./iterations/neb0_image08_iter62_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 17:02:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 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 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.614- 39 1.62 94 1.63 99 1.63 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.659 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.608 0.495 0.721- 95 1.64 92 1.66 101 1.66 100 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.353 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 0.192 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.658- 17 1.65 29 1.67
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.688 0.560- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.927 0.543 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.392 0.150 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 0.881 0.979 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.616 0.673- 117 0.96 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.835 0.785 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.63
100 0.738 0.452 0.764- 115 0.97 31 1.67
101 0.504 0.578 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 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.147 0.271 0.673- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.812 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.97
117 0.370 0.665 0.706- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303089150 0.089714960 0.609411480
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341156310 0.349583550 0.536983710
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.315157380 0.597101520 0.613686560
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339710240 0.842271880 0.538582850
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810364090 0.123893200 0.617544280
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832686130 0.353929770 0.536200330
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813403640 0.658933980 0.653839820
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834724110 0.856053360 0.545530900
0.963471200 0.389154990 0.650801760
0.540693590 0.222884280 0.652938530
0.608413900 0.495497830 0.720777990
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304118910 0.188402750 0.552639730
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352653990 0.441887250 0.594801110
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192499180 0.406244970 0.514230170
0.261885800 0.073200270 0.356510000
0.150184730 0.073923100 0.637081270
0.008559350 0.147641230 0.336342060
0.896573800 0.231981830 0.658256110
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.371324280 0.688271980 0.559813000
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373193080 0.945101340 0.591597560
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180819450 0.868350450 0.519919760
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926937270 0.542941050 0.678320330
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780720190 0.201293780 0.556395950
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916431300 0.430052410 0.586153840
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700820170 0.437438610 0.514650650
0.753356380 0.100451130 0.360046030
0.665682490 0.104979420 0.653065450
0.502812360 0.188906410 0.338139770
0.392305610 0.150498700 0.663135190
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823337070 0.719201200 0.587425800
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880815760 0.978916230 0.594603750
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687857020 0.908190190 0.519510830
0.770772090 0.624976230 0.359995680
0.667047340 0.581093540 0.664700920
0.514737690 0.684396840 0.334435130
0.401479910 0.616012120 0.672819290
0.555207880 0.344696230 0.699127290
0.541539220 0.277398590 0.586163540
0.834837680 0.784644900 0.699775530
0.120512990 0.367709740 0.672244510
0.157118410 0.649061890 0.622726710
0.738166800 0.451939720 0.763630010
0.503927520 0.577625110 0.765445130
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
0.611930320 0.231354250 0.562920370
0.080753950 0.016616930 0.618649080
0.770935480 0.860868280 0.696396650
0.146813720 0.270688920 0.673492250
0.108766180 0.617586520 0.656795510
0.811667550 0.518596750 0.767272680
0.537761580 0.571916320 0.804223650
0.369930560 0.665400550 0.705552060
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
0.30308915 0.08971496 0.60941148
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34115631 0.34958355 0.53698371
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31515738 0.59710152 0.61368656
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33971024 0.84227188 0.53858285
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81036409 0.12389320 0.61754428
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83268613 0.35392977 0.53620033
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81340364 0.65893398 0.65383982
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83472411 0.85605336 0.54553090
0.96347120 0.38915499 0.65080176
0.54069359 0.22288428 0.65293853
0.60841390 0.49549783 0.72077799
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30411891 0.18840275 0.55263973
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35265399 0.44188725 0.59480111
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19249918 0.40624497 0.51423017
0.26188580 0.07320027 0.35651000
0.15018473 0.07392310 0.63708127
0.00855935 0.14764123 0.33634206
0.89657380 0.23198183 0.65825611
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37132428 0.68827198 0.55981300
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37319308 0.94510134 0.59159756
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18081945 0.86835045 0.51991976
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92693727 0.54294105 0.67832033
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78072019 0.20129378 0.55639595
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91643130 0.43005241 0.58615384
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70082017 0.43743861 0.51465065
0.75335638 0.10045113 0.36004603
0.66568249 0.10497942 0.65306545
0.50281236 0.18890641 0.33813977
0.39230561 0.15049870 0.66313519
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82333707 0.71920120 0.58742580
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88081576 0.97891623 0.59460375
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68785702 0.90819019 0.51951083
0.77077209 0.62497623 0.35999568
0.66704734 0.58109354 0.66470092
0.51473769 0.68439684 0.33443513
0.40147991 0.61601212 0.67281929
0.55520788 0.34469623 0.69912729
0.54153922 0.27739859 0.58616354
0.83483768 0.78464490 0.69977553
0.12051299 0.36770974 0.67224451
0.15711841 0.64906189 0.62272671
0.73816680 0.45193972 0.76363001
0.50392752 0.57762511 0.76544513
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
0.61193032 0.23135425 0.56292037
0.08075395 0.01661693 0.61864908
0.77093548 0.86086828 0.69639665
0.14681372 0.27068892 0.67349225
0.10876618 0.61758652 0.65679551
0.81166755 0.51859675 0.76727268
0.53776158 0.57191632 0.80422365
0.36993056 0.66540055 0.70555206
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95339767 0.87421128 14.27709714
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32433625 3.40645398 12.58028252
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.07099436 5.81834828 14.37725235
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31024529 8.20736673 12.61774666
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89644701 1.20725499 14.46762978
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11396011 3.44880494 12.56192975
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92606536 6.42086356 15.31795007
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13381884 8.34165788 12.78052336
9.38837168 3.79205075 15.24677538
5.26869136 2.17185575 15.29683494
5.92857973 4.82828941 16.88615610
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96343198 1.83585668 12.94706675
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43637333 4.30589077 13.93481007
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87577361 3.95858099 12.04721987
2.55189904 0.71328685 8.35220220
1.46344807 0.72033034 14.92533613
0.08340505 1.43866339 7.87971415
8.73650201 2.26050519 15.42141350
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.61830261 6.70674242 13.11511982
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63651279 9.20936989 13.85975832
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76196258 8.46148466 12.18051376
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03237338 5.29059133 15.89147163
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60758736 1.96147101 13.03506627
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92999985 4.19056830 13.73222459
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82901600 4.26254180 12.05707074
7.34094564 0.97882796 8.43504318
6.48662320 1.02295306 15.29980838
