = -943.19992263 energy(sigma->0) = -943.07770529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217011E+02 (-0.1212526E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -76199.74729000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98151695
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18705741
eigenvalues EBANDS = -7122.80715316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18670985 eV
energy without entropy = -955.37376726 energy(sigma->0) = -955.24906232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3988221E+00 (-0.3982872E+00)
number of electron 560.0000456 magnetization
augmentation part 51.8867365 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -76199.74729000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98151695
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18682852
eigenvalues EBANDS = -7123.20574633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58553191 eV
energy without entropy = -955.77236043 energy(sigma->0) = -955.64780808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1080042E+03 (-0.4715903E+02)
number of electron 560.0000384 magnetization
augmentation part 42.2484345 magnetization
Broyden mixing:
rms(total) = 0.37625E+01 rms(broyden)= 0.37601E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -77525.53112740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83398462
PAW double counting = 45902.53414050 -45505.90706149
entropy T*S EENTRO = 0.06366463
eigenvalues EBANDS = -5749.43132842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58131402 eV
energy without entropy = -847.64497865 energy(sigma->0) = -847.60253557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5872628E+00 (-0.1479703E+01)
number of electron 560.0000384 magnetization
augmentation part 41.5635790 magnetization
Broyden mixing:
rms(total) = 0.14781E+01 rms(broyden)= 0.14779E+01
rms(prec ) = 0.15077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.2860 1.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -77744.13045677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98980371
PAW double counting = 65510.58983985 -65113.64597992
entropy T*S EENTRO = 0.09534635
eigenvalues EBANDS = -5541.74901797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99405122 eV
energy without entropy = -847.08939756 energy(sigma->0) = -847.02583333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3291645E+00 (-0.1683809E+00)
number of electron 560.0000387 magnetization
augmentation part 41.7853732 magnetization
Broyden mixing:
rms(total) = 0.60340E+00 rms(broyden)= 0.60332E+00
rms(prec ) = 0.62331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
1.0761 1.0761 2.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -77857.58218561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.04533205
PAW double counting = 75902.89867091 -75505.97837647
entropy T*S EENTRO = 0.03747964
eigenvalues EBANDS = -5431.94222075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66488669 eV
energy without entropy = -846.70236632 energy(sigma->0) = -846.67737990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.6520313E-01 (-0.8019821E-01)
number of electron 560.0000385 magnetization
augmentation part 41.7048780 magnetization
Broyden mixing:
rms(total) = 0.15377E+00 rms(broyden)= 0.15351E+00
rms(prec ) = 0.16845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
2.4842 1.1228 1.1228 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -77982.22221375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20428072
PAW double counting = 82750.16753833 -82353.80999595
entropy T*S EENTRO = 0.03793721
eigenvalues EBANDS = -5311.83364366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59968356 eV
energy without entropy = -846.63762077 energy(sigma->0) = -846.61232929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.4959498E-01 (-0.1591150E-01)
number of electron 560.0000384 magnetization
augmentation part 41.6749587 magnetization
Broyden mixing:
rms(total) = 0.12814E+00 rms(broyden)= 0.12787E+00
rms(prec ) = 0.14651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
2.4950 1.1745 1.1089 0.7310 0.7310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78010.58787980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17073326
PAW double counting = 83226.34371224 -82830.00419836
entropy T*S EENTRO = 0.10228189
eigenvalues EBANDS = -5284.43115134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55008858 eV
energy without entropy = -846.65237046 energy(sigma->0) = -846.58418254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.3623067E-01 (-0.1245066E-01)
number of electron 560.0000386 magnetization
augmentation part 41.6782178 magnetization
Broyden mixing:
rms(total) = 0.93973E-01 rms(broyden)= 0.93613E-01
rms(prec ) = 0.10628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.5402 1.2104 1.1083 0.7783 0.7783 0.5226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78014.78965629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27724443
PAW double counting = 83074.60719267 -82678.22427823
entropy T*S EENTRO = 0.13368396
eigenvalues EBANDS = -5280.37445799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51385791 eV
energy without entropy = -846.64754187 energy(sigma->0) = -846.55841923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5980502E-05 (-0.1101594E-01)
number of electron 560.0000385 magnetization
augmentation part 41.6753456 magnetization
Broyden mixing:
rms(total) = 0.71010E-01 rms(broyden)= 0.70643E-01
rms(prec ) = 0.90118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.5325 1.6495 0.9829 0.9829 0.8013 0.8013 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78026.56318661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46562784
PAW double counting = 83041.44398506 -82645.03075222
entropy T*S EENTRO = 0.13423827
eigenvalues EBANDS = -5268.82017781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51385193 eV
energy without entropy = -846.64809021 energy(sigma->0) = -846.55859802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5941159E-02 (-0.9477946E-02)
number of electron 560.0000384 magnetization
augmentation part 41.6752615 magnetization
Broyden mixing:
rms(total) = 0.86924E-01 rms(broyden)= 0.86337E-01
rms(prec ) = 0.10561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
2.5532 1.5092 1.0360 0.8419 0.8419 0.7308 0.4979 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78038.35019177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60207130
PAW double counting = 82769.61517999 -82373.14658266
entropy T*S EENTRO = 0.14133829
eigenvalues EBANDS = -5257.22613947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50791077 eV
energy without entropy = -846.64924906 energy(sigma->0) = -846.55502354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.8423464E-02 (-0.3350835E-02)
number of electron 560.0000385 magnetization
augmentation part 41.6722620 magnetization
Broyden mixing:
rms(total) = 0.30878E-01 rms(broyden)= 0.30384E-01
rms(prec ) = 0.41992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.5300 2.1161 0.9989 0.9989 0.8611 0.8611 0.5745 0.5745 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78041.22500247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62448108
PAW double counting = 82787.05015760 -82390.57970095
entropy T*S EENTRO = 0.14209776
eigenvalues EBANDS = -5254.36793386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49948731 eV
energy without entropy = -846.64158507 energy(sigma->0) = -846.54685323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1685037E-02 (-0.1241377E-02)
number of electron 560.0000385 magnetization
augmentation part 41.6737277 magnetization
Broyden mixing:
rms(total) = 0.32522E-01 rms(broyden)= 0.32381E-01
rms(prec ) = 0.44773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0941
2.5010 2.5010 0.8826 0.8826 1.0515 1.0515 0.8204 0.5017 0.5017 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78056.74647434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72534628
PAW double counting = 82542.58896216 -82146.05700027
entropy T*S EENTRO = 0.14577731
eigenvalues EBANDS = -5239.01082696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49780227 eV
energy without entropy = -846.64357958 energy(sigma->0) = -846.54639471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1383230E-02 (-0.7797956E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6731863 magnetization
Broyden mixing:
rms(total) = 0.21564E-01 rms(broyden)= 0.21506E-01
rms(prec ) = 0.30091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0682
2.5324 2.5324 1.0091 1.0091 1.0594 1.0594 0.6169 0.6169 0.5325 0.5325
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78066.72456223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78383282
PAW double counting = 82451.99282881 -82055.43442244