4.89956454 1.84076451 7.92183033
3.82275140 1.46650749 15.53571903
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02285988 7.00812664 13.76202367
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58295063 9.53887300 13.93018638
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70269892 8.84969583 12.17093348
7.51064989 6.08996838 8.43386359
6.49992274 5.66236140 15.57240045
5.01576877 6.66898182 7.83503921
3.91214872 6.00261922 15.76259502
5.41012325 3.35883037 16.37893043
5.27693145 2.70306063 13.73245184
8.13492550 7.64583099 16.39411719
1.17431714 3.58308137 15.74912926
1.53101206 6.32466676 14.58904209
7.19293351 4.40384525 17.89007951
4.91043101 5.62856391 17.93260356
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
5.96284486 2.25438985 13.18791829
0.78689233 0.16192068 14.49351268
7.51224202 8.38857600 16.31495787
1.43059987 2.63767946 15.77836092
1.05985246 6.01796068 15.38719503
7.90914834 5.05337268 17.97541882
5.24012092 5.57293564 18.84109432
3.60472175 6.48387589 16.52944789
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236964E+04 (-0.2386373E+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 = 46087.91024157
-Hartree energ DENC = -76193.24508751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98868962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00790373
eigenvalues EBANDS = -1930.74223011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.96362625 eV
energy without entropy = 4236.97152998 energy(sigma->0) = 4236.96626082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665332E+04 (-0.4566205E+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 = 46087.91024157
-Hartree energ DENC = -76193.24508751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98868962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01114693
eigenvalues EBANDS = -6596.09341933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.36851231 eV
energy without entropy = -428.37965924 energy(sigma->0) = -428.37222795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145761E+03 (-0.5123919E+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 = 46087.91024157
-Hartree energ DENC = -76193.24508751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98868962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16254367
eigenvalues EBANDS = -7110.82089625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94459249 eV
energy without entropy = -943.10713616 energy(sigma->0) = -942.99877372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1224980E+02 (-0.1220440E+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 = 46087.91024157
-Hartree energ DENC = -76193.24508751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98868962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16893242
eigenvalues EBANDS = -7123.07708028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19438777 eV
energy without entropy = -955.36332019 energy(sigma->0) = -955.25069858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4021989E+00 (-0.4016511E+00)
number of electron 560.0000477 magnetization
augmentation part 51.8930295 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01
rms(prec ) = 0.84392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -76193.24508751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.98868962
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16807641
eigenvalues EBANDS = -7123.47842315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59658665 eV
energy without entropy = -955.76466307 energy(sigma->0) = -955.65261212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1079784E+03 (-0.4713701E+02)
number of electron 560.0000400 magnetization
augmentation part 42.2542331 magnetization
Broyden mixing:
rms(total) = 0.37651E+01 rms(broyden)= 0.37628E+01
rms(prec ) = 0.37990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -77521.66676993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85172695
PAW double counting = 45894.02245383 -45497.39884342
entropy T*S EENTRO = 0.07301047
eigenvalues EBANDS = -5747.12720187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61821142 eV
energy without entropy = -847.69122189 energy(sigma->0) = -847.64254824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6569935E+00 (-0.1484074E+01)
number of electron 560.0000399 magnetization
augmentation part 41.5705324 magnetization
Broyden mixing:
rms(total) = 0.14841E+01 rms(broyden)= 0.14838E+01
rms(prec ) = 0.15140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2627 1.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -77739.23255754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00294864
PAW double counting = 65471.90199054 -65074.96218327
entropy T*S EENTRO = 0.10923499
eigenvalues EBANDS = -5540.40806379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96121788 eV
energy without entropy = -847.07045286 energy(sigma->0) = -846.99762954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2809738E+00 (-0.2318677E+00)
number of electron 560.0000403 magnetization
augmentation part 41.7864719 magnetization
Broyden mixing:
rms(total) = 0.60601E+00 rms(broyden)= 0.60592E+00
rms(prec ) = 0.62524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
1.0707 1.0707 2.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -77851.60023826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.09709015
PAW double counting = 75961.84383398 -75564.92899301
entropy T*S EENTRO = 0.01634331
eigenvalues EBANDS = -5431.73569284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68024411 eV
energy without entropy = -846.69658742 energy(sigma->0) = -846.68569188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.1241948E+00 (-0.7658000E-01)
number of electron 560.0000399 magnetization
augmentation part 41.7129162 magnetization
Broyden mixing:
rms(total) = 0.16601E+00 rms(broyden)= 0.16561E+00
rms(prec ) = 0.18346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.4676 1.1260 1.1260 0.8030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -77964.26686360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.01520924
PAW double counting = 82526.55932467 -82130.18036182
entropy T*S EENTRO = 0.07956297
eigenvalues EBANDS = -5323.39033330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55604928 eV
energy without entropy = -846.63561225 energy(sigma->0) = -846.58257027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1668565E-02 (-0.1953140E-01)
number of electron 560.0000404 magnetization
augmentation part 41.6821682 magnetization
Broyden mixing:
rms(total) = 0.17711E+00 rms(broyden)= 0.17624E+00
rms(prec ) = 0.20197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.4964 1.2776 1.0698 0.8846 0.3985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -77992.24933927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15298705
PAW double counting = 83177.41915145 -82781.07460591
entropy T*S EENTRO = 0.09276910
eigenvalues EBANDS = -5296.52609282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55771784 eV
energy without entropy = -846.65048695 energy(sigma->0) = -846.58864088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.4276726E-01 (-0.5939434E-02)
number of electron 560.0000402 magnetization
augmentation part 41.6743461 magnetization
Broyden mixing:
rms(total) = 0.13416E+00 rms(broyden)= 0.13337E+00
rms(prec ) = 0.14658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
2.5224 1.2751 1.0784 0.6430 0.6430 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78006.89874592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37066334
PAW double counting = 83084.13234406 -82687.75488839
entropy T*S EENTRO = 0.12952083
eigenvalues EBANDS = -5282.12125707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51495059 eV
energy without entropy = -846.64447142 energy(sigma->0) = -846.55812420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1473386E-01 (-0.1082199E-01)
number of electron 560.0000400 magnetization
augmentation part 41.6766827 magnetization
Broyden mixing:
rms(total) = 0.71254E-01 rms(broyden)= 0.70774E-01
rms(prec ) = 0.83513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.5599 1.5338 1.0474 0.9629 0.9629 0.3755 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78012.48485902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44092788
PAW double counting = 83045.57828043 -82649.18105433
entropy T*S EENTRO = 0.13466778
eigenvalues EBANDS = -5276.61559204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50021673 eV
energy without entropy = -846.63488451 energy(sigma->0) = -846.54510599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5604653E-02 (-0.3787855E-02)
number of electron 560.0000401 magnetization
augmentation part 41.6788501 magnetization
Broyden mixing:
rms(total) = 0.71948E-01 rms(broyden)= 0.71584E-01
rms(prec ) = 0.90052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
2.5695 1.4104 1.0742 1.0162 1.0162 0.4468 0.3618 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78027.29718995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60325304
PAW double counting = 82759.73175393 -82363.26705060