entropy T*S EENTRO = 0.14709672
eigenvalues EBANDS = -5229.11760625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49641904 eV
energy without entropy = -846.64351576 energy(sigma->0) = -846.54545128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.5765176E-03 (-0.4269064E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6734132 magnetization
Broyden mixing:
rms(total) = 0.15750E-01 rms(broyden)= 0.15628E-01
rms(prec ) = 0.22102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
2.6931 2.5680 1.0351 1.0351 1.1322 1.1322 0.7908 0.5008 0.5008 0.5749
0.5749 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78073.27975901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80270552
PAW double counting = 82445.04352502 -82048.47773582
entropy T*S EENTRO = 0.14877828
eigenvalues EBANDS = -5222.59092309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49699556 eV
energy without entropy = -846.64577384 energy(sigma->0) = -846.54658832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.1494494E-02 (-0.2945991E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6737750 magnetization
Broyden mixing:
rms(total) = 0.14018E-01 rms(broyden)= 0.13933E-01
rms(prec ) = 0.18805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
3.0092 2.6065 1.7425 1.0710 1.0394 1.0394 0.9307 0.9307 0.5760 0.5098
0.5098 0.4218 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78080.67870978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83575313
PAW double counting = 82437.97583562 -82041.39984148
entropy T*S EENTRO = 0.14831907
eigenvalues EBANDS = -5215.23626015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49849005 eV
energy without entropy = -846.64680912 energy(sigma->0) = -846.54792974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.4044835E-02 (-0.4189139E-03)
number of electron 560.0000384 magnetization
augmentation part 41.6730203 magnetization
Broyden mixing:
rms(total) = 0.13404E-01 rms(broyden)= 0.13287E-01
rms(prec ) = 0.16232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
3.4493 2.5833 1.8456 1.0699 1.0678 1.0678 0.9510 0.9510 0.6169 0.6169
0.5164 0.5164 0.2492 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78092.29596985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87335991
PAW double counting = 82463.85312248 -82067.27331899
entropy T*S EENTRO = 0.15078136
eigenvalues EBANDS = -5203.66692334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50253489 eV
energy without entropy = -846.65331625 energy(sigma->0) = -846.55279534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1789261E-02 (-0.1310163E-03)
number of electron 560.0000385 magnetization
augmentation part 41.6726648 magnetization
Broyden mixing:
rms(total) = 0.65762E-02 rms(broyden)= 0.65486E-02
rms(prec ) = 0.83643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
3.8683 2.5918 2.1834 1.0336 1.0336 1.0379 1.0379 1.0209 0.7155 0.7155
0.4974 0.4974 0.4785 0.2492 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78096.19974075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88821015
PAW double counting = 82468.91289380 -82072.33297968
entropy T*S EENTRO = 0.15092667
eigenvalues EBANDS = -5199.78004788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50432415 eV
energy without entropy = -846.65525083 energy(sigma->0) = -846.55463304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2212020E-02 (-0.3728138E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6722893 magnetization
Broyden mixing:
rms(total) = 0.47176E-02 rms(broyden)= 0.46934E-02
rms(prec ) = 0.61613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
4.8963 2.6044 2.3513 1.1411 1.1411 0.9303 0.9303 1.0742 0.8281 0.8281
0.8174 0.5051 0.5051 0.5077 0.2492 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78099.85635067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89568873
PAW double counting = 82491.24371331 -82094.66770337
entropy T*S EENTRO = 0.15102418
eigenvalues EBANDS = -5196.12932188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50653617 eV
energy without entropy = -846.65756035 energy(sigma->0) = -846.55687756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1932095E-02 (-0.2750508E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6720136 magnetization
Broyden mixing:
rms(total) = 0.30766E-02 rms(broyden)= 0.30470E-02
rms(prec ) = 0.37031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
5.6901 2.6453 2.3339 1.7553 1.0355 1.0355 1.0474 1.0474 0.8005 0.8005
0.7952 0.6725 0.5052 0.5052 0.4996 0.2492 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78102.90660301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90068524
PAW double counting = 82501.01335283 -82104.43993772
entropy T*S EENTRO = 0.15099870
eigenvalues EBANDS = -5193.08337784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50846826 eV
energy without entropy = -846.65946696 energy(sigma->0) = -846.55880116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6857347E-03 (-0.1048034E-04)
number of electron 560.0000385 magnetization
augmentation part 41.6719419 magnetization
Broyden mixing:
rms(total) = 0.21140E-02 rms(broyden)= 0.21039E-02
rms(prec ) = 0.25465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
6.1822 2.7540 2.4445 1.7898 1.1057 1.1057 0.8590 0.8590 0.9967 0.9967
0.9630 0.5021 0.5021 0.6266 0.5236 0.5236 0.2492 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78103.84820009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90022729
PAW double counting = 82500.17789833 -82103.60511336
entropy T*S EENTRO = 0.15100596
eigenvalues EBANDS = -5192.14138567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50915400 eV
energy without entropy = -846.66015995 energy(sigma->0) = -846.55948932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.4103501E-03 (-0.2829403E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6720091 magnetization
Broyden mixing:
rms(total) = 0.12440E-02 rms(broyden)= 0.12334E-02
rms(prec ) = 0.15606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
6.5596 2.9627 2.5546 2.0187 1.1908 1.1908 1.0634 1.0634 1.0754 0.8554
0.8554 0.6948 0.6948 0.5036 0.5036 0.5878 0.5049 0.2492 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78104.23204573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89781903
PAW double counting = 82501.43099745 -82104.85894586
entropy T*S EENTRO = 0.15092515
eigenvalues EBANDS = -5191.75472793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50956435 eV
energy without entropy = -846.66048950 energy(sigma->0) = -846.55987273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.3258701E-03 (-0.2437867E-05)
number of electron 560.0000385 magnetization
augmentation part 41.6721045 magnetization
Broyden mixing:
rms(total) = 0.82307E-03 rms(broyden)= 0.82074E-03
rms(prec ) = 0.10436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
7.1256 3.1850 2.5507 2.2937 1.3165 1.0692 1.0692 1.0757 1.0757 0.8619
0.8619 0.8683 0.7260 0.7260 0.5036 0.5036 0.6259 0.4987 0.2492 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78104.50554901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89671600
PAW double counting = 82501.18680755 -82104.61506315
entropy T*S EENTRO = 0.15087137
eigenvalues EBANDS = -5191.48008651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50989022 eV
energy without entropy = -846.66076159 energy(sigma->0) = -846.56018068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1350790E-03 (-0.9373562E-06)
number of electron 560.0000385 magnetization
augmentation part 41.6720930 magnetization
Broyden mixing:
rms(total) = 0.46777E-03 rms(broyden)= 0.46391E-03
rms(prec ) = 0.56310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
7.4518 3.3376 2.5831 2.2169 1.9676 1.0877 1.0877 0.9851 0.9851 0.9483
0.9483 0.8624 0.8624 0.7152 0.7152 0.5036 0.5036 0.6001 0.5011 0.2492
0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78104.58828556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89668033
PAW double counting = 82499.73510180 -82103.16325463
entropy T*S EENTRO = 0.15079483
eigenvalues EBANDS = -5191.39747561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51002530 eV
energy without entropy = -846.66082013 energy(sigma->0) = -846.56029024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5596351E-04 (-0.5128824E-06)
number of electron 560.0000385 magnetization
augmentation part 41.6720789 magnetization
Broyden mixing:
rms(total) = 0.31716E-03 rms(broyden)= 0.31641E-03
rms(prec ) = 0.37111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
7.6848 3.6814 2.5534 2.2950 2.2950 1.1563 1.1563 1.0878 1.0878 0.9590
0.9590 0.8438 0.8438 0.7360 0.7360 0.7639 0.5036 0.5036 0.6180 0.5000
0.2492 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78104.61671542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89679401
PAW double counting = 82499.48820756 -82102.91611104
entropy T*S EENTRO = 0.15075079
eigenvalues EBANDS = -5191.36942070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51008126 eV
energy without entropy = -846.66083206 energy(sigma->0) = -846.56033153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3104055E-04 (-0.2181187E-06)
number of electron 560.0000385 magnetization
augmentation part 41.6720802 magnetization
Broyden mixing:
rms(total) = 0.20706E-03 rms(broyden)= 0.20670E-03
rms(prec ) = 0.25422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
7.7938 3.7975 2.6275 2.6275 1.9423 1.3077 1.3077 1.0859 1.0859 1.0291
1.0291 0.8672 0.8672 0.8679 0.8679 0.7231 0.7231 0.5036 0.5036 0.6046
0.2492 0.5005 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78104.61409769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89679366
PAW double counting = 82499.25922993 -82102.68700856
entropy T*S EENTRO = 0.15072137
eigenvalues EBANDS = -5191.37216455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51011230 eV
energy without entropy = -846.66083368 energy(sigma->0) = -846.56035276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8436757E-05 (-0.1208540E-06)
number of electron 560.0000385 magnetization
augmentation part 41.6720802 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.13924255
-Hartree energ DENC = -78104.62731537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89712422
PAW double counting = 82498.75018010 -82102.17783665
entropy T*S EENTRO = 0.15071562
eigenvalues EBANDS = -5191.35940220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51012074 eV
energy without entropy = -846.66083636 energy(sigma->0) = -846.56035928
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.0965 2 -90.1121 3 -90.1393 4 -89.9215 5 -89.9575
6 -90.1066 7 -90.2591 8 -90.0492 9 -90.0640 10 -89.6174
11 -89.9210 12 -90.2162 13 -90.1039 14 -90.0086 15 -90.2175
16 -90.0746 17 -90.9590 18 -89.9250 19 -90.1868 20 -90.0762
21 -90.2582 22 -90.0058 23 -89.9989 24 -90.5288 25 -89.9262
26 -90.3172 27 -90.0875 28 -91.0894 29 -90.6176 30 -90.4392
31 -90.1845 32 -75.4758 33 -76.0799 34 -75.9873 35 -76.0231
36 -76.4691 37 -75.9566 38 -75.9800 39 -75.6263 40 -75.9885
41 -76.1276 42 -76.0093 43 -75.7374 44 -75.9755 45 -76.2417
46 -75.9540 47 -76.5018 48 -75.4583 49 -75.9355 50 -75.9396
51 -75.8476 52 -76.4561 53 -76.0725 54 -75.9978 55 -76.0993
56 -75.9953 57 -76.0867 58 -76.0051 59 -76.1496 60 -75.9410
61 -75.9138 62 -76.3292 63 -75.4649 64 -76.2550 65 -75.9501
66 -76.7021 67 -76.5014 68 -76.2003 69 -75.9503 70 -76.3866
71 -76.0089 72 -76.1988 73 -76.0020 74 -76.3320 75 -76.0137
76 -76.4808 77 -76.0629 78 -76.1881 79 -75.4625 80 -75.8693
81 -75.9303 82 -76.3440 83 -76.5070 84 -75.9766 85 -75.9812
86 -76.7112 87 -76.0186 88 -76.3245 89 -76.0147 90 -76.2264
91 -75.9458 92 -75.9865 93 -75.9563 94 -75.8153 95 -76.2498
96 -76.2630 97 -76.1600 98 -76.1628 99 -75.7194 100 -75.7177
101 -76.0403 102 -38.9550 103 -40.6991 104 -38.9684 105 -40.6789
106 -38.9373 107 -40.7251 108 -38.9554 109 -40.7328 110 -40.2089
111 -40.2410 112 -40.4301 113 -40.0444 114 -39.8228 115 -40.0762
116 -40.2868 117 -39.9829
E-fermi : -2.3065 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1885 2.00000
2 -21.6812 2.00000
3 -21.6204 2.00000
4 -21.5198 2.00000
5 -21.4889 2.00000
6 -21.3748 2.00000
7 -21.3710 2.00000
8 -21.3468 2.00000
9 -21.3151 2.00000
10 -21.2761 2.00000
11 -21.2686 2.00000
12 -21.2517 2.00000
13 -21.1850 2.00000
14 -21.1089 2.00000
15 -21.0222 2.00000
16 -20.9617 2.00000
17 -20.9231 2.00000
18 -20.9095 2.00000
19 -20.8327 2.00000
20 -20.8130 2.00000
21 -20.7714 2.00000
22 -20.7650 2.00000
23 -20.7493 2.00000
24 -20.6902 2.00000
25 -20.5847 2.00000
26 -20.5085 2.00000
27 -20.4485 2.00000
28 -20.4058 2.00000
29 -20.3451 2.00000
30 -20.3241 2.00000
31 -20.3094 2.00000
32 -20.2769 2.00000
33 -20.2473 2.00000
34 -20.1840 2.00000
35 -20.1746 2.00000
36 -20.1173 2.00000
37 -20.0847 2.00000
38 -20.0719 2.00000
39 -20.0541 2.00000
40 -20.0227 2.00000
41 -19.9879 2.00000
42 -19.9313 2.00000
43 -19.9187 2.00000
44 -19.9050 2.00000
45 -19.8696 2.00000
46 -19.8361 2.00000
47 -19.8234 2.00000
48 -19.7980 2.00000
49 -19.7733 2.00000
50 -19.7359 2.00000
51 -19.7323 2.00000
52 -19.7154 2.00000
53 -19.7030 2.00000
54 -19.6870 2.00000
55 -19.6696 2.00000
56 -19.6678 2.00000
57 -19.6639 2.00000
58 -19.6500 2.00000
59 -19.6376 2.00000
60 -19.6366 2.00000
61 -19.6302 2.00000
62 -19.6195 2.00000
63 -19.6161 2.00000
64 -19.6007 2.00000
65 -19.5826 2.00000
66 -19.5689 2.00000
67 -19.5577 2.00000
68 -19.5496 2.00000
69 -19.5464 2.00000
70 -19.4007 2.00000
71 -11.5282 2.00000
72 -11.0975 2.00000
73 -11.0111 2.00000
74 -10.7634 2.00000
75 -10.7579 2.00000
76 -10.7140 2.00000
77 -10.6967 2.00000
78 -10.6587 2.00000
79 -10.6234 2.00000
80 -10.5068 2.00000
81 -10.3311 2.00000
82 -9.9668 2.00000
83 -9.9515 2.00000
84 -9.8888 2.00000
85 -9.7779 2.00000
86 -9.7566 2.00000
87 -9.7435 2.00000
88 -9.6910 2.00000
89 -9.6806 2.00000
90 -9.5851 2.00000
91 -9.5583 2.00000
92 -9.2575 2.00000
93 -9.0003 2.00000
94 -8.8994 2.00000
95 -8.8621 2.00000
96 -8.7959 2.00000
97 -8.7401 2.00000
98 -8.7175 2.00000
99 -8.6257 2.00000
100 -8.6046 2.00000
101 -8.5582 2.00000
102 -8.5080 2.00000
103 -8.4189 2.00000
104 -8.3233 2.00000
105 -8.2864 2.00000
106 -8.2395 2.00000
107 -8.1608 2.00000
108 -8.1121 2.00000
109 -8.0231 2.00000
110 -8.0168 2.00000
111 -8.0073 2.00000
112 -7.9876 2.00000
113 -7.8990 2.00000
114 -7.8811 2.00000
115 -7.8758 2.00000
116 -7.8251 2.00000
117 -7.8170 2.00000
118 -7.8002 2.00000
119 -7.7461 2.00000
120 -7.7165 2.00000
121 -7.6897 2.00000
122 -7.6507 2.00000
123 -7.6421 2.00000
124 -7.6046 2.00000
125 -7.5601 2.00000
126 -7.5316 2.00000
127 -7.5098 2.00000
128 -7.4767 2.00000
129 -7.4490 2.00000
130 -7.4302 2.00000
131 -7.3984 2.00000
132 -7.3966 2.00000
133 -7.3454 2.00000
134 -7.3342 2.00000
135 -7.3292 2.00000
136 -7.2380 2.00000
137 -7.1916 2.00000
138 -7.1760 2.00000
139 -6.9686 2.00000
140 -6.8960 2.00000
141 -6.7233 2.00000
142 -6.3479 2.00000
143 -6.0410 2.00000
144 -5.8145 2.00000
145 -5.7389 2.00000
146 -5.6663 2.00000
147 -5.6610 2.00000
148 -5.5758 2.00000
149 -5.4927 2.00000
150 -5.4670 2.00000
151 -5.4224 2.00000
152 -5.4054 2.00000
153 -5.3791 2.00000
154 -5.3434 2.00000
155 -5.3282 2.00000
156 -5.2793 2.00000
157 -5.2693 2.00000
158 -5.2670 2.00000
159 -5.2402 2.00000
160 -5.2108 2.00000
161 -5.1961 2.00000
162 -5.1551 2.00000
163 -5.1378 2.00000
164 -5.1221 2.00000
165 -5.1051 2.00000
166 -5.0873 2.00000
167 -5.0424 2.00000
168 -4.9932 2.00000
169 -4.9572 2.00000
170 -4.9390 2.00000
171 -4.9146 2.00000
172 -4.9004 2.00000
173 -4.8798 2.00000
174 -4.8320 2.00000
175 -4.8218 2.00000
176 -4.8102 2.00000
177 -4.7779 2.00000
178 -4.7559 2.00000
179 -4.7061 2.00000
180 -4.6880 2.00000
181 -4.6673 2.00000
182 -4.6443 2.00000
183 -4.6375 2.00000
184 -4.6122 2.00000
185 -4.5808 2.00000
186 -4.5575 2.00000
187 -4.5531 2.00000
188 -4.5368 2.00000
189 -4.5299 2.00000
190 -4.5139 2.00000
191 -4.4926 2.00000
192 -4.4388 2.00000
193 -4.4285 2.00000
194 -4.4095 2.00000
195 -4.3926 2.00000
196 -4.3826 2.00000
197 -4.3418 2.00000
198 -4.3326 2.00000
199 -4.3228 2.00000
200 -4.2684 2.00000
201 -4.2412 2.00000
202 -4.2051 2.00000
203 -4.1834 2.00000
204 -4.1568 2.00000
205 -4.1396 2.00000
206 -4.1243 2.00000
207 -4.1107 2.00000
208 -4.0732 2.00000
209 -4.0655 2.00000
210 -4.0476 2.00000
211 -4.0369 2.00000
212 -4.0136 2.00000
213 -3.9699 2.00000
214 -3.9104 2.00000
215 -3.8837 2.00000
216 -3.8662 2.00000
217 -3.8504 2.00000
218 -3.8055 2.00000
219 -3.7877 2.00000
220 -3.7700 2.00000
221 -3.7590 2.00000
222 -3.7383 2.00000
223 -3.7237 2.00000
224 -3.6747 2.00000
225 -3.6590 2.00000
226 -3.6246 2.00000
227 -3.6150 2.00000
228 -3.5977 2.00000
229 -3.5786 2.00000
230 -3.5714 2.00000
231 -3.5569 2.00000
232 -3.5478 2.00000
233 -3.5325 2.00000
234 -3.4853 2.00000
235 -3.4754 2.00000
236 -3.4246 2.00000
237 -3.4154 2.00000
238 -3.4017 2.00000
239 -3.3821 2.00000
240 -3.3648 2.00000
241 -3.3590 2.00000
242 -3.3168 2.00000
243 -3.2957 2.00000
244 -3.2768 2.00000
245 -3.2456 2.00000
246 -3.2147 2.00000
247 -3.1824 2.00000
248 -3.1654 2.00000
249 -3.1543 2.00000
250 -3.1485 2.00000
251 -3.1218 2.00000
252 -3.1089 2.00000
253 -3.0805 2.00000
254 -3.0506 2.00000
255 -3.0252 2.00000
256 -3.0010 2.00001
257 -2.9910 2.00001
258 -2.9604 2.00004
259 -2.9587 2.00004
260 -2.9382 2.00007
261 -2.9352 2.00008
262 -2.9025 2.00021
263 -2.8803 2.00038
264 -2.8564 2.00071
265 -2.8469 2.00090
266 -2.8053 2.00238
267 -2.7496 2.00750
268 -2.7224 2.01225
269 -2.6944 2.01934
270 -2.6567 2.03274
271 -2.6510 2.03516
272 -2.5896 2.06237
273 -2.5495 2.07089
274 -2.5369 2.06913
275 -2.4997 2.04248
276 -2.4906 2.02966
277 -2.4588 1.95911
278 -2.4408 1.89907
279 -2.4072 1.74389
280 -2.3963 1.68176