entropy T*S EENTRO = 0.13866097
eigenvalues EBANDS = -5262.03145203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49461208 eV
energy without entropy = -846.63327305 energy(sigma->0) = -846.54083240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.2735459E-02 (-0.6774326E-02)
number of electron 560.0000401 magnetization
augmentation part 41.6783430 magnetization
Broyden mixing:
rms(total) = 0.56651E-01 rms(broyden)= 0.56048E-01
rms(prec ) = 0.74181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
2.5349 2.3334 1.0125 1.0125 0.9437 0.9437 0.3884 0.3884 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78032.01429798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63349921
PAW double counting = 82769.14571366 -82372.67769288
entropy T*S EENTRO = 0.13934443
eigenvalues EBANDS = -5257.34585561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49187662 eV
energy without entropy = -846.63122105 energy(sigma->0) = -846.53832476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.5056700E-02 (-0.5357523E-02)
number of electron 560.0000400 magnetization
augmentation part 41.6792022 magnetization
Broyden mixing:
rms(total) = 0.45915E-01 rms(broyden)= 0.45410E-01
rms(prec ) = 0.57966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.5549 2.3674 0.8855 0.8855 1.0285 1.0285 0.8452 0.3644 0.3644 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78051.27914505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76371442
PAW double counting = 82452.31244443 -82055.77716320
entropy T*S EENTRO = 0.14799868
eigenvalues EBANDS = -5238.28208176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48681992 eV
energy without entropy = -846.63481860 energy(sigma->0) = -846.53615281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1931846E-02 (-0.1112218E-02)
number of electron 560.0000400 magnetization
augmentation part 41.6751725 magnetization
Broyden mixing:
rms(total) = 0.33511E-01 rms(broyden)= 0.33477E-01
rms(prec ) = 0.43517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
2.5892 2.4116 1.0843 1.0843 1.0554 1.0554 0.6805 0.6805 0.3698 0.3698
0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78057.01515227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80504805
PAW double counting = 82428.31069957 -82031.76489218
entropy T*S EENTRO = 0.14663060
eigenvalues EBANDS = -5232.59463440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48488807 eV
energy without entropy = -846.63151867 energy(sigma->0) = -846.53376494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1944832E-03 (-0.6181869E-03)
number of electron 560.0000401 magnetization
augmentation part 41.6769268 magnetization
Broyden mixing:
rms(total) = 0.26696E-01 rms(broyden)= 0.26651E-01
rms(prec ) = 0.33399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
2.6369 2.2550 1.2908 1.2908 1.0227 1.0227 0.7064 0.7064 0.6024 0.3670
0.3670 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78064.64050308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82704710
PAW double counting = 82420.64707026 -82024.08483117
entropy T*S EENTRO = 0.14650876
eigenvalues EBANDS = -5225.00778699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48508256 eV
energy without entropy = -846.63159132 energy(sigma->0) = -846.53391881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) :-0.1066281E-02 (-0.3222484E-03)
number of electron 560.0000401 magnetization
augmentation part 41.6769626 magnetization
Broyden mixing:
rms(total) = 0.18434E-01 rms(broyden)= 0.18250E-01
rms(prec ) = 0.23865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.8694 2.5865 1.2118 1.2118 1.1187 1.1187 0.8408 0.8408 0.5900 0.5900
0.3695 0.3695 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78071.27163480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84940589
PAW double counting = 82443.42807405 -82046.86119774
entropy T*S EENTRO = 0.14621033
eigenvalues EBANDS = -5218.40441911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48614884 eV
energy without entropy = -846.63235916 energy(sigma->0) = -846.53488561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1631841E-02 (-0.2578867E-03)
number of electron 560.0000401 magnetization
augmentation part 41.6770138 magnetization
Broyden mixing:
rms(total) = 0.99095E-02 rms(broyden)= 0.98565E-02
rms(prec ) = 0.13652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
3.1506 2.5802 1.3423 1.3423 1.1532 1.1532 0.8335 0.8335 0.7413 0.7413
0.3692 0.3692 0.4292 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78079.12353248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88290196
PAW double counting = 82397.58472216 -82001.00719191
entropy T*S EENTRO = 0.14879703
eigenvalues EBANDS = -5210.60089000
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48778068 eV
energy without entropy = -846.63657771 energy(sigma->0) = -846.53737969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2751561E-02 (-0.1649921E-03)
number of electron 560.0000400 magnetization
augmentation part 41.6765379 magnetization
Broyden mixing:
rms(total) = 0.77234E-02 rms(broyden)= 0.76858E-02
rms(prec ) = 0.10025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
3.6180 2.5990 1.8989 1.1315 1.1137 1.1137 0.8983 0.8983 0.8001 0.8001
0.3693 0.3693 0.4661 0.4661 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78085.36378445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89903414
PAW double counting = 82410.58623109 -82014.00685123
entropy T*S EENTRO = 0.14949034
eigenvalues EBANDS = -5204.38206468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49053224 eV
energy without entropy = -846.64002258 energy(sigma->0) = -846.54036235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2760340E-02 (-0.7238585E-04)
number of electron 560.0000400 magnetization
augmentation part 41.6768239 magnetization
Broyden mixing:
rms(total) = 0.73299E-02 rms(broyden)= 0.72970E-02
rms(prec ) = 0.90575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
4.2911 2.6295 2.2236 1.2025 1.2025 1.0095 1.0095 0.9513 0.9513 0.7753
0.7753 0.3692 0.3692 0.4634 0.4634 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78090.43512243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90734594
PAW double counting = 82438.73789856 -82042.16032640
entropy T*S EENTRO = 0.14964815
eigenvalues EBANDS = -5199.32014896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49329258 eV
energy without entropy = -846.64294073 energy(sigma->0) = -846.54317530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2012322E-02 (-0.3844844E-04)
number of electron 560.0000400 magnetization
augmentation part 41.6760273 magnetization
Broyden mixing:
rms(total) = 0.44721E-02 rms(broyden)= 0.44638E-02
rms(prec ) = 0.54876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
5.1233 2.6597 2.2286 1.3538 1.3538 0.9911 0.9911 1.0195 1.0195 0.7717
0.7717 0.7302 0.3692 0.3692 0.4746 0.4746 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78093.86494240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91745532
PAW double counting = 82453.45475326 -82056.88119549
entropy T*S EENTRO = 0.14979759
eigenvalues EBANDS = -5195.89858574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49530490 eV
energy without entropy = -846.64510249 energy(sigma->0) = -846.54523743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1173706E-02 (-0.1381630E-04)
number of electron 560.0000400 magnetization
augmentation part 41.6757327 magnetization
Broyden mixing:
rms(total) = 0.19810E-02 rms(broyden)= 0.19462E-02
rms(prec ) = 0.25583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
5.7088 2.7306 2.4492 1.4023 1.4023 1.0933 1.0933 0.9540 0.9540 0.8752
0.8752 0.7642 0.7642 0.3692 0.3692 0.4685 0.4685 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78095.62426951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92042523
PAW double counting = 82454.95362197 -82058.38215374
entropy T*S EENTRO = 0.15000344
eigenvalues EBANDS = -5194.14151855
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49647861 eV
energy without entropy = -846.64648204 energy(sigma->0) = -846.54647975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.6136904E-03 (-0.3802838E-05)
number of electron 560.0000400 magnetization
augmentation part 41.6757266 magnetization
Broyden mixing:
rms(total) = 0.14374E-02 rms(broyden)= 0.14346E-02
rms(prec ) = 0.17931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
6.2688 2.8839 2.5552 1.5668 1.5668 1.0328 1.0328 1.1406 1.1406 0.7575
0.7575 0.8515 0.8602 0.8602 0.3692 0.3692 0.4713 0.4713 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78096.35810700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91971366
PAW double counting = 82459.94048453 -82063.37051478
entropy T*S EENTRO = 0.14985844
eigenvalues EBANDS = -5193.40593970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49709230 eV
energy without entropy = -846.64695073 energy(sigma->0) = -846.54704511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.3912761E-03 (-0.3119415E-05)
number of electron 560.0000400 magnetization
augmentation part 41.6758467 magnetization
Broyden mixing:
rms(total) = 0.11283E-02 rms(broyden)= 0.11267E-02
rms(prec ) = 0.13487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
6.8349 2.8691 2.5704 1.6961 1.6961 1.3901 1.0462 1.0462 0.9722 0.9722
0.9972 0.7595 0.7595 0.8895 0.8181 0.3692 0.3692 0.2293 0.4706 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78096.79762346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91891910
PAW double counting = 82460.54970194 -82063.98014512
entropy T*S EENTRO = 0.14978208
eigenvalues EBANDS = -5192.96553067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49748357 eV
energy without entropy = -846.64726565 energy(sigma->0) = -846.54741093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1579335E-03 (-0.1411589E-05)
number of electron 560.0000400 magnetization
augmentation part 41.6758577 magnetization
Broyden mixing:
rms(total) = 0.53027E-03 rms(broyden)= 0.52589E-03
rms(prec ) = 0.64633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
7.2255 3.1871 2.4864 2.3965 1.4957 1.4957 1.0643 1.0643 1.0471 1.0471
0.7610 0.7610 0.8877 0.8877 0.8266 0.6902 0.2293 0.3692 0.3692 0.4704
0.4704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78096.93819343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91869258
PAW double counting = 82458.70527268 -82062.13542312
entropy T*S EENTRO = 0.14974541
eigenvalues EBANDS = -5192.82514819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49764151 eV
energy without entropy = -846.64738691 energy(sigma->0) = -846.54755664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9038869E-04 (-0.6830358E-06)
number of electron 560.0000400 magnetization
augmentation part 41.6758587 magnetization
Broyden mixing:
rms(total) = 0.53879E-03 rms(broyden)= 0.53676E-03
rms(prec ) = 0.61503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
7.5956 3.5132 2.6089 2.2696 1.6934 1.2747 1.2747 1.0109 1.0109 1.1038
1.0460 1.0460 0.7566 0.7566 0.8442 0.8442 0.7294 0.2293 0.3692 0.3692
0.4706 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78097.00447041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91852963
PAW double counting = 82457.66156112 -82061.09164021
entropy T*S EENTRO = 0.14969283
eigenvalues EBANDS = -5192.75881741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49773190 eV
energy without entropy = -846.64742472 energy(sigma->0) = -846.54762950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3847763E-04 (-0.2816072E-06)
number of electron 560.0000400 magnetization
augmentation part 41.6758592 magnetization
Broyden mixing:
rms(total) = 0.26462E-03 rms(broyden)= 0.26371E-03
rms(prec ) = 0.31039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
7.7488 3.7057 2.5620 2.3104 2.3104 1.3729 1.3729 1.0383 1.0383 1.1022
1.1022 0.7569 0.7569 0.9171 0.9171 0.8216 0.8216 0.7113 0.3692 0.3692
0.2293 0.4706 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78097.04638718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91873054
PAW double counting = 82457.78480768 -82061.21483724
entropy T*S EENTRO = 0.14966101
eigenvalues EBANDS = -5192.71715774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49777037 eV
energy without entropy = -846.64743138 energy(sigma->0) = -846.54765738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1584650E-04 (-0.2004987E-06)
number of electron 560.0000400 magnetization
augmentation part 41.6758551 magnetization
Broyden mixing:
rms(total) = 0.18748E-03 rms(broyden)= 0.18677E-03
rms(prec ) = 0.22037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
7.8065 3.7390 2.5570 2.4441 2.4441 1.3944 1.3944 1.0355 1.0355 1.0083
1.0083 1.0859 1.0859 0.7578 0.7578 0.8609 0.8609 0.7880 0.7880 0.3692
0.3692 0.2293 0.4706 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78097.03975182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91877360
PAW double counting = 82457.79150481 -82061.22145933
entropy T*S EENTRO = 0.14963054
eigenvalues EBANDS = -5192.72389658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49778622 eV
energy without entropy = -846.64741676 energy(sigma->0) = -846.54766307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5068410E-05 (-0.7411723E-07)
number of electron 560.0000400 magnetization
augmentation part 41.6758551 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91024157
-Hartree energ DENC = -78097.03454535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91881019
PAW double counting = 82457.40833257 -82060.83816542
entropy T*S EENTRO = 0.14961755
eigenvalues EBANDS = -5192.72925338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49779129 eV
energy without entropy = -846.64740883 energy(sigma->0) = -846.54766380
--------------------------------------------------------------------------------------------------------
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 -90.0979 2 -90.1149 3 -90.1378 4 -89.9216 5 -89.9522
6 -90.1080 7 -90.2551 8 -90.0465 9 -90.0662 10 -89.6556
11 -89.9213 12 -90.2204 13 -90.1055 14 -90.0310 15 -90.2239
16 -90.0762 17 -90.9665 18 -89.9251 19 -90.1836 20 -90.0768
21 -90.2478 22 -90.0128 23 -89.9999 24 -90.5119 25 -89.9263
26 -90.3441 27 -90.0883 28 -91.0880 29 -90.6120 30 -90.4424
31 -90.2386 32 -75.4756 33 -76.0888 34 -75.9892 35 -76.0294
36 -76.4688 37 -75.9499 38 -75.9820 39 -75.6312 40 -75.9891
41 -76.1109 42 -76.0100 43 -75.7286 44 -75.9774 45 -76.2345
46 -75.9534 47 -76.4958 48 -75.4580 49 -75.9320 50 -75.9420
51 -75.8389 52 -76.4558 53 -76.0669 54 -76.0005 55 -76.1282
56 -75.9961 57 -76.1041 58 -76.0059 59 -76.1693 60 -75.9401
61 -75.9127 62 -76.3335 63 -75.4645 64 -76.2700 65 -75.9513
66 -76.7096 67 -76.5009 68 -76.2025 69 -75.9508 70 -76.3706
71 -76.0092 72 -76.1899 73 -76.0024 74 -76.3283 75 -76.0182
76 -76.5191 77 -76.0675 78 -76.1958 79 -75.4620 80 -75.8738
81 -75.9316 82 -76.3735 83 -76.5064 84 -75.9926 85 -75.9820
86 -76.7015 87 -76.0190 88 -76.3200 89 -76.0150 90 -76.2412
91 -75.9493 92 -75.9672 93 -75.9619 94 -75.8329 95 -76.2548
96 -76.2659 97 -76.1425 98 -76.1502 99 -75.7221 100 -75.7218
101 -76.0587 102 -38.9549 103 -40.6988 104 -38.9682 105 -40.6785
106 -38.9370 107 -40.7246 108 -38.9550 109 -40.7321 110 -40.2351
111 -40.2179 112 -40.4191 113 -40.0277 114 -39.8397 115 -40.0523
116 -40.3480 117 -40.1972
E-fermi : -2.3066 XC(G=0): -6.1309 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1981 2.00000
2 -21.6849 2.00000
3 -21.6309 2.00000
4 -21.5262 2.00000
5 -21.4887 2.00000
6 -21.3781 2.00000
7 -21.3709 2.00000
8 -21.3472 2.00000
9 -21.3150 2.00000
10 -21.2782 2.00000
11 -21.2701 2.00000
12 -21.2532 2.00000
13 -21.1833 2.00000
14 -21.1087 2.00000
15 -21.0284 2.00000
16 -20.9640 2.00000
17 -20.9260 2.00000
18 -20.9084 2.00000
19 -20.8362 2.00000
20 -20.8160 2.00000
21 -20.7731 2.00000
22 -20.7664 2.00000
23 -20.7494 2.00000
24 -20.6896 2.00000
25 -20.5941 2.00000
26 -20.5203 2.00000
27 -20.4436 2.00000
28 -20.4096 2.00000
29 -20.3417 2.00000
30 -20.3264 2.00000
31 -20.3096 2.00000
32 -20.2784 2.00000
33 -20.2531 2.00000
34 -20.1950 2.00000
35 -20.1851 2.00000
36 -20.1176 2.00000
37 -20.0979 2.00000
38 -20.0704 2.00000
39 -20.0548 2.00000
40 -20.0278 2.00000
41 -19.9961 2.00000
42 -19.9465 2.00000
43 -19.9369 2.00000
44 -19.9010 2.00000
45 -19.8798 2.00000
46 -19.8367 2.00000
47 -19.8228 2.00000
48 -19.7993 2.00000
49 -19.7709 2.00000
50 -19.7455 2.00000
51 -19.7332 2.00000
52 -19.7231 2.00000
53 -19.7064 2.00000
54 -19.6880 2.00000
55 -19.6695 2.00000
56 -19.6657 2.00000
57 -19.6635 2.00000
58 -19.6539 2.00000
59 -19.6383 2.00000
60 -19.6376 2.00000
61 -19.6313 2.00000
62 -19.6204 2.00000
63 -19.6169 2.00000
64 -19.5988 2.00000
65 -19.5841 2.00000
66 -19.5692 2.00000
67 -19.5577 2.00000
68 -19.5501 2.00000
69 -19.5463 2.00000
70 -19.4076 2.00000
71 -11.5322 2.00000
72 -11.1034 2.00000
73 -11.0105 2.00000
74 -10.7661 2.00000
75 -10.7650 2.00000
76 -10.7185 2.00000
77 -10.7009 2.00000
78 -10.6655 2.00000
79 -10.6250 2.00000
80 -10.5107 2.00000
81 -10.3307 2.00000
82 -9.9670 2.00000
83 -9.9516 2.00000
84 -9.8953 2.00000
85 -9.7757 2.00000
86 -9.7651 2.00000
87 -9.7451 2.00000
88 -9.7026 2.00000
89 -9.6826 2.00000
90 -9.5848 2.00000
91 -9.5595 2.00000
92 -9.2681 2.00000
93 -9.0124 2.00000
94 -8.9000 2.00000
95 -8.8633 2.00000
96 -8.7963 2.00000
97 -8.7413 2.00000
98 -8.7208 2.00000
99 -8.6338 2.00000
100 -8.6123 2.00000
101 -8.5617 2.00000
102 -8.5099 2.00000
103 -8.4269 2.00000
104 -8.3187 2.00000
105 -8.2892 2.00000
106 -8.2398 2.00000
107 -8.1739 2.00000
108 -8.1067 2.00000
109 -8.0232 2.00000
110 -8.0163 2.00000
111 -8.0013 2.00000
112 -7.9875 2.00000
113 -7.9027 2.00000
114 -7.8816 2.00000
115 -7.8760 2.00000
116 -7.8281 2.00000
117 -7.8177 2.00000
118 -7.8015 2.00000
119 -7.7527 2.00000
120 -7.7192 2.00000
121 -7.6911 2.00000
122 -7.6522 2.00000
123 -7.6446 2.00000
124 -7.6065 2.00000
125 -7.5646 2.00000
126 -7.5359 2.00000
127 -7.5121 2.00000
128 -7.4774 2.00000
129 -7.4612 2.00000
130 -7.4352 2.00000
131 -7.4192 2.00000
132 -7.3988 2.00000
133 -7.3503 2.00000
134 -7.3360 2.00000
135 -7.3298 2.00000
136 -7.2366 2.00000
137 -7.1944 2.00000