281 2.6844 -0.00000
282 3.1118 0.00000
283 3.6548 0.00000
284 4.0459 0.00000
285 4.3683 0.00000
286 4.3900 0.00000
287 4.4905 0.00000
288 4.5779 0.00000
289 4.6610 0.00000
290 4.8467 0.00000
291 4.9671 0.00000
292 5.0588 0.00000
293 5.1032 0.00000
294 5.2860 0.00000
295 5.2978 0.00000
296 5.3716 0.00000
297 5.3988 0.00000
298 5.4472 0.00000
299 5.5313 0.00000
300 5.5479 0.00000
301 5.5812 0.00000
302 5.7179 0.00000
303 5.7785 0.00000
304 5.8365 0.00000
305 5.8669 0.00000
306 5.9505 0.00000
307 6.0306 0.00000
308 6.1189 0.00000
309 6.1581 0.00000
310 6.2277 0.00000
311 6.2507 0.00000
312 6.2800 0.00000
313 6.3449 0.00000
314 6.3792 0.00000
315 6.4238 0.00000
316 6.4479 0.00000
317 6.4786 0.00000
318 6.5012 0.00000
319 6.5594 0.00000
320 6.5655 0.00000
321 6.6149 0.00000
322 6.6256 0.00000
323 6.6458 0.00000
324 6.7018 0.00000
325 6.7088 0.00000
326 6.7692 0.00000
327 6.7941 0.00000
328 6.8125 0.00000
329 6.8635 0.00000
330 6.8949 0.00000
331 6.9283 0.00000
332 6.9381 0.00000
333 6.9520 0.00000
334 7.0079 0.00000
335 7.0307 0.00000
336 7.0582 0.00000
337 7.0975 0.00000
338 7.1106 0.00000
339 7.1289 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1685 2.00000
2 -21.7202 2.00000
3 -21.5841 2.00000
4 -21.5283 2.00000
5 -21.4561 2.00000
6 -21.4381 2.00000
7 -21.3993 2.00000
8 -21.3354 2.00000
9 -21.2733 2.00000
10 -21.2576 2.00000
11 -21.2326 2.00000
12 -21.1895 2.00000
13 -21.1514 2.00000
14 -21.1400 2.00000
15 -21.1244 2.00000
16 -21.1097 2.00000
17 -21.0288 2.00000
18 -20.9887 2.00000
19 -20.8093 2.00000
20 -20.7716 2.00000
21 -20.7385 2.00000
22 -20.7232 2.00000
23 -20.6624 2.00000
24 -20.6178 2.00000
25 -20.4979 2.00000
26 -20.4784 2.00000
27 -20.4495 2.00000
28 -20.4293 2.00000
29 -20.4190 2.00000
30 -20.3722 2.00000
31 -20.2707 2.00000
32 -20.2304 2.00000
33 -20.2061 2.00000
34 -20.1757 2.00000
35 -20.1526 2.00000
36 -20.1473 2.00000
37 -20.1104 2.00000
38 -20.0573 2.00000
39 -20.0291 2.00000
40 -20.0125 2.00000
41 -19.9588 2.00000
42 -19.9336 2.00000
43 -19.9055 2.00000
44 -19.8852 2.00000
45 -19.8707 2.00000
46 -19.8552 2.00000
47 -19.8233 2.00000
48 -19.7816 2.00000
49 -19.7762 2.00000
50 -19.7673 2.00000
51 -19.7527 2.00000
52 -19.7238 2.00000
53 -19.7042 2.00000
54 -19.7020 2.00000
55 -19.6857 2.00000
56 -19.6772 2.00000
57 -19.6623 2.00000
58 -19.6563 2.00000
59 -19.6475 2.00000
60 -19.6395 2.00000
61 -19.6362 2.00000
62 -19.6298 2.00000
63 -19.6252 2.00000
64 -19.6102 2.00000
65 -19.5991 2.00000
66 -19.5705 2.00000
67 -19.5600 2.00000
68 -19.5500 2.00000
69 -19.5469 2.00000
70 -19.3972 2.00000
71 -11.2982 2.00000
72 -11.2078 2.00000
73 -11.0002 2.00000
74 -10.9020 2.00000
75 -10.8501 2.00000
76 -10.6956 2.00000
77 -10.5230 2.00000
78 -10.4939 2.00000
79 -10.4502 2.00000
80 -10.4123 2.00000
81 -10.3759 2.00000
82 -10.3348 2.00000
83 -10.3242 2.00000
84 -10.1756 2.00000
85 -9.8464 2.00000
86 -9.8042 2.00000
87 -9.7896 2.00000
88 -9.6633 2.00000
89 -9.3377 2.00000
90 -9.1579 2.00000
91 -9.1287 2.00000
92 -9.0574 2.00000
93 -9.0556 2.00000
94 -9.0275 2.00000
95 -9.0000 2.00000
96 -8.9182 2.00000
97 -8.8856 2.00000
98 -8.7877 2.00000
99 -8.7306 2.00000
100 -8.6845 2.00000
101 -8.6247 2.00000
102 -8.5208 2.00000
103 -8.3670 2.00000
104 -8.3356 2.00000
105 -8.2713 2.00000
106 -8.2054 2.00000
107 -8.1411 2.00000
108 -8.0795 2.00000
109 -8.0430 2.00000
110 -8.0140 2.00000
111 -8.0125 2.00000
112 -8.0022 2.00000
113 -7.9292 2.00000
114 -7.8643 2.00000
115 -7.8365 2.00000
116 -7.8189 2.00000
117 -7.8105 2.00000
118 -7.7691 2.00000
119 -7.7384 2.00000
120 -7.6985 2.00000
121 -7.6667 2.00000
122 -7.6042 2.00000
123 -7.5989 2.00000
124 -7.5658 2.00000
125 -7.5535 2.00000
126 -7.5353 2.00000
127 -7.5073 2.00000
128 -7.4943 2.00000
129 -7.4686 2.00000
130 -7.4398 2.00000
131 -7.4067 2.00000
132 -7.3975 2.00000
133 -7.3682 2.00000
134 -7.3420 2.00000
135 -7.3369 2.00000
136 -7.2797 2.00000
137 -7.2465 2.00000
138 -7.2323 2.00000
139 -6.9340 2.00000
140 -6.8842 2.00000
141 -6.7090 2.00000
142 -6.3958 2.00000
143 -5.9642 2.00000
144 -5.8493 2.00000
145 -5.7126 2.00000
146 -5.6932 2.00000
147 -5.6910 2.00000
148 -5.5718 2.00000
149 -5.5460 2.00000
150 -5.4543 2.00000
151 -5.4413 2.00000
152 -5.4084 2.00000
153 -5.3819 2.00000
154 -5.3539 2.00000
155 -5.3099 2.00000
156 -5.2734 2.00000
157 -5.2236 2.00000
158 -5.2123 2.00000
159 -5.1955 2.00000
160 -5.1791 2.00000
161 -5.1623 2.00000
162 -5.1294 2.00000
163 -5.1211 2.00000
164 -5.0794 2.00000
165 -5.0633 2.00000
166 -5.0583 2.00000
167 -5.0379 2.00000
168 -5.0140 2.00000
169 -4.9711 2.00000
170 -4.9614 2.00000
171 -4.9447 2.00000
172 -4.9257 2.00000
173 -4.9157 2.00000
174 -4.8926 2.00000
175 -4.8774 2.00000
176 -4.8453 2.00000
177 -4.8261 2.00000
178 -4.7573 2.00000
179 -4.7401 2.00000
180 -4.7190 2.00000
181 -4.6923 2.00000
182 -4.6612 2.00000
183 -4.6233 2.00000
184 -4.6022 2.00000
185 -4.5866 2.00000
186 -4.5585 2.00000
187 -4.5481 2.00000
188 -4.5245 2.00000
189 -4.5078 2.00000
190 -4.4652 2.00000
191 -4.4607 2.00000
192 -4.4383 2.00000
193 -4.4221 2.00000
194 -4.4038 2.00000
195 -4.3877 2.00000
196 -4.3632 2.00000
197 -4.3230 2.00000
198 -4.2756 2.00000
199 -4.2707 2.00000
200 -4.2599 2.00000
201 -4.2445 2.00000
202 -4.2033 2.00000
203 -4.1702 2.00000
204 -4.1279 2.00000
205 -4.1082 2.00000
206 -4.0901 2.00000
207 -4.0835 2.00000
208 -4.0388 2.00000
209 -4.0333 2.00000
210 -4.0083 2.00000
211 -3.9917 2.00000
212 -3.9658 2.00000
213 -3.9556 2.00000
214 -3.9486 2.00000
215 -3.9280 2.00000
216 -3.9043 2.00000
217 -3.8821 2.00000
218 -3.8422 2.00000
219 -3.8019 2.00000
220 -3.7907 2.00000
221 -3.7766 2.00000
222 -3.7659 2.00000
223 -3.7362 2.00000
224 -3.7160 2.00000
225 -3.7008 2.00000
226 -3.6896 2.00000
227 -3.6643 2.00000
228 -3.6248 2.00000
229 -3.6115 2.00000
230 -3.6000 2.00000
231 -3.5821 2.00000
232 -3.5655 2.00000
233 -3.5482 2.00000
234 -3.4982 2.00000
235 -3.4886 2.00000
236 -3.4566 2.00000
237 -3.4343 2.00000
238 -3.4132 2.00000
239 -3.3941 2.00000
240 -3.3782 2.00000
241 -3.3280 2.00000
242 -3.2806 2.00000
243 -3.2494 2.00000
244 -3.2397 2.00000
245 -3.2283 2.00000
246 -3.2033 2.00000
247 -3.1692 2.00000
248 -3.1638 2.00000
249 -3.1543 2.00000
250 -3.1330 2.00000
251 -3.0980 2.00000
252 -3.0709 2.00000
253 -3.0616 2.00000
254 -3.0444 2.00000
255 -3.0152 2.00001
256 -2.9965 2.00001
257 -2.9728 2.00003
258 -2.9689 2.00003
259 -2.9450 2.00006
260 -2.9215 2.00012
261 -2.9162 2.00014
262 -2.8915 2.00028
263 -2.8662 2.00055
264 -2.8351 2.00119
265 -2.8133 2.00198
266 -2.7970 2.00285
267 -2.7685 2.00518
268 -2.7196 2.01287
269 -2.7084 2.01550
270 -2.6881 2.02127
271 -2.6073 2.05495
272 -2.5984 2.05882
273 -2.5853 2.06396
274 -2.5512 2.07092
275 -2.5234 2.06364
276 -2.4914 2.03082
277 -2.4887 2.02649
278 -2.4565 1.95245
279 -2.4477 1.92384
280 -2.4124 1.77205
281 2.9522 -0.00000
282 3.5249 0.00000
283 3.6120 0.00000
284 3.7848 0.00000
285 4.0527 0.00000
286 4.2179 0.00000
287 4.4611 0.00000
288 4.6552 0.00000
289 4.7093 0.00000
290 4.7293 0.00000
291 4.7924 0.00000
292 4.8813 0.00000
293 5.0461 0.00000
294 5.1294 0.00000
295 5.1986 0.00000
296 5.3157 0.00000
297 5.4682 0.00000
298 5.5855 0.00000
299 5.6398 0.00000
300 5.6526 0.00000
301 5.7691 0.00000
302 5.7951 0.00000
303 5.8319 0.00000
304 5.8956 0.00000
305 5.9530 0.00000
306 5.9834 0.00000
307 6.0363 0.00000
308 6.1098 0.00000
309 6.1677 0.00000
310 6.2146 0.00000
311 6.2220 0.00000
312 6.2511 0.00000
313 6.2873 0.00000
314 6.3496 0.00000
315 6.4225 0.00000
316 6.4604 0.00000
317 6.4886 0.00000
318 6.5424 0.00000
319 6.5942 0.00000
320 6.6204 0.00000
321 6.6555 0.00000
322 6.6846 0.00000
323 6.7090 0.00000
324 6.7433 0.00000
325 6.7763 0.00000
326 6.8233 0.00000
327 6.8356 0.00000
328 6.8551 0.00000
329 6.8686 0.00000
330 6.9079 0.00000
331 6.9240 0.00000
332 6.9503 0.00000
333 6.9731 0.00000
334 6.9864 0.00000
335 7.0205 0.00000
336 7.0320 0.00000
337 7.0657 0.00000
338 7.1097 0.00000
339 7.1251 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1765 2.00000
2 -21.6577 2.00000
3 -21.5776 2.00000
4 -21.5416 2.00000
5 -21.4929 2.00000
6 -21.4517 2.00000
7 -21.4325 2.00000
8 -21.3029 2.00000
9 -21.2448 2.00000
10 -21.2299 2.00000
11 -21.2207 2.00000
12 -21.2134 2.00000
13 -21.1877 2.00000
14 -21.1320 2.00000
15 -21.1245 2.00000
16 -21.1100 2.00000
17 -21.1079 2.00000
18 -20.9185 2.00000
19 -20.8343 2.00000
20 -20.8061 2.00000
21 -20.7638 2.00000
22 -20.6866 2.00000
23 -20.6445 2.00000
24 -20.5563 2.00000
25 -20.5104 2.00000
26 -20.4811 2.00000
27 -20.4548 2.00000
28 -20.4223 2.00000
29 -20.4012 2.00000
30 -20.3930 2.00000
31 -20.2977 2.00000
32 -20.2349 2.00000
33 -20.1984 2.00000
34 -20.1965 2.00000
35 -20.1919 2.00000
36 -20.1733 2.00000
37 -20.0849 2.00000
38 -20.0300 2.00000
39 -20.0234 2.00000
40 -19.9962 2.00000
41 -19.9578 2.00000
42 -19.9154 2.00000
43 -19.9132 2.00000
44 -19.8804 2.00000