138 -7.1781 2.00000
139 -6.9726 2.00000
140 -6.9008 2.00000
141 -6.7238 2.00000
142 -6.3589 2.00000
143 -6.0437 2.00000
144 -5.8187 2.00000
145 -5.7388 2.00000
146 -5.6637 2.00000
147 -5.6609 2.00000
148 -5.5717 2.00000
149 -5.4978 2.00000
150 -5.4740 2.00000
151 -5.4252 2.00000
152 -5.4087 2.00000
153 -5.3806 2.00000
154 -5.3462 2.00000
155 -5.3304 2.00000
156 -5.2835 2.00000
157 -5.2731 2.00000
158 -5.2685 2.00000
159 -5.2416 2.00000
160 -5.2107 2.00000
161 -5.1976 2.00000
162 -5.1563 2.00000
163 -5.1393 2.00000
164 -5.1246 2.00000
165 -5.1063 2.00000
166 -5.0907 2.00000
167 -5.0475 2.00000
168 -4.9943 2.00000
169 -4.9581 2.00000
170 -4.9381 2.00000
171 -4.9184 2.00000
172 -4.9035 2.00000
173 -4.8816 2.00000
174 -4.8341 2.00000
175 -4.8251 2.00000
176 -4.8144 2.00000
177 -4.7856 2.00000
178 -4.7578 2.00000
179 -4.7094 2.00000
180 -4.6924 2.00000
181 -4.6697 2.00000
182 -4.6440 2.00000
183 -4.6392 2.00000
184 -4.6194 2.00000
185 -4.5829 2.00000
186 -4.5603 2.00000
187 -4.5535 2.00000
188 -4.5384 2.00000
189 -4.5319 2.00000
190 -4.5143 2.00000
191 -4.4968 2.00000
192 -4.4401 2.00000
193 -4.4293 2.00000
194 -4.4126 2.00000
195 -4.3961 2.00000
196 -4.3876 2.00000
197 -4.3423 2.00000
198 -4.3352 2.00000
199 -4.3258 2.00000
200 -4.2726 2.00000
201 -4.2433 2.00000
202 -4.2070 2.00000
203 -4.1847 2.00000
204 -4.1597 2.00000
205 -4.1412 2.00000
206 -4.1255 2.00000
207 -4.1113 2.00000
208 -4.0774 2.00000
209 -4.0668 2.00000
210 -4.0497 2.00000
211 -4.0415 2.00000
212 -4.0143 2.00000
213 -3.9722 2.00000
214 -3.9137 2.00000
215 -3.8857 2.00000
216 -3.8680 2.00000
217 -3.8522 2.00000
218 -3.8065 2.00000
219 -3.7882 2.00000
220 -3.7715 2.00000
221 -3.7598 2.00000
222 -3.7365 2.00000
223 -3.7235 2.00000
224 -3.6798 2.00000
225 -3.6594 2.00000
226 -3.6267 2.00000
227 -3.6156 2.00000
228 -3.5976 2.00000
229 -3.5815 2.00000
230 -3.5714 2.00000
231 -3.5577 2.00000
232 -3.5477 2.00000
233 -3.5338 2.00000
234 -3.4872 2.00000
235 -3.4744 2.00000
236 -3.4263 2.00000
237 -3.4156 2.00000
238 -3.4033 2.00000
239 -3.3851 2.00000
240 -3.3664 2.00000
241 -3.3612 2.00000
242 -3.3174 2.00000
243 -3.2963 2.00000
244 -3.2794 2.00000
245 -3.2485 2.00000
246 -3.2110 2.00000
247 -3.1824 2.00000
248 -3.1664 2.00000
249 -3.1564 2.00000
250 -3.1490 2.00000
251 -3.1225 2.00000
252 -3.1070 2.00000
253 -3.0809 2.00000
254 -3.0555 2.00000
255 -3.0327 2.00000
256 -3.0043 2.00001
257 -2.9943 2.00001
258 -2.9617 2.00004
259 -2.9594 2.00004
260 -2.9395 2.00007
261 -2.9363 2.00008
262 -2.8989 2.00023
263 -2.8817 2.00037
264 -2.8573 2.00069
265 -2.8495 2.00084
266 -2.8026 2.00253
267 -2.7511 2.00731
268 -2.7267 2.01141
269 -2.6965 2.01876
270 -2.6600 2.03145
271 -2.6562 2.03303
272 -2.5926 2.06126
273 -2.5497 2.07089
274 -2.5362 2.06890
275 -2.5006 2.04345
276 -2.4847 2.01930
277 -2.4591 1.95970
278 -2.4433 1.90797
279 -2.4087 1.75147
280 -2.3966 1.68250
281 2.6885 -0.00000
282 3.1127 0.00000
283 3.6562 0.00000
284 4.0532 0.00000
285 4.3694 0.00000
286 4.3914 0.00000
287 4.4933 0.00000
288 4.5854 0.00000
289 4.6665 0.00000
290 4.8571 0.00000
291 4.9711 0.00000
292 5.0570 0.00000
293 5.1036 0.00000
294 5.2870 0.00000
295 5.2977 0.00000
296 5.3739 0.00000
297 5.4011 0.00000
298 5.4451 0.00000
299 5.5357 0.00000
300 5.5552 0.00000
301 5.5812 0.00000
302 5.7223 0.00000
303 5.7838 0.00000
304 5.8375 0.00000
305 5.8712 0.00000
306 5.9476 0.00000
307 6.0327 0.00000
308 6.1147 0.00000
309 6.1578 0.00000
310 6.2264 0.00000
311 6.2504 0.00000
312 6.2789 0.00000
313 6.3431 0.00000
314 6.3779 0.00000
315 6.4186 0.00000
316 6.4475 0.00000
317 6.4774 0.00000
318 6.5021 0.00000
319 6.5590 0.00000
320 6.5631 0.00000
321 6.6117 0.00000
322 6.6219 0.00000
323 6.6471 0.00000
324 6.6952 0.00000
325 6.7081 0.00000
326 6.7669 0.00000
327 6.7941 0.00000
328 6.8129 0.00000
329 6.8625 0.00000
330 6.8924 0.00000
331 6.9285 0.00000
332 6.9389 0.00000
333 6.9524 0.00000
334 7.0054 0.00000
335 7.0284 0.00000
336 7.0596 0.00000
337 7.0993 0.00000
338 7.1093 0.00000
339 7.1313 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1784 2.00000
2 -21.7288 2.00000
3 -21.5899 2.00000
4 -21.5293 2.00000
5 -21.4586 2.00000
6 -21.4384 2.00000
7 -21.4021 2.00000
8 -21.3365 2.00000
9 -21.2752 2.00000
10 -21.2578 2.00000
11 -21.2329 2.00000
12 -21.1917 2.00000
13 -21.1557 2.00000
14 -21.1382 2.00000
15 -21.1246 2.00000
16 -21.1107 2.00000
17 -21.0351 2.00000
18 -20.9925 2.00000
19 -20.8088 2.00000
20 -20.7720 2.00000
21 -20.7390 2.00000
22 -20.7282 2.00000
23 -20.6640 2.00000
24 -20.6224 2.00000
25 -20.5010 2.00000
26 -20.4828 2.00000
27 -20.4540 2.00000
28 -20.4294 2.00000
29 -20.4186 2.00000
30 -20.3750 2.00000
31 -20.2708 2.00000
32 -20.2422 2.00000
33 -20.2161 2.00000
34 -20.1760 2.00000
35 -20.1531 2.00000
36 -20.1488 2.00000
37 -20.1245 2.00000
38 -20.0630 2.00000
39 -20.0282 2.00000
40 -20.0181 2.00000
41 -19.9655 2.00000
42 -19.9486 2.00000
43 -19.9163 2.00000
44 -19.8908 2.00000
45 -19.8711 2.00000
46 -19.8545 2.00000
47 -19.8347 2.00000
48 -19.7833 2.00000
49 -19.7797 2.00000
50 -19.7695 2.00000
51 -19.7539 2.00000
52 -19.7247 2.00000
53 -19.7096 2.00000
54 -19.7049 2.00000
55 -19.6866 2.00000
56 -19.6714 2.00000
57 -19.6641 2.00000
58 -19.6580 2.00000
59 -19.6489 2.00000
60 -19.6414 2.00000
61 -19.6379 2.00000
62 -19.6307 2.00000
63 -19.6261 2.00000
64 -19.6115 2.00000
65 -19.5970 2.00000
66 -19.5711 2.00000
67 -19.5598 2.00000
68 -19.5500 2.00000
69 -19.5468 2.00000
70 -19.4046 2.00000
71 -11.3028 2.00000
72 -11.2119 2.00000
73 -11.0039 2.00000
74 -10.9043 2.00000
75 -10.8546 2.00000
76 -10.7006 2.00000
77 -10.5234 2.00000
78 -10.4975 2.00000
79 -10.4545 2.00000
80 -10.4178 2.00000
81 -10.3767 2.00000
82 -10.3363 2.00000
83 -10.3316 2.00000
84 -10.1744 2.00000
85 -9.8491 2.00000
86 -9.8110 2.00000
87 -9.7907 2.00000
88 -9.6677 2.00000
89 -9.3492 2.00000
90 -9.1589 2.00000
91 -9.1292 2.00000
92 -9.0644 2.00000
93 -9.0577 2.00000
94 -9.0379 2.00000
95 -9.0014 2.00000
96 -8.9217 2.00000
97 -8.8859 2.00000
98 -8.7912 2.00000
99 -8.7303 2.00000
100 -8.6874 2.00000
101 -8.6333 2.00000
102 -8.5234 2.00000
103 -8.3702 2.00000
104 -8.3385 2.00000
105 -8.2738 2.00000
106 -8.2002 2.00000
107 -8.1451 2.00000
108 -8.0829 2.00000
109 -8.0412 2.00000
110 -8.0149 2.00000
111 -8.0134 2.00000
112 -8.0024 2.00000
113 -7.9346 2.00000
114 -7.8655 2.00000
115 -7.8394 2.00000
116 -7.8189 2.00000
117 -7.8114 2.00000
118 -7.7701 2.00000
119 -7.7421 2.00000
120 -7.7018 2.00000
121 -7.6700 2.00000
122 -7.6097 2.00000
123 -7.6004 2.00000
124 -7.5714 2.00000
125 -7.5565 2.00000
126 -7.5433 2.00000
127 -7.5098 2.00000
128 -7.5014 2.00000
129 -7.4759 2.00000
130 -7.4450 2.00000
131 -7.4081 2.00000
132 -7.3993 2.00000
133 -7.3713 2.00000
134 -7.3466 2.00000
135 -7.3375 2.00000
136 -7.2835 2.00000
137 -7.2491 2.00000
138 -7.2346 2.00000
139 -6.9417 2.00000
140 -6.8859 2.00000
141 -6.7097 2.00000
142 -6.4051 2.00000
143 -5.9617 2.00000
144 -5.8618 2.00000
145 -5.7123 2.00000
146 -5.6932 2.00000
147 -5.6843 2.00000
148 -5.5767 2.00000
149 -5.5450 2.00000
150 -5.4596 2.00000
151 -5.4446 2.00000
152 -5.4105 2.00000
153 -5.3848 2.00000
154 -5.3573 2.00000
155 -5.3127 2.00000
156 -5.2758 2.00000
157 -5.2264 2.00000
158 -5.2147 2.00000
159 -5.1980 2.00000
160 -5.1807 2.00000
161 -5.1645 2.00000
162 -5.1313 2.00000
163 -5.1215 2.00000
164 -5.0857 2.00000
165 -5.0668 2.00000
166 -5.0602 2.00000
167 -5.0412 2.00000
168 -5.0157 2.00000
169 -4.9739 2.00000
170 -4.9637 2.00000
171 -4.9455 2.00000
172 -4.9291 2.00000
173 -4.9194 2.00000
174 -4.8952 2.00000
175 -4.8780 2.00000
176 -4.8502 2.00000
177 -4.8287 2.00000
178 -4.7601 2.00000
179 -4.7426 2.00000
180 -4.7194 2.00000
181 -4.6961 2.00000
182 -4.6638 2.00000
183 -4.6253 2.00000
184 -4.6032 2.00000
185 -4.5878 2.00000
186 -4.5594 2.00000
187 -4.5510 2.00000
188 -4.5268 2.00000
189 -4.5091 2.00000
190 -4.4681 2.00000
191 -4.4644 2.00000
192 -4.4406 2.00000
193 -4.4242 2.00000
194 -4.4068 2.00000
195 -4.3872 2.00000
196 -4.3644 2.00000
197 -4.3244 2.00000
198 -4.2790 2.00000
199 -4.2757 2.00000
200 -4.2620 2.00000
201 -4.2480 2.00000
202 -4.2051 2.00000
203 -4.1730 2.00000
204 -4.1292 2.00000
205 -4.1108 2.00000
206 -4.0919 2.00000
207 -4.0860 2.00000
208 -4.0428 2.00000
209 -4.0386 2.00000
210 -4.0106 2.00000
211 -3.9946 2.00000
212 -3.9689 2.00000
213 -3.9594 2.00000
214 -3.9505 2.00000
215 -3.9319 2.00000
216 -3.9073 2.00000
217 -3.8821 2.00000
218 -3.8432 2.00000
219 -3.8024 2.00000
220 -3.7918 2.00000
221 -3.7772 2.00000
222 -3.7655 2.00000
223 -3.7372 2.00000
224 -3.7153 2.00000
225 -3.7029 2.00000
226 -3.6894 2.00000
227 -3.6648 2.00000
228 -3.6236 2.00000
229 -3.6125 2.00000
230 -3.5970 2.00000
231 -3.5833 2.00000
232 -3.5663 2.00000
233 -3.5507 2.00000
234 -3.5015 2.00000
235 -3.4877 2.00000
236 -3.4518 2.00000
237 -3.4372 2.00000
238 -3.4168 2.00000
239 -3.3944 2.00000
240 -3.3784 2.00000
241 -3.3309 2.00000
242 -3.2809 2.00000
243 -3.2497 2.00000
244 -3.2447 2.00000
245 -3.2257 2.00000
246 -3.2041 2.00000
247 -3.1709 2.00000
248 -3.1688 2.00000
249 -3.1533 2.00000
250 -3.1362 2.00000
251 -3.1042 2.00000