45 -19.8619 2.00000
46 -19.8434 2.00000
47 -19.8064 2.00000
48 -19.7939 2.00000
49 -19.7690 2.00000
50 -19.7486 2.00000
51 -19.7268 2.00000
52 -19.7159 2.00000
53 -19.7061 2.00000
54 -19.6995 2.00000
55 -19.6753 2.00000
56 -19.6725 2.00000
57 -19.6640 2.00000
58 -19.6597 2.00000
59 -19.6580 2.00000
60 -19.6463 2.00000
61 -19.6213 2.00000
62 -19.6138 2.00000
63 -19.6085 2.00000
64 -19.6058 2.00000
65 -19.6045 2.00000
66 -19.6011 2.00000
67 -19.5954 2.00000
68 -19.5927 2.00000
69 -19.5658 2.00000
70 -19.3953 2.00000
71 -11.3264 2.00000
72 -11.2614 2.00000
73 -11.0374 2.00000
74 -10.9145 2.00000
75 -10.7171 2.00000
76 -10.6430 2.00000
77 -10.5420 2.00000
78 -10.4531 2.00000
79 -10.4213 2.00000
80 -10.3723 2.00000
81 -10.3610 2.00000
82 -10.3512 2.00000
83 -10.3180 2.00000
84 -10.2690 2.00000
85 -9.9134 2.00000
86 -9.8960 2.00000
87 -9.6884 2.00000
88 -9.6800 2.00000
89 -9.2760 2.00000
90 -9.1285 2.00000
91 -9.1238 2.00000
92 -9.0779 2.00000
93 -9.0497 2.00000
94 -9.0367 2.00000
95 -8.9781 2.00000
96 -8.9680 2.00000
97 -8.9035 2.00000
98 -8.7207 2.00000
99 -8.6709 2.00000
100 -8.4957 2.00000
101 -8.4872 2.00000
102 -8.4433 2.00000
103 -8.4154 2.00000
104 -8.3883 2.00000
105 -8.3626 2.00000
106 -8.2703 2.00000
107 -8.2659 2.00000
108 -8.2371 2.00000
109 -8.1997 2.00000
110 -8.0945 2.00000
111 -7.9950 2.00000
112 -7.9537 2.00000
113 -7.9361 2.00000
114 -7.8742 2.00000
115 -7.8468 2.00000
116 -7.8135 2.00000
117 -7.7850 2.00000
118 -7.7788 2.00000
119 -7.7191 2.00000
120 -7.6674 2.00000
121 -7.6444 2.00000
122 -7.6241 2.00000
123 -7.5909 2.00000
124 -7.5628 2.00000
125 -7.5583 2.00000
126 -7.5422 2.00000
127 -7.5274 2.00000
128 -7.5079 2.00000
129 -7.4644 2.00000
130 -7.4577 2.00000
131 -7.4214 2.00000
132 -7.4071 2.00000
133 -7.3947 2.00000
134 -7.3274 2.00000
135 -7.2921 2.00000
136 -7.2793 2.00000
137 -7.2488 2.00000
138 -7.1869 2.00000
139 -6.9469 2.00000
140 -6.8967 2.00000
141 -6.7294 2.00000
142 -6.3438 2.00000
143 -5.9952 2.00000
144 -5.8264 2.00000
145 -5.6754 2.00000
146 -5.6234 2.00000
147 -5.5117 2.00000
148 -5.4947 2.00000
149 -5.4871 2.00000
150 -5.4552 2.00000
151 -5.4141 2.00000
152 -5.4055 2.00000
153 -5.3816 2.00000
154 -5.3724 2.00000
155 -5.3491 2.00000
156 -5.3216 2.00000
157 -5.3158 2.00000
158 -5.2879 2.00000
159 -5.2222 2.00000
160 -5.2064 2.00000
161 -5.1950 2.00000
162 -5.1469 2.00000
163 -5.1278 2.00000
164 -5.0753 2.00000
165 -5.0417 2.00000
166 -5.0319 2.00000
167 -5.0129 2.00000
168 -5.0002 2.00000
169 -4.9529 2.00000
170 -4.9454 2.00000
171 -4.9324 2.00000
172 -4.9073 2.00000
173 -4.8948 2.00000
174 -4.8845 2.00000
175 -4.8471 2.00000
176 -4.7972 2.00000
177 -4.7749 2.00000
178 -4.7420 2.00000
179 -4.7355 2.00000
180 -4.7088 2.00000
181 -4.6904 2.00000
182 -4.6760 2.00000
183 -4.6458 2.00000
184 -4.6404 2.00000
185 -4.6044 2.00000
186 -4.5985 2.00000
187 -4.5862 2.00000
188 -4.5596 2.00000
189 -4.5444 2.00000
190 -4.5124 2.00000
191 -4.4890 2.00000
192 -4.4606 2.00000
193 -4.4339 2.00000
194 -4.4090 2.00000
195 -4.3993 2.00000
196 -4.3694 2.00000
197 -4.3336 2.00000
198 -4.3182 2.00000
199 -4.2867 2.00000
200 -4.2503 2.00000
201 -4.2088 2.00000
202 -4.1829 2.00000
203 -4.1428 2.00000
204 -4.1294 2.00000
205 -4.0978 2.00000
206 -4.0848 2.00000
207 -4.0710 2.00000
208 -4.0492 2.00000
209 -4.0441 2.00000
210 -4.0177 2.00000
211 -4.0034 2.00000
212 -3.9679 2.00000
213 -3.9390 2.00000
214 -3.9225 2.00000
215 -3.9162 2.00000
216 -3.9017 2.00000
217 -3.8563 2.00000
218 -3.8449 2.00000
219 -3.8282 2.00000
220 -3.7956 2.00000
221 -3.7764 2.00000
222 -3.7548 2.00000
223 -3.7434 2.00000
224 -3.7360 2.00000
225 -3.6849 2.00000
226 -3.6688 2.00000
227 -3.6633 2.00000
228 -3.6345 2.00000
229 -3.6008 2.00000
230 -3.5742 2.00000
231 -3.5436 2.00000
232 -3.5414 2.00000
233 -3.5209 2.00000
234 -3.4958 2.00000
235 -3.4480 2.00000
236 -3.4399 2.00000
237 -3.4249 2.00000
238 -3.4169 2.00000
239 -3.3503 2.00000
240 -3.3417 2.00000
241 -3.3181 2.00000
242 -3.2739 2.00000
243 -3.2482 2.00000
244 -3.2371 2.00000
245 -3.2095 2.00000
246 -3.2060 2.00000
247 -3.1915 2.00000
248 -3.1888 2.00000
249 -3.1489 2.00000
250 -3.1350 2.00000
251 -3.1316 2.00000
252 -3.1085 2.00000
253 -3.0816 2.00000
254 -3.0682 2.00000
255 -3.0476 2.00000
256 -3.0408 2.00000
257 -3.0054 2.00001
258 -2.9817 2.00002
259 -2.9638 2.00003
260 -2.9481 2.00006
261 -2.9039 2.00020
262 -2.8863 2.00032
263 -2.8647 2.00057
264 -2.8519 2.00079
265 -2.8245 2.00153
266 -2.7976 2.00282
267 -2.7759 2.00446
268 -2.7369 2.00949
269 -2.7160 2.01368
270 -2.6758 2.02541
271 -2.6067 2.05519
272 -2.5994 2.05841
273 -2.5984 2.05883
274 -2.5455 2.07064
275 -2.5111 2.05476
276 -2.4987 2.04119
277 -2.4538 1.94390
278 -2.4412 1.90053
279 -2.4296 1.85392
280 -2.4190 1.80497
281 3.1782 0.00000
282 3.3591 0.00000
283 3.5888 0.00000
284 3.6043 0.00000
285 4.0907 0.00000
286 4.2289 0.00000
287 4.4005 0.00000
288 4.6183 0.00000
289 4.6691 0.00000
290 4.7100 0.00000
291 4.8655 0.00000
292 4.9340 0.00000
293 5.1014 0.00000
294 5.1505 0.00000
295 5.2964 0.00000
296 5.3445 0.00000
297 5.4898 0.00000
298 5.5769 0.00000
299 5.6388 0.00000
300 5.6753 0.00000
301 5.7317 0.00000
302 5.7413 0.00000
303 5.7935 0.00000
304 5.8468 0.00000
305 5.9090 0.00000
306 5.9579 0.00000
307 6.0105 0.00000
308 6.0712 0.00000
309 6.1337 0.00000
310 6.1883 0.00000
311 6.2473 0.00000
312 6.2745 0.00000
313 6.3092 0.00000
314 6.4198 0.00000
315 6.4512 0.00000
316 6.4819 0.00000
317 6.5039 0.00000
318 6.5163 0.00000
319 6.5491 0.00000
320 6.5741 0.00000
321 6.6356 0.00000
322 6.6832 0.00000
323 6.6937 0.00000
324 6.7321 0.00000
325 6.7510 0.00000
326 6.7832 0.00000
327 6.8498 0.00000
328 6.8755 0.00000
329 6.8969 0.00000
330 6.9199 0.00000
331 6.9492 0.00000
332 6.9799 0.00000
333 7.0132 0.00000
334 7.0167 0.00000
335 7.0604 0.00000
336 7.0972 0.00000
337 7.1207 0.00000
338 7.1373 0.00000
339 7.1570 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1580 2.00000
2 -21.6819 2.00000
3 -21.5371 2.00000
4 -21.5107 2.00000
5 -21.4639 2.00000
6 -21.4271 2.00000
7 -21.4083 2.00000
8 -21.3830 2.00000
9 -21.3715 2.00000
10 -21.3383 2.00000
11 -21.2862 2.00000
12 -21.2288 2.00000
13 -21.1629 2.00000
14 -21.0979 2.00000
15 -21.0901 2.00000
16 -21.0500 2.00000
17 -20.9629 2.00000
18 -20.9265 2.00000
19 -20.8963 2.00000
20 -20.8038 2.00000
21 -20.7684 2.00000
22 -20.7507 2.00000
23 -20.6619 2.00000
24 -20.5736 2.00000
25 -20.5371 2.00000
26 -20.5128 2.00000
27 -20.4419 2.00000
28 -20.4027 2.00000
29 -20.3354 2.00000
30 -20.3033 2.00000
31 -20.2710 2.00000
32 -20.2196 2.00000
33 -20.2148 2.00000
34 -20.1698 2.00000
35 -20.1385 2.00000
36 -20.0829 2.00000
37 -20.0389 2.00000
38 -20.0164 2.00000
39 -20.0048 2.00000
40 -20.0000 2.00000
41 -19.9923 2.00000
42 -19.9719 2.00000
43 -19.9385 2.00000
44 -19.9144 2.00000
45 -19.8639 2.00000
46 -19.8354 2.00000
47 -19.8281 2.00000
48 -19.7883 2.00000
49 -19.7778 2.00000
50 -19.7705 2.00000
51 -19.7503 2.00000
52 -19.7139 2.00000
53 -19.7057 2.00000
54 -19.7030 2.00000
55 -19.6810 2.00000
56 -19.6751 2.00000
57 -19.6714 2.00000
58 -19.6657 2.00000
59 -19.6481 2.00000
60 -19.6471 2.00000
61 -19.6398 2.00000
62 -19.6268 2.00000
63 -19.6216 2.00000
64 -19.6126 2.00000
65 -19.6015 2.00000
66 -19.5971 2.00000
67 -19.5964 2.00000
68 -19.5919 2.00000
69 -19.5837 2.00000
70 -19.3907 2.00000
71 -11.1616 2.00000
72 -11.0186 2.00000
73 -10.9558 2.00000
74 -10.9300 2.00000
75 -10.9038 2.00000
76 -10.7370 2.00000
77 -10.6861 2.00000
78 -10.6417 2.00000
79 -10.5861 2.00000
80 -10.5513 2.00000
81 -10.3493 2.00000
82 -10.2300 2.00000
83 -10.1943 2.00000
84 -10.1556 2.00000
85 -9.8151 2.00000
86 -9.7948 2.00000
87 -9.7327 2.00000
88 -9.5825 2.00000
89 -9.3683 2.00000
90 -9.2855 2.00000
91 -9.2528 2.00000
92 -9.1246 2.00000
93 -9.0230 2.00000
94 -8.9523 2.00000
95 -8.9204 2.00000
96 -8.8378 2.00000
97 -8.7575 2.00000
98 -8.6533 2.00000
99 -8.6212 2.00000
100 -8.6100 2.00000
101 -8.5633 2.00000
102 -8.4700 2.00000
103 -8.4434 2.00000
104 -8.4162 2.00000
105 -8.3466 2.00000
106 -8.3262 2.00000
107 -8.2931 2.00000
108 -8.2587 2.00000
109 -8.2269 2.00000
110 -8.1036 2.00000
111 -8.0149 2.00000
112 -7.9529 2.00000
113 -7.9019 2.00000
114 -7.8973 2.00000
115 -7.7630 2.00000
116 -7.7505 2.00000
117 -7.7465 2.00000
118 -7.7210 2.00000
119 -7.7109 2.00000
120 -7.6761 2.00000
121 -7.6568 2.00000
122 -7.6325 2.00000
123 -7.6151 2.00000
124 -7.5866 2.00000
125 -7.5510 2.00000
126 -7.5251 2.00000
127 -7.5059 2.00000
128 -7.4927 2.00000
129 -7.4902 2.00000
130 -7.4624 2.00000
131 -7.4500 2.00000
132 -7.4139 2.00000
133 -7.3878 2.00000
134 -7.3597 2.00000
135 -7.3122 2.00000
136 -7.2992 2.00000
137 -7.2701 2.00000
138 -7.2245 2.00000
139 -6.9157 2.00000
140 -6.8750 2.00000
141 -6.7264 2.00000
142 -6.3978 2.00000
143 -5.9307 2.00000
144 -5.8428 2.00000
145 -5.6606 2.00000
146 -5.6231 2.00000
147 -5.5563 2.00000
148 -5.5487 2.00000
149 -5.5291 2.00000
150 -5.4525 2.00000
151 -5.4311 2.00000
152 -5.3745 2.00000
153 -5.3718 2.00000
154 -5.3329 2.00000
155 -5.3069 2.00000
156 -5.2855 2.00000
157 -5.2670 2.00000
158 -5.2372 2.00000
159 -5.2132 2.00000
160 -5.1902 2.00000
161 -5.1686 2.00000
162 -5.1442 2.00000
163 -5.1177 2.00000
164 -5.0986 2.00000
165 -5.0782 2.00000
166 -5.0561 2.00000
167 -5.0433 2.00000
168 -4.9980 2.00000
169 -4.9964 2.00000
170 -4.9693 2.00000
171 -4.9595 2.00000
172 -4.9114 2.00000
173 -4.8925 2.00000
174 -4.8625 2.00000
175 -4.8251 2.00000
176 -4.8142 2.00000
177 -4.7608 2.00000
178 -4.7527 2.00000
179 -4.7440 2.00000
180 -4.7116 2.00000
181 -4.6828 2.00000
182 -4.6746 2.00000
183 -4.6692 2.00000
184 -4.6478 2.00000
185 -4.6265 2.00000
186 -4.6122 2.00000
187 -4.5892 2.00000
188 -4.5762 2.00000
189 -4.5401 2.00000
190 -4.4999 2.00000
191 -4.4994 2.00000
192 -4.4590 2.00000
193 -4.4274 2.00000
194 -4.4073 2.00000
195 -4.3811 2.00000
196 -4.3224 2.00000
197 -4.3036 2.00000
198 -4.2740 2.00000
199 -4.2534 2.00000
200 -4.1926 2.00000
201 -4.1821 2.00000
202 -4.1603 2.00000
203 -4.1256 2.00000
204 -4.1174 2.00000
205 -4.1096 2.00000
206 -4.0804 2.00000
207 -4.0685 2.00000
208 -4.0451 2.00000
209 -4.0427 2.00000
210 -4.0081 2.00000
211 -3.9969 2.00000
212 -3.9775 2.00000
213 -3.9342 2.00000
214 -3.9174 2.00000
215 -3.8845 2.00000
216 -3.8711 2.00000
217 -3.8668 2.00000
218 -3.8522 2.00000
219 -3.8077 2.00000
220 -3.8036 2.00000
221 -3.7764 2.00000
222 -3.7618 2.00000
223 -3.7419 2.00000
224 -3.7356 2.00000
225 -3.7284 2.00000
226 -3.6881 2.00000
227 -3.6852 2.00000
228 -3.6688 2.00000
229 -3.6502 2.00000
230 -3.6406 2.00000
231 -3.6136 2.00000
232 -3.5778 2.00000
233 -3.5537 2.00000
234 -3.5166 2.00000
235 -3.4729 2.00000
236 -3.4576 2.00000
237 -3.4323 2.00000
238 -3.4210 2.00000
239 -3.3730 2.00000
240 -3.3503 2.00000
241 -3.3285 2.00000
242 -3.2997 2.00000
243 -3.2760 2.00000
244 -3.2649 2.00000
245 -3.2503 2.00000
246 -3.1837 2.00000
247 -3.1631 2.00000
248 -3.1529 2.00000
249 -3.1316 2.00000
250 -3.1172 2.00000
251 -3.0912 2.00000
252 -3.0542 2.00000
253 -3.0403 2.00000
254 -3.0169 2.00001
255 -2.9909 2.00001
256 -2.9900 2.00001
257 -2.9738 2.00003
258 -2.9576 2.00004
259 -2.9335 2.00009
260 -2.9318 2.00009
261 -2.8996 2.00023
262 -2.8895 2.00030
263 -2.8686 2.00052
264 -2.8602 2.00064
265 -2.8216 2.00164
266 -2.8187 2.00175
267 -2.7846 2.00372
268 -2.7397 2.00902
269 -2.7154 2.01382
270 -2.6913 2.02026
271 -2.6243 2.04715
272 -2.5869 2.06337
273 -2.5738 2.06763
274 -2.5437 2.07044
275 -2.5320 2.06760
276 -2.5156 2.05843
277 -2.4963 2.03795
278 -2.4877 2.02485
279 -2.4618 1.96772
280 -2.4386 1.89069
281 3.3779 0.00000
282 3.6030 0.00000
283 3.9045 0.00000
284 3.9831 0.00000
285 4.0141 0.00000
286 4.0453 0.00000
287 4.1504 0.00000
288 4.2556 0.00000
289 4.5168 0.00000
290 4.6040 0.00000
291 4.7253 0.00000
292 4.7654 0.00000
293 4.9135 0.00000
294 5.0361 0.00000
295 5.2230 0.00000
296 5.2833 0.00000
297 5.3314 0.00000
298 5.4122 0.00000
299 5.4548 0.00000
300 5.5536 0.00000
301 5.6346 0.00000
302 5.7056 0.00000
303 5.8825 0.00000
304 5.9846 0.00000
305 6.0569 0.00000
306 6.1411 0.00000
307 6.1652 0.00000
308 6.2269 0.00000
309 6.2786 0.00000
310 6.3254 0.00000
311 6.3586 0.00000
312 6.4209 0.00000
313 6.4509 0.00000
314 6.4870 0.00000
315 6.5078 0.00000
316 6.5565 0.00000
317 6.5819 0.00000
318 6.6224 0.00000
319 6.6660 0.00000
320 6.6697 0.00000
321 6.6951 0.00000
322 6.7626 0.00000
323 6.7805 0.00000
324 6.8174 0.00000
325 6.8478 0.00000
326 6.8757 0.00000
327 6.8818 0.00000
328 6.9060 0.00000
329 6.9331 0.00000
330 6.9505 0.00000
331 6.9718 0.00000
332 7.0006 0.00000
333 7.0065 0.00000
334 7.0294 0.00000
335 7.0410 0.00000
336 7.0703 0.00000
337 7.1159 0.00000
338 7.1295 0.00000
339 7.1656 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 -0.002
26.771 37.363 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.001 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981
-0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.206 0.023 0.074 -0.084 -0.011 -0.032
-7.076 3.880 -0.124 -0.016 -0.042 0.049 0.007 0.019
0.206 -0.124 5.980 0.058 -0.115 -1.969 -0.015 0.044
0.023 -0.016 0.058 6.437 0.020 -0.015 -2.146 -0.009
0.074 -0.042 -0.115 0.020 5.970 0.044 -0.009 -1.962
-0.084 0.049 -1.969 -0.015 0.044 0.668 0.005 -0.017
-0.011 0.007 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.032 0.019 0.044 -0.009 -1.962 -0.017 0.003 0.664
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57524.81593 57546.11924-68976.98463 25.94137 295.38477 -180.42834
Hartree 67640.42749 67309.91462-56845.68728 36.30041 286.07036 -69.55736
E(xc) -2611.23013 -2609.34525 -2610.91948 0.85092 -0.11832 -0.43972
Local ************************117933.77665 -37.14574 -583.41146 208.51136
n-local -802.63488 -795.11110 -778.21727 -8.68554 -0.74195 -3.02695
augment 337.09739 331.13465 328.66865 -0.48405 0.26444 2.92091
Kinetic 10561.21213 10465.45991 10424.67984 -9.70322 2.70752 44.31894
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2812149 -25.5479588 -41.0863319 7.0741659 0.1553678 2.2988393
in kB -11.0061673 -18.4007036 -29.5920869 5.0951088 0.1119023 1.6557198
external PRESSURE = -19.6663193 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
-----------------------------------------------------------------------------------------------
0.472E+01 0.106E+02 0.738E+02 -.434E+01 -.993E+01 -.737E+02 -.427E+00 -.660E+00 -.168E-01 0.196E-03 -.161E-03 -.114E-02
0.220E+01 0.770E+01 0.232E+03 -.232E+01 -.748E+01 -.231E+03 0.694E-01 -.275E+00 -.381E+00 0.291E-03 -.174E-03 -.417E-03
0.375E+02 0.563E+02 -.457E+03 -.375E+02 -.574E+02 0.457E+03 0.751E-01 0.973E+00 -.255E+00 0.150E-03 -.202E-03 0.304E-03
0.215E+01 -.921E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.329E+00 -.269E+01 0.137E+01 0.110E-03 -.298E-03 0.617E-03
0.178E+02 -.150E+01 -.744E+02 -.151E+02 0.226E+01 0.750E+02 -.288E+01 -.466E+00 -.127E+01 -.474E-03 -.159E-03 -.139E-02
0.816E+01 0.270E+00 0.376E+03 -.794E+01 -.102E+00 -.376E+03 -.198E+00 -.158E+00 0.184E+00 -.180E-03 -.315E-04 0.721E-03
-.130E+02 0.804E+01 -.217E+03 0.705E+01 -.515E+01 0.218E+03 0.600E+01 -.288E+01 -.120E+01 0.659E-03 -.466E-03 -.154E-02
0.274E+00 0.311E+00 0.752E+02 -.273E+00 -.396E+00 -.751E+02 -.410E-01 -.692E-01 0.885E-01 0.177E-03 0.208E-03 -.132E-02
-.354E+00 0.576E+01 0.228E+03 0.351E+00 -.537E+01 -.228E+03 0.449E-01 -.367E+00 -.291E+00 0.294E-03 0.132E-03 -.265E-03
0.228E+02 -.552E+02 -.447E+03 -.233E+02 0.559E+02 0.448E+03 0.324E+00 -.686E+00 -.150E+01 0.716E-03 0.444E-03 0.580E-04
0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.237E+00 -.259E+01 0.152E+01 -.235E-03 0.771E-03 0.434E-04
0.124E+02 0.448E+01 -.100E+03 -.118E+02 -.450E+01 0.997E+02 -.421E+00 0.212E-01 0.400E+00 -.117E-03 0.651E-04 -.115E-02
0.662E+01 -.219E+01 0.374E+03 -.654E+01 0.217E+01 -.374E+03 -.905E-01 -.266E-01 0.251E+00 -.235E-03 0.198E-03 0.361E-03
-.245E+00 0.107E+02 -.274E+03 0.111E+01 -.110E+02 0.275E+03 -.919E+00 0.354E+00 -.565E+00 0.508E-03 0.300E-03 -.118E-02
-.388E+01 -.190E+01 0.806E+02 0.399E+01 0.138E+01 -.811E+02 -.482E-01 0.424E+00 0.230E+00 -.182E-03 -.118E-03 -.851E-03
-.636E+01 0.635E+01 0.227E+03 0.635E+01 -.602E+01 -.227E+03 0.749E-01 -.325E+00 0.166E+00 -.265E-03 -.959E-04 -.346E-03
-.434E+02 0.909E+02 -.485E+03 0.405E+02 -.870E+02 0.483E+03 0.283E+01 -.400E+01 0.223E+01 -.116E-03 0.133E-03 0.243E-04
-.576E+01 -.439E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.453E+00 -.279E+01 0.152E+01 0.123E-03 -.624E-03 0.141E-02
0.134E+01 -.158E+02 -.669E+02 -.178E+01 0.171E+02 0.664E+02 0.258E+00 -.390E+00 0.195E+00 0.265E-03 0.555E-04 -.135E-02
-.122E+01 0.621E+00 0.381E+03 0.127E+01 -.682E+00 -.381E+03 -.126E-01 0.562E-01 -.448E+00 0.144E-03 -.145E-03 0.429E-03
-.713E+01 -.210E+02 -.225E+03 0.978E+01 0.210E+02 0.224E+03 -.268E+01 -.628E-01 0.133E+01 -.406E-03 -.122E-03 -.579E-03
-.318E+01 -.825E+01 0.746E+02 0.301E+01 0.732E+01 -.743E+02 0.119E+00 0.868E+00 -.237E+00 -.196E-03 0.977E-04 -.919E-03
0.254E-01 0.454E+01 0.233E+03 0.239E+00 -.432E+01 -.233E+03 -.282E+00 -.182E+00 0.180E+00 -.126E-03 0.117E-03 -.128E-03
-.183E+02 -.789E+02 -.459E+03 0.154E+02 0.803E+02 0.464E+03 0.290E+01 -.143E+01 -.513E+01 -.272E-03 -.255E-03 0.403E-03
-.652E+01 -.670E+01 0.512E+03 0.593E+01 0.949E+01 -.514E+03 0.588E+00 -.278E+01 0.153E+01 0.555E-04 0.172E-03 0.114E-02
-.424E+01 0.250E+01 -.103E+03 0.332E+01 -.401E+01 0.102E+03 0.126E+01 0.853E+00 0.226E+01 0.191E-03 -.168E-06 -.123E-02
-.261E+01 -.647E+01 0.386E+03 0.241E+01 0.607E+01 -.385E+03 0.212E+00 0.386E+00 -.208E+00 0.327E-03 0.186E-03 -.808E-04
-.273E+02 0.210E+02 -.279E+03 0.238E+02 -.208E+02 0.279E+03 0.334E+01 -.220E+00 0.776E+00 -.499E-03 0.163E-03 -.709E-03