252 -3.0717 2.00000
253 -3.0637 2.00000
254 -3.0458 2.00000
255 -3.0171 2.00001
256 -3.0012 2.00001
257 -2.9702 2.00003
258 -2.9665 2.00003
259 -2.9464 2.00006
260 -2.9251 2.00011
261 -2.9194 2.00013
262 -2.8948 2.00026
263 -2.8696 2.00051
264 -2.8360 2.00117
265 -2.8151 2.00191
266 -2.7928 2.00314
267 -2.7674 2.00532
268 -2.7218 2.01241
269 -2.7117 2.01472
270 -2.6930 2.01981
271 -2.6076 2.05488
272 -2.5967 2.05960
273 -2.5844 2.06433
274 -2.5532 2.07090
275 -2.5283 2.06607
276 -2.4928 2.03277
277 -2.4906 2.02934
278 -2.4514 1.93590
279 -2.4476 1.92322
280 -2.4146 1.78224
281 2.9592 -0.00000
282 3.5261 0.00000
283 3.6130 0.00000
284 3.7862 0.00000
285 4.0525 0.00000
286 4.2207 0.00000
287 4.4654 0.00000
288 4.6562 0.00000
289 4.7126 0.00000
290 4.7337 0.00000
291 4.8053 0.00000
292 4.8812 0.00000
293 5.0514 0.00000
294 5.1370 0.00000
295 5.1973 0.00000
296 5.3307 0.00000
297 5.4655 0.00000
298 5.5849 0.00000
299 5.6396 0.00000
300 5.6517 0.00000
301 5.7697 0.00000
302 5.7957 0.00000
303 5.8302 0.00000
304 5.8939 0.00000
305 5.9544 0.00000
306 5.9868 0.00000
307 6.0323 0.00000
308 6.1092 0.00000
309 6.1644 0.00000
310 6.2165 0.00000
311 6.2218 0.00000
312 6.2514 0.00000
313 6.2888 0.00000
314 6.3522 0.00000
315 6.4226 0.00000
316 6.4641 0.00000
317 6.4878 0.00000
318 6.5424 0.00000
319 6.5885 0.00000
320 6.6135 0.00000
321 6.6520 0.00000
322 6.6826 0.00000
323 6.7138 0.00000
324 6.7372 0.00000
325 6.7751 0.00000
326 6.8262 0.00000
327 6.8373 0.00000
328 6.8571 0.00000
329 6.8681 0.00000
330 6.9079 0.00000
331 6.9227 0.00000
332 6.9485 0.00000
333 6.9695 0.00000
334 6.9857 0.00000
335 7.0190 0.00000
336 7.0303 0.00000
337 7.0650 0.00000
338 7.1106 0.00000
339 7.1237 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1865 2.00000
2 -21.6662 2.00000
3 -21.5841 2.00000
4 -21.5427 2.00000
5 -21.4947 2.00000
6 -21.4540 2.00000
7 -21.4339 2.00000
8 -21.3086 2.00000
9 -21.2475 2.00000
10 -21.2298 2.00000
11 -21.2208 2.00000
12 -21.2131 2.00000
13 -21.1892 2.00000
14 -21.1333 2.00000
15 -21.1262 2.00000
16 -21.1095 2.00000
17 -21.1089 2.00000
18 -20.9187 2.00000
19 -20.8397 2.00000
20 -20.8007 2.00000
21 -20.7624 2.00000
22 -20.7003 2.00000
23 -20.6451 2.00000
24 -20.5569 2.00000
25 -20.5201 2.00000
26 -20.4876 2.00000
27 -20.4626 2.00000
28 -20.4241 2.00000
29 -20.4026 2.00000
30 -20.3865 2.00000
31 -20.2987 2.00000
32 -20.2401 2.00000
33 -20.2016 2.00000
34 -20.1980 2.00000
35 -20.1954 2.00000
36 -20.1820 2.00000
37 -20.0952 2.00000
38 -20.0373 2.00000
39 -20.0280 2.00000
40 -20.0029 2.00000
41 -19.9624 2.00000
42 -19.9339 2.00000
43 -19.9158 2.00000
44 -19.8896 2.00000
45 -19.8603 2.00000
46 -19.8445 2.00000
47 -19.8120 2.00000
48 -19.7944 2.00000
49 -19.7671 2.00000
50 -19.7488 2.00000
51 -19.7348 2.00000
52 -19.7212 2.00000
53 -19.7122 2.00000
54 -19.7025 2.00000
55 -19.6785 2.00000
56 -19.6694 2.00000
57 -19.6658 2.00000
58 -19.6595 2.00000
59 -19.6586 2.00000
60 -19.6466 2.00000
61 -19.6217 2.00000
62 -19.6146 2.00000
63 -19.6090 2.00000
64 -19.6059 2.00000
65 -19.6050 2.00000
66 -19.6008 2.00000
67 -19.5954 2.00000
68 -19.5929 2.00000
69 -19.5668 2.00000
70 -19.4012 2.00000
71 -11.3323 2.00000
72 -11.2629 2.00000
73 -11.0420 2.00000
74 -10.9152 2.00000
75 -10.7245 2.00000
76 -10.6411 2.00000
77 -10.5450 2.00000
78 -10.4589 2.00000
79 -10.4261 2.00000
80 -10.3750 2.00000
81 -10.3603 2.00000
82 -10.3547 2.00000
83 -10.3248 2.00000
84 -10.2805 2.00000
85 -9.9136 2.00000
86 -9.8962 2.00000
87 -9.6909 2.00000
88 -9.6835 2.00000
89 -9.2826 2.00000
90 -9.1312 2.00000
91 -9.1279 2.00000
92 -9.0817 2.00000
93 -9.0582 2.00000
94 -9.0391 2.00000
95 -8.9811 2.00000
96 -8.9696 2.00000
97 -8.9023 2.00000
98 -8.7281 2.00000
99 -8.6805 2.00000
100 -8.4994 2.00000
101 -8.4985 2.00000
102 -8.4470 2.00000
103 -8.4158 2.00000
104 -8.3888 2.00000
105 -8.3559 2.00000
106 -8.2739 2.00000
107 -8.2684 2.00000
108 -8.2400 2.00000
109 -8.1970 2.00000
110 -8.0949 2.00000
111 -7.9948 2.00000
112 -7.9538 2.00000
113 -7.9368 2.00000
114 -7.8743 2.00000
115 -7.8489 2.00000
116 -7.8179 2.00000
117 -7.7869 2.00000
118 -7.7791 2.00000
119 -7.7214 2.00000
120 -7.6713 2.00000
121 -7.6498 2.00000
122 -7.6279 2.00000
123 -7.5943 2.00000
124 -7.5685 2.00000
125 -7.5598 2.00000
126 -7.5475 2.00000
127 -7.5320 2.00000
128 -7.5137 2.00000
129 -7.4714 2.00000
130 -7.4612 2.00000
131 -7.4267 2.00000
132 -7.4086 2.00000
133 -7.3959 2.00000
134 -7.3339 2.00000
135 -7.2914 2.00000
136 -7.2797 2.00000
137 -7.2491 2.00000
138 -7.1945 2.00000
139 -6.9534 2.00000
140 -6.9020 2.00000
141 -6.7296 2.00000
142 -6.3548 2.00000
143 -5.9955 2.00000
144 -5.8340 2.00000
145 -5.6775 2.00000
146 -5.6156 2.00000
147 -5.5149 2.00000
148 -5.4956 2.00000
149 -5.4892 2.00000
150 -5.4590 2.00000
151 -5.4185 2.00000
152 -5.4066 2.00000
153 -5.3830 2.00000
154 -5.3770 2.00000
155 -5.3525 2.00000
156 -5.3220 2.00000
157 -5.3189 2.00000
158 -5.2890 2.00000
159 -5.2220 2.00000
160 -5.2094 2.00000
161 -5.1928 2.00000
162 -5.1485 2.00000
163 -5.1280 2.00000
164 -5.0795 2.00000
165 -5.0432 2.00000
166 -5.0354 2.00000
167 -5.0172 2.00000
168 -5.0029 2.00000
169 -4.9546 2.00000
170 -4.9481 2.00000
171 -4.9337 2.00000
172 -4.9095 2.00000
173 -4.8974 2.00000
174 -4.8876 2.00000
175 -4.8499 2.00000
176 -4.8015 2.00000
177 -4.7767 2.00000
178 -4.7469 2.00000
179 -4.7401 2.00000
180 -4.7104 2.00000
181 -4.6918 2.00000
182 -4.6778 2.00000
183 -4.6486 2.00000
184 -4.6430 2.00000
185 -4.6063 2.00000
186 -4.6001 2.00000
187 -4.5871 2.00000
188 -4.5638 2.00000
189 -4.5469 2.00000
190 -4.5204 2.00000
191 -4.4912 2.00000
192 -4.4641 2.00000
193 -4.4363 2.00000
194 -4.4122 2.00000
195 -4.4013 2.00000
196 -4.3700 2.00000
197 -4.3373 2.00000
198 -4.3200 2.00000
199 -4.2892 2.00000
200 -4.2504 2.00000
201 -4.2137 2.00000
202 -4.1835 2.00000
203 -4.1455 2.00000
204 -4.1324 2.00000
205 -4.1007 2.00000
206 -4.0882 2.00000
207 -4.0719 2.00000
208 -4.0535 2.00000
209 -4.0433 2.00000
210 -4.0197 2.00000
211 -4.0043 2.00000
212 -3.9705 2.00000
213 -3.9417 2.00000
214 -3.9247 2.00000
215 -3.9178 2.00000
216 -3.9027 2.00000
217 -3.8579 2.00000
218 -3.8477 2.00000
219 -3.8306 2.00000
220 -3.7975 2.00000
221 -3.7790 2.00000
222 -3.7546 2.00000
223 -3.7449 2.00000
224 -3.7376 2.00000
225 -3.6846 2.00000
226 -3.6691 2.00000
227 -3.6643 2.00000
228 -3.6371 2.00000
229 -3.6025 2.00000
230 -3.5721 2.00000
231 -3.5447 2.00000
232 -3.5404 2.00000
233 -3.5200 2.00000
234 -3.4948 2.00000
235 -3.4491 2.00000
236 -3.4415 2.00000
237 -3.4302 2.00000
238 -3.4153 2.00000
239 -3.3536 2.00000
240 -3.3433 2.00000
241 -3.3207 2.00000
242 -3.2722 2.00000
243 -3.2546 2.00000
244 -3.2402 2.00000
245 -3.2096 2.00000
246 -3.2075 2.00000
247 -3.1916 2.00000
248 -3.1890 2.00000
249 -3.1515 2.00000
250 -3.1361 2.00000
251 -3.1333 2.00000
252 -3.1086 2.00000
253 -3.0800 2.00000
254 -3.0697 2.00000
255 -3.0495 2.00000
256 -3.0432 2.00000
257 -3.0104 2.00001
258 -2.9835 2.00002
259 -2.9642 2.00003
260 -2.9522 2.00005
261 -2.9046 2.00020
262 -2.8836 2.00035
263 -2.8655 2.00056
264 -2.8531 2.00077
265 -2.8226 2.00161
266 -2.7993 2.00272
267 -2.7742 2.00463
268 -2.7395 2.00907
269 -2.7201 2.01278
270 -2.6826 2.02312
271 -2.6085 2.05445
272 -2.6021 2.05728
273 -2.5990 2.05861
274 -2.5457 2.07064
275 -2.5119 2.05535
276 -2.4935 2.03379
277 -2.4535 1.94253
278 -2.4435 1.90856
279 -2.4299 1.85447
280 -2.4203 1.81065
281 3.1855 0.00000
282 3.3620 0.00000
283 3.5897 0.00000
284 3.6055 0.00000
285 4.0953 0.00000
286 4.2285 0.00000
287 4.4025 0.00000
288 4.6265 0.00000
289 4.6705 0.00000
290 4.7112 0.00000
291 4.8669 0.00000
292 4.9415 0.00000
293 5.1124 0.00000
294 5.1460 0.00000
295 5.2973 0.00000
296 5.3424 0.00000
297 5.4986 0.00000
298 5.5749 0.00000
299 5.6393 0.00000
300 5.6794 0.00000
301 5.7318 0.00000
302 5.7433 0.00000
303 5.7965 0.00000
304 5.8463 0.00000
305 5.9082 0.00000
306 5.9569 0.00000
307 6.0195 0.00000
308 6.0763 0.00000
309 6.1415 0.00000
310 6.1859 0.00000
311 6.2398 0.00000
312 6.2766 0.00000
313 6.3175 0.00000
314 6.4158 0.00000
315 6.4514 0.00000
316 6.4824 0.00000
317 6.5038 0.00000
318 6.5140 0.00000
319 6.5497 0.00000
320 6.5690 0.00000
321 6.6327 0.00000
322 6.6804 0.00000
323 6.6904 0.00000
324 6.7283 0.00000
325 6.7439 0.00000
326 6.7826 0.00000
327 6.8440 0.00000
328 6.8713 0.00000
329 6.8972 0.00000
330 6.9156 0.00000
331 6.9453 0.00000
332 6.9791 0.00000
333 7.0089 0.00000
334 7.0199 0.00000
335 7.0599 0.00000
336 7.0931 0.00000
337 7.1176 0.00000
338 7.1324 0.00000
339 7.1565 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1682 2.00000
2 -21.6914 2.00000
3 -21.5410 2.00000
4 -21.5175 2.00000
5 -21.4664 2.00000
6 -21.4263 2.00000
7 -21.4089 2.00000
8 -21.3850 2.00000
9 -21.3715 2.00000
10 -21.3388 2.00000
11 -21.2853 2.00000
12 -21.2305 2.00000
13 -21.1643 2.00000
14 -21.1024 2.00000
15 -21.0854 2.00000
16 -21.0522 2.00000
17 -20.9721 2.00000
18 -20.9300 2.00000
19 -20.8964 2.00000
20 -20.8005 2.00000
21 -20.7682 2.00000
22 -20.7567 2.00000
23 -20.6632 2.00000
24 -20.5767 2.00000
25 -20.5429 2.00000
26 -20.5178 2.00000
27 -20.4408 2.00000
28 -20.4044 2.00000
29 -20.3398 2.00000
30 -20.3055 2.00000
31 -20.2723 2.00000
32 -20.2348 2.00000
33 -20.2189 2.00000
34 -20.1709 2.00000
35 -20.1484 2.00000
36 -20.0903 2.00000
37 -20.0405 2.00000
38 -20.0183 2.00000
39 -20.0086 2.00000
40 -20.0023 2.00000
41 -19.9942 2.00000
42 -19.9787 2.00000
43 -19.9464 2.00000
44 -19.9273 2.00000
45 -19.8714 2.00000
46 -19.8409 2.00000
47 -19.8321 2.00000
48 -19.7934 2.00000
49 -19.7806 2.00000
50 -19.7645 2.00000
51 -19.7567 2.00000
52 -19.7180 2.00000
53 -19.7100 2.00000
54 -19.7060 2.00000
55 -19.6829 2.00000
56 -19.6731 2.00000
57 -19.6694 2.00000
58 -19.6690 2.00000
59 -19.6499 2.00000
60 -19.6471 2.00000
61 -19.6411 2.00000
62 -19.6286 2.00000
63 -19.6220 2.00000
64 -19.6125 2.00000
65 -19.6013 2.00000
66 -19.5973 2.00000
67 -19.5960 2.00000
68 -19.5921 2.00000
69 -19.5839 2.00000
70 -19.3969 2.00000
71 -11.1682 2.00000
72 -11.0198 2.00000
73 -10.9613 2.00000
74 -10.9314 2.00000
75 -10.9080 2.00000
76 -10.7357 2.00000
77 -10.6924 2.00000
78 -10.6453 2.00000
79 -10.5899 2.00000
80 -10.5529 2.00000
81 -10.3521 2.00000
82 -10.2387 2.00000
83 -10.1970 2.00000
84 -10.1607 2.00000
85 -9.8178 2.00000
86 -9.7977 2.00000
87 -9.7378 2.00000
88 -9.5843 2.00000
89 -9.3691 2.00000
90 -9.2867 2.00000
91 -9.2628 2.00000
92 -9.1294 2.00000
93 -9.0285 2.00000
94 -8.9548 2.00000
95 -8.9215 2.00000
96 -8.8488 2.00000
97 -8.7579 2.00000
98 -8.6598 2.00000
99 -8.6227 2.00000
100 -8.6123 2.00000
101 -8.5636 2.00000
102 -8.4740 2.00000
103 -8.4433 2.00000
104 -8.4162 2.00000
105 -8.3500 2.00000
106 -8.3267 2.00000
107 -8.2935 2.00000
108 -8.2633 2.00000
109 -8.2287 2.00000
110 -8.1001 2.00000
111 -8.0194 2.00000
112 -7.9583 2.00000
113 -7.9026 2.00000
114 -7.8977 2.00000
115 -7.7661 2.00000
116 -7.7547 2.00000
117 -7.7480 2.00000
118 -7.7229 2.00000
119 -7.7141 2.00000
120 -7.6783 2.00000
121 -7.6629 2.00000
122 -7.6356 2.00000
123 -7.6167 2.00000
124 -7.5921 2.00000
125 -7.5527 2.00000
126 -7.5317 2.00000
127 -7.5112 2.00000
128 -7.4966 2.00000
129 -7.4943 2.00000
130 -7.4640 2.00000
131 -7.4549 2.00000
132 -7.4140 2.00000
133 -7.3920 2.00000
134 -7.3605 2.00000
135 -7.3161 2.00000
136 -7.3009 2.00000
137 -7.2750 2.00000
138 -7.2280 2.00000
139 -6.9179 2.00000
140 -6.8841 2.00000
141 -6.7267 2.00000
142 -6.4064 2.00000
143 -5.9267 2.00000
144 -5.8547 2.00000
145 -5.6528 2.00000
146 -5.6283 2.00000
147 -5.5573 2.00000
148 -5.5492 2.00000
149 -5.5331 2.00000
150 -5.4586 2.00000
151 -5.4367 2.00000
152 -5.3764 2.00000
153 -5.3732 2.00000
154 -5.3340 2.00000
155 -5.3093 2.00000
156 -5.2876 2.00000
157 -5.2692 2.00000
158 -5.2377 2.00000
159 -5.2142 2.00000
160 -5.1917 2.00000
161 -5.1697 2.00000
162 -5.1455 2.00000
163 -5.1205 2.00000
164 -5.0985 2.00000
165 -5.0815 2.00000
166 -5.0592 2.00000
167 -5.0456 2.00000
168 -5.0017 2.00000
169 -4.9976 2.00000
170 -4.9714 2.00000
171 -4.9622 2.00000
172 -4.9153 2.00000
173 -4.8943 2.00000
174 -4.8651 2.00000
175 -4.8303 2.00000
176 -4.8161 2.00000
177 -4.7628 2.00000
178 -4.7560 2.00000
179 -4.7464 2.00000
180 -4.7137 2.00000
181 -4.6842 2.00000
182 -4.6773 2.00000
183 -4.6713 2.00000
184 -4.6501 2.00000
185 -4.6315 2.00000
186 -4.6153 2.00000
187 -4.5927 2.00000
188 -4.5779 2.00000
189 -4.5414 2.00000
190 -4.5036 2.00000
191 -4.5009 2.00000
192 -4.4617 2.00000
193 -4.4292 2.00000
194 -4.4098 2.00000
195 -4.3814 2.00000
196 -4.3259 2.00000
197 -4.3067 2.00000
198 -4.2741 2.00000
199 -4.2559 2.00000
200 -4.1955 2.00000
201 -4.1820 2.00000
202 -4.1635 2.00000
203 -4.1307 2.00000
204 -4.1209 2.00000
205 -4.1108 2.00000
206 -4.0876 2.00000
207 -4.0713 2.00000
208 -4.0469 2.00000
209 -4.0455 2.00000
210 -4.0090 2.00000
211 -3.9974 2.00000
212 -3.9804 2.00000
213 -3.9395 2.00000
214 -3.9173 2.00000
215 -3.8899 2.00000
216 -3.8730 2.00000
217 -3.8671 2.00000
218 -3.8544 2.00000
219 -3.8116 2.00000
220 -3.8048 2.00000
221 -3.7763 2.00000
222 -3.7616 2.00000
223 -3.7431 2.00000
224 -3.7355 2.00000
225 -3.7314 2.00000
226 -3.6894 2.00000
227 -3.6839 2.00000
228 -3.6679 2.00000
229 -3.6524 2.00000
230 -3.6386 2.00000
231 -3.6154 2.00000
232 -3.5772 2.00000
233 -3.5494 2.00000
234 -3.5194 2.00000
235 -3.4701 2.00000
236 -3.4587 2.00000
237 -3.4358 2.00000
238 -3.4196 2.00000
239 -3.3723 2.00000
240 -3.3537 2.00000
241 -3.3309 2.00000
242 -3.3012 2.00000
243 -3.2764 2.00000
244 -3.2680 2.00000
245 -3.2561 2.00000
246 -3.1847 2.00000
247 -3.1651 2.00000
248 -3.1534 2.00000
249 -3.1329 2.00000
250 -3.1228 2.00000
251 -3.0911 2.00000
252 -3.0557 2.00000
253 -3.0418 2.00000
254 -3.0190 2.00001
255 -2.9938 2.00001
256 -2.9891 2.00002
257 -2.9745 2.00002
258 -2.9574 2.00004
259 -2.9363 2.00008
260 -2.9336 2.00009
261 -2.9025 2.00021
262 -2.8930 2.00027
263 -2.8691 2.00051
264 -2.8597 2.00065
265 -2.8241 2.00155
266 -2.8170 2.00183
267 -2.7839 2.00379
268 -2.7409 2.00885
269 -2.7186 2.01312
270 -2.6960 2.01890
271 -2.6248 2.04697
272 -2.5830 2.06483
273 -2.5741 2.06757
274 -2.5441 2.07046
275 -2.5321 2.06759
276 -2.5239 2.06383
277 -2.4964 2.03798
278 -2.4878 2.02485
279 -2.4596 1.96099
280 -2.4389 1.89150
281 3.3881 0.00000
282 3.6073 0.00000
283 3.9075 0.00000
284 3.9841 0.00000
285 4.0151 0.00000
286 4.0467 0.00000
287 4.1544 0.00000
288 4.2559 0.00000
289 4.5194 0.00000
290 4.6052 0.00000
291 4.7240 0.00000
292 4.7663 0.00000
293 4.9187 0.00000
294 5.0373 0.00000
295 5.2253 0.00000
296 5.2845 0.00000
297 5.3354 0.00000
298 5.4117 0.00000
299 5.4536 0.00000
300 5.5550 0.00000
301 5.6363 0.00000
302 5.7107 0.00000
303 5.8830 0.00000
304 5.9904 0.00000
305 6.0646 0.00000
306 6.1391 0.00000
307 6.1845 0.00000
308 6.2245 0.00000
309 6.2826 0.00000
310 6.3256 0.00000
311 6.3597 0.00000
312 6.4249 0.00000
313 6.4487 0.00000
314 6.4790 0.00000
315 6.5056 0.00000
316 6.5555 0.00000
317 6.5778 0.00000
318 6.6208 0.00000
319 6.6636 0.00000
320 6.6660 0.00000
321 6.6912 0.00000
322 6.7571 0.00000
323 6.7769 0.00000
324 6.8126 0.00000
325 6.8435 0.00000
326 6.8687 0.00000
327 6.8832 0.00000
328 6.9049 0.00000
329 6.9325 0.00000
330 6.9501 0.00000
331 6.9677 0.00000
332 6.9983 0.00000
333 7.0046 0.00000
334 7.0308 0.00000
335 7.0421 0.00000
336 7.0718 0.00000
337 7.1139 0.00000
338 7.1264 0.00000
339 7.1588 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.185 26.772 -0.001 -0.000 -0.001 -0.003 -0.000 -0.002
26.772 37.363 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.001 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981
-0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.205 0.024 0.074 -0.083 -0.011 -0.032
-7.076 3.880 -0.123 -0.016 -0.042 0.048 0.007 0.019
0.205 -0.123 5.980 0.058 -0.115 -1.969 -0.015 0.044
0.024 -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
-0.083 0.048 -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 57514.75253 57548.79369-68975.82467 17.37447 296.57959 -183.27182
Hartree 67632.30910 67306.00024-56841.26837 33.20283 287.52680 -69.62763
E(xc) -2611.24577 -2609.36375 -2610.90870 0.84915 -0.11758 -0.41655
Local ************************117928.45246 -26.22787 -586.00968 211.01754
n-local -803.08586 -795.01603 -779.05289 -8.92676 -0.88055 -3.41125
augment 337.18177 331.11757 328.70567 -0.42721 0.27162 2.96259
Kinetic 10561.93188 10464.73741 10424.98327 -8.89981 2.95248 44.58175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.4651823 -25.2224553 -41.3160510 6.9447985 0.3226747 1.8346318
in kB -11.1386682 -18.1662625 -29.7575402 5.0019330 0.2324037 1.3213782
external PRESSURE = -19.6874903 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
-----------------------------------------------------------------------------------------------
0.463E+01 0.106E+02 0.737E+02 -.424E+01 -.994E+01 -.736E+02 -.430E+00 -.672E+00 -.136E-01 0.286E-03 -.162E-05 -.227E-03
0.221E+01 0.770E+01 0.232E+03 -.234E+01 -.748E+01 -.231E+03 0.707E-01 -.275E+00 -.380E+00 0.331E-03 0.374E-04 -.346E-04
0.388E+02 0.554E+02 -.457E+03 -.387E+02 -.566E+02 0.457E+03 -.163E+00 0.126E+01 -.213E+00 0.110E-03 0.180E-03 -.375E-04
0.215E+01 -.921E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.329E+00 -.269E+01 0.137E+01 0.321E-03 -.254E-03 0.436E-03
0.174E+02 -.137E+01 -.745E+02 -.148E+02 0.214E+01 0.751E+02 -.286E+01 -.476E+00 -.125E+01 -.501E-04 -.152E-03 -.198E-03
0.816E+01 0.271E+00 0.375E+03 -.795E+01 -.104E+00 -.376E+03 -.198E+00 -.158E+00 0.186E+00 0.222E-03 -.137E-03 0.482E-03
-.126E+02 0.755E+01 -.217E+03 0.662E+01 -.473E+01 0.218E+03 0.603E+01 -.274E+01 -.137E+01 0.289E-03 -.354E-03 -.413E-03
0.216E+00 0.331E+00 0.751E+02 -.218E+00 -.411E+00 -.751E+02 -.393E-01 -.701E-01 0.847E-01 0.319E-03 -.267E-04 -.168E-03
-.355E+00 0.576E+01 0.228E+03 0.339E+00 -.537E+01 -.228E+03 0.508E-01 -.366E+00 -.291E+00 0.331E-03 -.730E-05 -.537E-04
0.220E+02 -.549E+02 -.448E+03 -.227E+02 0.555E+02 0.449E+03 0.822E+00 -.510E+00 -.932E+00 0.166E-03 -.135E-03 0.222E-04
0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.238E+00 -.259E+01 0.153E+01 0.268E-03 0.243E-03 0.422E-04
0.123E+02 0.373E+01 -.100E+03 -.117E+02 -.384E+01 0.998E+02 -.436E+00 0.825E-01 0.408E+00 -.289E-04 0.158E-03 -.193E-03