-.295E+02 0.255E+02 -.543E+03 0.335E+02 -.251E+02 0.540E+03 -.397E+01 -.342E+00 0.287E+01 -.663E-03 -.373E-03 0.840E-03
0.122E+01 0.640E+02 -.566E+03 -.337E+01 -.629E+02 0.563E+03 0.219E+01 -.113E+01 0.278E+01 0.557E-03 -.550E-04 0.956E-03
0.344E+02 -.220E+02 -.551E+03 -.296E+02 0.217E+02 0.554E+03 -.466E+01 0.109E+00 -.383E+01 0.954E-03 -.725E-03 0.180E-02
0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.485E-03 -.345E-03 0.936E-03
0.532E+02 -.264E+02 -.114E+03 -.635E+02 0.385E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.143E-03 -.224E-03 -.159E-02
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.710E+01 -.458E+03 0.240E+02 0.177E+01 -.459E+00 0.217E-03 -.326E-03 -.182E-03
0.747E+02 0.981E+02 -.343E+03 -.819E+02 -.109E+03 0.324E+03 0.723E+01 0.108E+02 0.191E+02 0.341E-03 -.101E-02 -.110E-02
-.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 -.272E-03 -.135E-02 0.607E-03
-.623E+02 -.286E+02 0.705E+02 0.807E+02 0.381E+02 -.795E+02 -.184E+02 -.956E+01 0.893E+01 0.264E-03 -.327E-03 -.201E-02
-.858E+02 0.660E+01 0.448E+03 0.107E+03 -.918E+01 -.448E+03 -.212E+02 0.246E+01 -.274E+00 0.135E-03 0.162E-03 0.459E-03
0.778E+01 -.241E+02 -.634E+03 0.179E+01 0.114E+02 0.653E+03 -.959E+01 0.127E+02 -.186E+02 0.597E-03 -.600E-03 -.223E-04
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.413E+01 -.534E-03 -.584E-03 0.152E-02
0.591E+02 -.531E+01 -.952E+02 -.730E+02 0.227E+01 0.792E+02 0.134E+02 0.236E+01 0.173E+02 0.114E-02 -.163E-03 -.261E-02
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.466E+01 -.177E-03 -.676E-04 0.796E-03
0.469E+02 -.747E+02 -.323E+03 -.524E+02 0.904E+02 0.340E+03 0.547E+01 -.156E+02 -.169E+02 -.476E-03 -.485E-03 -.214E-02
-.216E+02 0.972E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.905E+01 0.674E-03 -.173E-03 -.146E-02
0.764E+02 0.898E+02 -.858E+03 -.798E+02 -.733E+02 0.889E+03 0.332E+01 -.164E+02 -.305E+02 -.510E-03 0.349E-03 0.500E-03
-.253E+02 -.455E+02 0.303E+03 0.318E+02 0.587E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.810E-04 -.201E-03 -.109E-02
-.671E+02 0.122E+03 -.926E+03 0.719E+02 -.129E+03 0.948E+03 -.475E+01 0.726E+01 -.221E+02 -.525E-03 0.279E-03 0.990E-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 0.510E-03 0.171E-03 0.115E-02
0.736E+02 -.445E+02 -.677E+02 -.892E+02 0.536E+02 0.769E+02 0.154E+02 -.903E+01 -.950E+01 -.352E-03 0.278E-03 -.206E-02
0.103E+03 -.282E+00 0.456E+03 -.127E+03 -.119E+01 -.455E+03 0.240E+02 0.155E+01 -.639E+00 0.164E-03 0.275E-03 -.182E-03
-.768E+02 0.102E+01 -.417E+03 0.940E+02 -.159E+02 0.402E+03 -.172E+02 0.148E+02 0.145E+02 0.133E-02 0.102E-02 -.186E-02
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 -.409E-03 0.163E-02 0.973E-03
-.505E+02 -.411E+02 0.605E+02 0.650E+02 0.518E+02 -.715E+02 -.145E+02 -.106E+02 0.111E+02 0.227E-03 0.133E-03 -.182E-02
-.893E+02 0.381E+01 0.447E+03 0.111E+03 -.552E+01 -.447E+03 -.219E+02 0.165E+01 -.437E+00 0.116E-03 -.127E-03 -.177E-04
-.732E+02 0.775E+02 -.706E+03 0.936E+02 -.861E+02 0.723E+03 -.205E+02 0.873E+01 -.168E+02 0.774E-03 0.344E-03 -.552E-03
0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.222E+01 -.483E-03 0.532E-03 0.134E-02
0.414E+02 0.258E+02 -.143E+03 -.520E+02 -.301E+02 0.125E+03 0.109E+02 0.456E+01 0.169E+02 0.811E-03 0.155E-03 -.204E-02
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.156E+01 -.211E+02 -.404E+01 -.658E-03 0.162E-03 -.448E-04
0.593E+02 0.468E+00 -.404E+03 -.711E+02 0.263E+01 0.421E+03 0.118E+02 -.308E+01 -.176E+02 -.931E-04 0.423E-03 -.175E-02
-.356E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.946E+01 0.191E+02 -.132E+02 0.594E-03 0.284E-03 -.160E-02
-.408E+02 -.394E+02 0.346E+03 0.517E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.513E-04 0.681E-04 -.984E-03
-.121E+03 -.809E+02 -.909E+03 0.134E+03 0.881E+02 0.930E+03 -.122E+02 -.723E+01 -.215E+02 -.119E-02 -.939E-03 0.176E-02
0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.334E-03 -.896E-04 0.112E-02
0.525E+02 -.191E+02 -.120E+03 -.655E+02 0.328E+02 0.134E+03 0.132E+02 -.137E+02 -.144E+02 0.211E-03 -.180E-03 -.170E-02
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.229E-03 -.293E-03 0.239E-04
-.130E+02 0.113E+03 -.343E+03 0.258E+01 -.128E+03 0.324E+03 0.104E+02 0.149E+02 0.188E+02 -.885E-04 -.247E-03 -.757E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.353E-03 -.754E-03 0.931E-03
-.782E+02 -.452E+02 0.115E+03 0.962E+02 0.566E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.283E-03 -.356E-04 -.156E-02
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.707E+01 0.124E+02 -.158E+02 -.199E-03 0.223E-03 -.153E-03
-.626E+02 -.105E+03 -.485E+03 0.714E+02 0.129E+03 0.480E+03 -.881E+01 -.242E+02 0.560E+01 -.111E-02 -.496E-03 -.519E-04
-.458E-01 0.700E+02 0.696E+03 0.464E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.571E-03 -.533E-03 0.482E-03
0.102E+02 0.628E+02 -.126E+03 -.145E+02 -.786E+02 0.112E+03 0.537E+01 0.155E+02 0.123E+02 -.111E-02 -.319E-03 -.132E-02
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 0.126E-03 -.253E-03 0.141E-02
-.482E+01 -.146E+03 -.323E+03 -.231E+01 0.167E+03 0.337E+03 0.713E+01 -.212E+02 -.138E+02 0.203E-03 0.905E-04 -.146E-02
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.135E+03 -.527E+01 0.152E+02 -.119E+02 -.761E-03 -.204E-03 -.823E-03
0.190E+02 0.216E+03 -.898E+03 -.252E+02 -.239E+03 0.914E+03 0.618E+01 0.230E+02 -.154E+02 0.413E-03 0.328E-03 0.530E-03
-.148E+02 -.617E+02 0.290E+03 0.182E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 0.977E-04 -.671E-04 -.857E-03
0.783E+02 0.122E+03 -.991E+03 -.909E+02 -.125E+03 0.102E+04 0.126E+02 0.268E+01 -.288E+02 0.450E-03 0.100E-03 0.135E-02
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.162E-03 -.103E-03 0.172E-02
0.441E+02 -.577E+02 -.112E+03 -.553E+02 0.699E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.226E-03 0.258E-03 -.186E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 0.350E-04 0.413E-03 0.279E-03
0.584E+01 0.492E+01 -.491E+03 -.664E+01 -.198E+02 0.481E+03 0.823E+00 0.149E+02 0.105E+02 -.712E-03 0.177E-03 -.627E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.390E-03 0.127E-02 0.135E-02
-.610E+02 -.364E+02 0.806E+02 0.761E+02 0.485E+02 -.936E+02 -.151E+02 -.119E+02 0.129E+02 -.299E-03 0.145E-03 -.153E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.136E+02 -.870E-04 -.165E-03 -.753E-03
-.104E+03 0.593E+02 -.647E+03 0.121E+03 -.674E+02 0.655E+03 -.176E+02 0.816E+01 -.807E+01 -.667E-03 0.336E-03 -.480E-03
0.445E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.755E-03 0.964E-03 0.198E-04
0.488E+02 0.631E+02 -.182E+03 -.630E+02 -.764E+02 0.167E+03 0.132E+02 0.136E+02 0.174E+02 -.770E-03 0.297E-03 -.144E-02
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.329E-03 0.472E-04 0.825E-03
0.254E+02 0.162E+02 -.390E+03 -.354E+02 -.985E+01 0.402E+03 0.101E+02 -.639E+01 -.123E+02 -.179E-04 0.124E-03 -.138E-02
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.969E+01 0.738E+01 -.145E+02 -.628E-03 0.143E-03 -.101E-02
0.724E+02 -.115E+03 -.648E+03 -.910E+02 0.116E+03 0.629E+03 0.187E+02 -.110E+01 0.197E+02 0.888E-03 -.707E-03 0.130E-02
-.236E+02 -.526E+02 0.302E+03 0.292E+02 0.657E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 0.366E-04 0.242E-03 -.751E-03
0.287E+02 -.136E+03 -.839E+03 0.699E+00 0.121E+03 0.836E+03 -.294E+02 0.153E+02 0.337E+01 0.731E-03 0.206E-04 0.203E-02
0.703E+02 0.955E+02 -.913E+03 -.782E+02 -.988E+02 0.927E+03 0.790E+01 0.343E+01 -.135E+02 0.103E-02 -.157E-03 0.234E-02
0.553E+01 -.163E+02 -.503E+03 -.260E+02 0.419E+02 0.496E+03 0.205E+02 -.256E+02 0.739E+01 0.148E-02 -.917E-03 -.300E-03
-.853E+02 -.169E+03 -.943E+03 0.115E+03 0.164E+03 0.968E+03 -.297E+02 0.551E+01 -.249E+02 -.557E-03 -.208E-03 0.786E-03
-.110E+03 0.798E+01 -.922E+03 0.132E+03 0.232E+02 0.932E+03 -.223E+02 -.312E+02 -.102E+02 -.871E-03 -.817E-03 0.207E-02
0.774E+02 -.149E+03 -.683E+03 -.904E+02 0.171E+03 0.656E+03 0.130E+02 -.219E+02 0.273E+02 -.946E-03 0.425E-03 0.400E-03
-.109E+03 0.100E+03 -.916E+03 0.105E+03 -.135E+03 0.932E+03 0.485E+01 0.348E+02 -.152E+02 0.472E-04 -.762E-03 0.134E-02
0.158E+03 -.129E+03 -.854E+03 -.190E+03 0.145E+03 0.838E+03 0.324E+02 -.160E+02 0.160E+02 0.663E-03 -.119E-02 0.186E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.979E-04 -.540E-03 0.597E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.886E-04 -.206E-03 0.753E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.445E-04 0.157E-03 0.192E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.150E-03 0.256E-03 0.159E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.263E-04 0.500E-04 0.184E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.147E-03 -.168E-03 -.356E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.121E-03 0.432E-03 0.304E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.133E-03 0.194E-03 0.886E-04
-.292E+02 0.413E+02 -.295E+02 0.346E+02 -.446E+02 0.250E+02 -.534E+01 0.343E+01 0.447E+01 0.207E-03 -.103E-03 -.211E-03
0.461E+02 0.543E+02 -.945E+02 -.519E+02 -.590E+02 0.910E+02 0.581E+01 0.466E+01 0.340E+01 -.117E-03 0.771E-04 -.246E-07
0.504E+02 -.745E+02 -.147E+03 -.556E+02 0.809E+02 0.147E+03 0.520E+01 -.642E+01 0.382E+00 -.153E-04 0.645E-05 0.112E-03
-.257E+02 0.752E+02 -.160E+03 0.280E+02 -.830E+02 0.161E+03 -.232E+01 0.779E+01 -.364E+00 -.111E-03 0.880E-05 0.298E-03
0.235E+02 -.634E+01 -.197E+03 -.276E+02 0.397E+01 0.204E+03 0.409E+01 0.240E+01 -.660E+01 -.357E-03 -.177E-03 0.549E-03
-.773E+02 -.534E+02 -.157E+03 0.837E+02 0.588E+02 0.158E+03 -.632E+01 -.539E+01 -.820E+00 -.453E-03 -.549E-03 0.156E-03
-.104E+02 -.114E+02 -.196E+03 0.131E+02 0.111E+02 0.204E+03 -.263E+01 0.252E+00 -.783E+01 0.902E-04 -.205E-03 -.213E-04
0.434E+02 -.677E+02 -.206E+03 -.458E+02 0.716E+02 0.212E+03 0.243E+01 -.399E+01 -.689E+01 0.923E-04 -.137E-04 0.467E-03
-----------------------------------------------------------------------------------------------
-.931E+02 -.796E+02 0.503E+02 0.369E-12 0.995E-13 0.182E-11 0.932E+02 0.796E+02 -.502E+02 0.311E-02 -.530E-02 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.045693 0.009681 0.037658
3.58959 1.21708 7.20073 -0.056593 -0.049235 0.029160
2.94870 0.87501 14.27492 0.084877 -0.105867 -0.019916
0.92656 3.88259 3.51145 -0.024185 -0.002470 0.087329
0.85831 3.73111 10.84176 -0.251079 0.298598 -0.702026
3.37277 3.62283 5.36114 0.019239 0.009509 0.079829
3.32560 3.40534 12.57770 0.030877 0.005432 0.072856
1.20356 6.15965 8.95365 -0.039812 -0.153688 0.103815
3.64701 6.09212 7.18926 0.041978 0.020792 0.114115
3.06812 5.82042 14.37247 -0.110808 -0.039828 -0.140940
1.05408 8.74028 3.43899 0.017099 0.001432 0.097121
0.80825 8.54511 10.86511 0.204511 -0.000670 -0.048909
3.45220 8.50379 5.35799 -0.001354 -0.043944 0.101561
3.30953 8.20714 12.61681 -0.051181 0.002746 -0.020487
6.03615 1.69686 9.06506 0.062786 -0.095242 -0.211385
8.42030 0.97298 7.22532 0.063812 0.002824 0.007064
7.89630 1.21035 14.47093 -0.101126 -0.017482 -0.004452
5.76205 3.60490 3.48479 0.010368 0.020425 0.084577
5.79472 4.14746 10.80471 -0.175776 0.893925 -0.298057
8.20043 3.39586 5.38124 0.032694 -0.004619 0.100607
8.11456 3.45122 12.56296 -0.030723 -0.035398 -0.011889
6.10805 6.62384 9.02796 -0.059099 -0.060708 0.127218
8.48264 5.90085 7.15209 -0.018593 0.033513 0.095704
7.92509 6.42750 15.32357 0.050984 -0.000202 -0.089022
5.83325 8.48218 3.46283 -0.002212 0.013979 0.091741
5.69748 9.02149 10.85720 0.334432 -0.660907 0.495895
8.29882 8.29484 5.30974 0.010444 -0.017217 0.130418
8.13511 8.34700 12.78009 -0.104030 -0.028434 -0.007259
9.38970 3.79616 15.24636 0.006658 0.024069 0.013452
5.26348 2.17820 15.30258 0.042273 -0.113943 -0.078147
5.94425 4.82634 16.89301 0.088138 -0.214404 -0.064335
0.64439 0.17696 2.42622 -0.011308 -0.008999 -0.034344
0.74100 0.30869 10.27768 -0.127871 0.036316 -0.131697
2.88448 2.37469 6.29324 -0.006252 0.042835 -0.023866
2.96153 1.83135 12.94219 0.028021 0.055862 -0.034388
1.45151 2.64674 2.52576 0.005982 0.007223 -0.042966
1.46876 2.72366 9.72716 -0.027745 -0.082995 -0.049834
4.02164 4.79926 6.28100 0.007565 -0.112988 -0.062948
3.42989 4.30283 13.93620 -0.018359 -0.019638 0.001376
4.47974 3.03892 4.31776 0.057851 -0.021460 -0.054017
4.31661 3.68215 11.26569 -0.485308 -0.683169 1.266400
2.11706 4.27240 4.55941 -0.073848 0.018742 -0.057769
1.87601 3.95636 12.04697 0.003878 -0.006861 0.011729
2.55190 0.71329 8.35220 0.038130 0.002299 -0.028341
1.46138 0.71784 14.92307 -0.023638 0.023633 0.020495
0.08341 1.43866 7.87971 -0.018075 0.030185 -0.043984
8.73426 2.26378 15.42219 0.013341 0.053872 0.037783
0.44175 5.09899 2.57529 0.004410 -0.002099 -0.020465
0.63773 5.16482 10.10864 -0.231998 0.113366 -0.332995
2.95125 7.26048 6.28911 -0.025723 0.084785 -0.071736
3.60399 6.70429 13.10678 0.013268 -0.036286 -0.006022
1.56248 7.45987 2.50371 0.001954 -0.013281 -0.035398
1.35048 7.61258 9.66019 -0.023123 0.091513 0.083160
4.05657 9.69745 6.29069 0.016208 -0.063731 -0.046466
3.63658 9.20432 13.86115 -0.027523 0.070012 0.077845
4.59099 7.91576 4.35308 0.064249 0.008351 -0.047803
4.23281 8.50859 11.33557 0.385895 0.265640 -0.510287
2.22236 9.13945 4.50719 -0.071248 0.020879 -0.059962
1.76114 8.47156 12.18275 0.005661 0.022547 -0.020747
2.64685 5.65476 8.40204 0.016687 0.021281 -0.053209
0.22681 6.28753 7.66557 0.010482 0.046671 -0.051959
9.03836 5.29597 15.89063 -0.068904 0.063241 -0.007504
5.38392 9.65427 2.45359 0.028884 -0.018744 -0.030376
5.55520 0.81078 10.34841 0.079384 -0.031499 0.233074
7.91224 1.92803 6.01403 -0.023378 0.065935 -0.031693
7.60299 1.96419 13.03896 0.016294 0.055870 -0.009975
6.28554 2.33641 2.54176 -0.006664 -0.006170 -0.034981
6.36658 3.19261 9.61539 0.060856 -0.048493 0.199274
8.51294 4.36385 6.64820 -0.004876 -0.108435 -0.090311
8.92768 4.19288 13.73460 -0.021701 0.018907 -0.038810
9.44878 3.23774 4.36018 0.094273 -0.016308 -0.079072
9.16950 3.21020 11.41731 1.084332 -0.312070 -1.712024
6.92645 3.97821 4.56292 -0.071825 0.021891 -0.053518
6.82922 4.26357 12.05642 -0.003173 -0.000453 0.004896
7.34095 0.97883 8.43504 -0.095749 0.032473 0.061186
6.48389 1.02332 15.30288 -0.050917 0.047845 -0.033626
4.89956 1.84076 7.92183 0.035506 0.016431 0.049098
3.81450 1.47392 15.53413 0.021980 0.011087 -0.007700
5.34721 4.79373 2.48188 0.014224 0.009466 -0.048982
5.67529 5.67096 10.26805 -0.192433 0.020176 -0.320990
7.99725 6.80777 5.89551 -0.017906 0.076171 -0.071354
8.02215 7.01094 13.76134 0.019327 -0.001958 0.037766
6.32564 7.19929 2.52386 0.009644 0.001225 -0.032304
6.26555 8.12359 9.63228 -0.017810 0.109867 -0.068224
8.61515 9.23336 6.60173 0.007087 -0.075054 -0.063210
8.57796 9.53953 13.93312 0.079474 0.040303 -0.013746
9.54610 8.16156 4.28925 0.094826 -0.005156 -0.075495
9.07397 8.10290 11.39116 -0.990915 0.245409 2.056275
7.02883 8.89158 4.49465 -0.086053 0.052773 -0.078988
6.69899 8.85030 12.16794 0.099990 -0.009284 0.058143
7.51065 6.08997 8.43386 0.007668 -0.018446 -0.035905
6.49888 5.67020 15.58402 0.048367 0.061934 0.001167
5.01577 6.66898 7.83504 -0.038257 0.012438 -0.087838
3.91368 5.99501 15.74151 -0.012636 0.226030 0.362597
5.41172 3.36008 16.38258 0.026405 0.087584 0.033177
5.27014 2.70830 13.73405 0.013680 -0.035377 0.037758
8.14494 7.65248 16.39698 -0.005971 -0.017272 0.008440
1.17447 3.58928 15.74959 0.008843 -0.014368 0.007594
1.52544 6.32401 14.58383 0.003528 -0.012791 -0.008507
7.20013 4.41045 17.88868 0.174135 -0.080846 0.089913
4.91422 5.61205 17.92702 -0.037250 0.043235 0.083785
0.95210 1.12076 2.52247 -0.000974 -0.003678 0.005301
1.89314 2.93082 1.70904 0.006669 -0.012100 0.018749
0.88183 5.99330 2.57623 -0.000620 -0.007766 0.010682
1.99364 7.70856 1.66965 0.000976 -0.009668 0.034291
5.71907 0.84666 2.54068 0.000875 -0.013285 -0.012430
6.66177 2.60193 1.68657 0.001496 -0.006293 0.023698
5.72170 5.71592 2.54705 0.005199 -0.006787 0.008123
6.71525 7.45201 1.67072 0.007620 -0.012553 0.030706
5.95925 2.26020 13.19093 -0.008776 0.051005 0.020708
0.78286 0.16188 14.49459 -0.045193 -0.030071 -0.025968
7.52089 8.39503 16.32562 0.039584 0.026244 0.031352
1.43232 2.64476 15.77964 0.036819 -0.002696 0.008749
1.05629 6.02031 15.38516 -0.034653 0.021772 -0.035909
7.91744 5.05798 17.96996 0.122653 -0.005581 -0.007133
5.24595 5.56867 18.84077 0.013482 -0.048669 -0.049584
3.59939 6.47374 16.52794 0.042085 -0.104612 -0.201227
-----------------------------------------------------------------------------------
total drift: 0.032263 -0.030179 0.078892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5101207392 eV
energy without entropy= -846.6608363591 energy(sigma->0) = -846.56035928
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.511 2.139
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.456 2.005
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.504 2.087
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.903
29 0.622 0.954 0.472 2.048
30 0.623 0.967 0.489 2.079
31 0.618 0.942 0.466 2.026
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.973 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.993 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.197
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.985 0.010 4.235
95 1.228 3.000 0.004 4.232
96 1.247 2.975 0.010 4.232
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.214
99 1.245 2.959 0.010 4.215
100 1.244 2.956 0.011 4.211
101 1.247 2.948 0.011 4.206
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.14 239.30 16.11 363.55
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): 1086.266
User time (sec): 875.518
System time (sec): 210.747
Elapsed time (sec): 1086.520
Maximum memory used (kb): 947180.
Average memory used (kb): N/A
Minor page faults: 337765
Major page faults: 0
Voluntary context switches: 23581