0.663E+01 -.219E+01 0.374E+03 -.654E+01 0.217E+01 -.374E+03 -.905E-01 -.258E-01 0.253E+00 0.116E-03 0.122E-03 0.572E-03
0.592E+00 0.110E+02 -.274E+03 0.316E+00 -.114E+02 0.275E+03 -.907E+00 0.285E+00 -.455E+00 0.288E-03 0.338E-03 -.406E-03
-.379E+01 -.185E+01 0.807E+02 0.391E+01 0.135E+01 -.811E+02 -.536E-01 0.415E+00 0.239E+00 -.263E-03 -.479E-04 -.114E-03
-.636E+01 0.635E+01 0.227E+03 0.636E+01 -.603E+01 -.227E+03 0.707E-01 -.325E+00 0.168E+00 -.363E-03 0.881E-04 0.199E-03
-.437E+02 0.909E+02 -.485E+03 0.408E+02 -.869E+02 0.483E+03 0.290E+01 -.390E+01 0.224E+01 -.114E-03 0.206E-03 -.329E-04
-.576E+01 -.439E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.453E+00 -.279E+01 0.152E+01 -.249E-03 -.189E-03 0.631E-03
0.143E+01 -.160E+02 -.667E+02 -.191E+01 0.172E+02 0.662E+02 0.287E+00 -.373E+00 0.187E+00 0.277E-04 -.107E-03 -.413E-03
-.123E+01 0.623E+00 0.381E+03 0.127E+01 -.682E+00 -.381E+03 -.125E-01 0.552E-01 -.448E+00 -.238E-03 -.176E-03 0.292E-03
-.698E+01 -.213E+02 -.225E+03 0.970E+01 0.213E+02 0.224E+03 -.271E+01 0.185E-01 0.136E+01 -.305E-03 -.167E-03 -.118E-03
-.313E+01 -.830E+01 0.747E+02 0.296E+01 0.734E+01 -.743E+02 0.118E+00 0.882E+00 -.235E+00 -.319E-03 0.572E-04 -.749E-04
0.240E-01 0.454E+01 0.233E+03 0.250E+00 -.432E+01 -.233E+03 -.286E+00 -.182E+00 0.182E+00 -.355E-03 -.450E-04 0.182E-03
-.195E+02 -.788E+02 -.460E+03 0.165E+02 0.802E+02 0.465E+03 0.293E+01 -.141E+01 -.502E+01 -.126E-03 -.279E-03 0.167E-03
-.651E+01 -.670E+01 0.512E+03 0.593E+01 0.949E+01 -.514E+03 0.587E+00 -.278E+01 0.153E+01 -.222E-03 0.281E-04 0.473E-03
-.460E+01 0.259E+01 -.104E+03 0.357E+01 -.410E+01 0.102E+03 0.141E+01 0.834E+00 0.244E+01 0.633E-04 0.168E-03 -.425E-03
-.262E+01 -.647E+01 0.386E+03 0.242E+01 0.607E+01 -.385E+03 0.212E+00 0.385E+00 -.208E+00 -.128E-03 0.118E-03 0.334E-03
-.278E+02 0.216E+02 -.280E+03 0.243E+02 -.213E+02 0.279E+03 0.352E+01 -.246E+00 0.869E+00 -.341E-03 0.189E-03 -.243E-03
-.300E+02 0.246E+02 -.543E+03 0.339E+02 -.243E+02 0.540E+03 -.390E+01 -.205E+00 0.282E+01 -.303E-03 -.243E-03 0.409E-03
0.147E+01 0.626E+02 -.566E+03 -.363E+01 -.618E+02 0.563E+03 0.215E+01 -.763E+00 0.311E+01 0.200E-03 0.878E-04 0.194E-03
0.351E+02 -.234E+02 -.552E+03 -.303E+02 0.228E+02 0.556E+03 -.455E+01 0.505E+00 -.340E+01 0.500E-03 -.486E-03 0.808E-03
0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.289E-03 0.735E-04 -.268E-03
0.528E+02 -.264E+02 -.114E+03 -.631E+02 0.385E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 0.578E-05 0.765E-04 -.248E-03
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.710E+01 -.457E+03 0.240E+02 0.177E+01 -.457E+00 0.547E-03 -.728E-04 0.158E-03
0.756E+02 0.981E+02 -.344E+03 -.828E+02 -.109E+03 0.325E+03 0.727E+01 0.108E+02 0.189E+02 0.287E-03 -.224E-03 -.224E-03
-.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.276E-03 -.420E-03 0.319E-03
-.625E+02 -.286E+02 0.703E+02 0.809E+02 0.380E+02 -.793E+02 -.184E+02 -.957E+01 0.893E+01 0.393E-03 -.161E-03 -.386E-03
-.858E+02 0.660E+01 0.448E+03 0.107E+03 -.918E+01 -.448E+03 -.212E+02 0.246E+01 -.271E+00 0.253E-03 -.258E-03 0.367E-03
0.746E+01 -.248E+02 -.634E+03 0.242E+01 0.121E+02 0.653E+03 -.988E+01 0.127E+02 -.183E+02 0.355E-03 -.529E-03 0.490E-04
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.372E+01 0.230E+02 0.414E+01 -.859E-04 -.951E-04 0.933E-03
0.597E+02 -.520E+01 -.954E+02 -.737E+02 0.210E+01 0.795E+02 0.135E+02 0.240E+01 0.172E+02 0.561E-03 -.236E-03 -.770E-03
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.466E+01 0.531E-03 -.232E-03 0.643E-03
0.465E+02 -.752E+02 -.323E+03 -.520E+02 0.909E+02 0.340E+03 0.549E+01 -.157E+02 -.168E+02 0.411E-04 -.341E-03 -.483E-03
-.216E+02 0.972E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.904E+01 0.766E-03 0.755E-04 -.364E-03
0.765E+02 0.901E+02 -.858E+03 -.800E+02 -.736E+02 0.889E+03 0.347E+01 -.165E+02 -.305E+02 -.122E-03 0.458E-03 0.118E-03
-.254E+02 -.455E+02 0.303E+03 0.319E+02 0.586E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.125E-03 -.366E-04 -.609E-04
-.670E+02 0.122E+03 -.926E+03 0.717E+02 -.130E+03 0.948E+03 -.484E+01 0.745E+01 -.220E+02 -.271E-03 0.288E-03 0.416E-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 0.383E-03 -.116E-03 0.565E-03
0.734E+02 -.445E+02 -.677E+02 -.890E+02 0.536E+02 0.769E+02 0.154E+02 -.903E+01 -.952E+01 -.167E-04 -.167E-03 -.241E-03
0.103E+03 -.286E+00 0.456E+03 -.127E+03 -.118E+01 -.455E+03 0.240E+02 0.155E+01 -.638E+00 0.547E-03 0.122E-03 0.220E-03
-.773E+02 0.468E+00 -.419E+03 0.950E+02 -.152E+02 0.405E+03 -.177E+02 0.147E+02 0.143E+02 0.572E-03 0.245E-03 -.570E-03
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.228E-03 0.497E-03 0.217E-03
-.506E+02 -.412E+02 0.606E+02 0.651E+02 0.518E+02 -.715E+02 -.145E+02 -.105E+02 0.111E+02 0.369E-03 0.185E-03 -.314E-03
-.893E+02 0.380E+01 0.447E+03 0.111E+03 -.552E+01 -.447E+03 -.219E+02 0.165E+01 -.433E+00 0.226E-03 0.177E-03 0.493E-03
-.720E+02 0.786E+02 -.704E+03 0.926E+02 -.875E+02 0.721E+03 -.205E+02 0.883E+01 -.166E+02 0.376E-03 0.455E-03 -.280E-03
0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.223E+01 -.255E-03 0.893E-04 0.891E-03
0.418E+02 0.257E+02 -.142E+03 -.524E+02 -.301E+02 0.125E+03 0.110E+02 0.460E+01 0.169E+02 0.578E-03 0.276E-03 -.696E-03
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.357E-03 0.283E-03 0.533E-03
0.589E+02 0.147E+01 -.404E+03 -.707E+02 0.118E+01 0.421E+03 0.119E+02 -.260E+01 -.175E+02 0.126E-03 0.335E-03 -.417E-03
-.357E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.945E+01 0.191E+02 -.132E+02 0.766E-03 -.624E-04 -.365E-03
-.409E+02 -.394E+02 0.346E+03 0.517E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.201E-03 0.480E-06 0.615E-05
-.122E+03 -.803E+02 -.910E+03 0.134E+03 0.874E+02 0.931E+03 -.120E+02 -.714E+01 -.217E+02 -.567E-03 -.704E-03 0.761E-03
0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.318E-03 0.172E-03 0.491E-03
0.527E+02 -.189E+02 -.119E+03 -.658E+02 0.326E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 0.145E-04 0.428E-04 -.455E-03
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.548E-03 -.844E-05 0.386E-03
-.137E+02 0.113E+03 -.342E+03 0.344E+01 -.128E+03 0.323E+03 0.102E+02 0.150E+02 0.189E+02 -.240E-03 -.112E-04 -.127E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.226E-03 -.134E-03 0.765E-03
-.780E+02 -.452E+02 0.116E+03 0.961E+02 0.567E+02 -.129E+03 -.180E+02 -.115E+02 0.135E+02 -.423E-03 -.137E-03 -.311E-03
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.436E-03 -.256E-03 0.239E-03
-.639E+02 -.105E+03 -.486E+03 0.728E+02 0.129E+03 0.480E+03 -.899E+01 -.241E+02 0.567E+01 -.499E-03 -.449E-03 0.187E-03
-.510E-01 0.700E+02 0.696E+03 0.470E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.275E-03 -.287E-03 0.447E-03
0.951E+01 0.625E+02 -.126E+03 -.137E+02 -.782E+02 0.112E+03 0.534E+01 0.154E+02 0.123E+02 -.590E-03 -.180E-03 -.103E-03
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.664E-03 -.288E-03 0.613E-03
-.471E+01 -.146E+03 -.323E+03 -.244E+01 0.168E+03 0.337E+03 0.715E+01 -.212E+02 -.138E+02 -.800E-04 -.172E-03 -.401E-03
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.799E-03 0.200E-04 0.152E-03
0.179E+02 0.217E+03 -.899E+03 -.240E+02 -.240E+03 0.914E+03 0.606E+01 0.230E+02 -.156E+02 0.125E-03 0.484E-03 0.101E-04
-.147E+02 -.617E+02 0.290E+03 0.182E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 0.108E-04 0.310E-04 -.104E-03
0.786E+02 0.123E+03 -.992E+03 -.911E+02 -.125E+03 0.102E+04 0.125E+02 0.286E+01 -.290E+02 0.236E-03 0.381E-03 0.321E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.196E-03 -.310E-03 0.142E-02
0.443E+02 -.577E+02 -.112E+03 -.554E+02 0.699E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.498E-05 -.415E-04 -.471E-03
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.475E-03 0.314E-04 0.425E-03
0.459E+01 0.431E+01 -.491E+03 -.539E+01 -.191E+02 0.480E+03 0.835E+00 0.147E+02 0.105E+02 -.409E-03 0.231E-04 -.132E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.240E-03 0.218E-03 0.765E-03
-.609E+02 -.365E+02 0.806E+02 0.760E+02 0.485E+02 -.936E+02 -.151E+02 -.119E+02 0.129E+02 -.460E-03 0.278E-03 -.280E-03
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.333E-03 0.216E-03 0.295E-03
-.105E+03 0.598E+02 -.647E+03 0.123E+03 -.679E+02 0.654E+03 -.179E+02 0.807E+01 -.784E+01 -.419E-03 0.387E-03 -.169E-03
0.445E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.372E-03 0.248E-03 0.249E-03
0.485E+02 0.629E+02 -.182E+03 -.626E+02 -.761E+02 0.167E+03 0.131E+02 0.134E+02 0.174E+02 -.564E-03 0.264E-03 -.235E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.473E-03 0.272E-03 0.602E-03
0.266E+02 0.160E+02 -.389E+03 -.368E+02 -.941E+01 0.401E+03 0.102E+02 -.660E+01 -.122E+02 -.135E-03 0.213E-03 -.464E-03
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.831E-03 -.498E-04 0.142E-03
0.724E+02 -.113E+03 -.648E+03 -.908E+02 0.114E+03 0.628E+03 0.183E+02 -.755E+00 0.197E+02 0.455E-03 -.680E-03 0.678E-03
-.235E+02 -.526E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.104E-03 0.150E-03 -.897E-05
0.318E+02 -.134E+03 -.836E+03 -.267E+01 0.118E+03 0.832E+03 -.290E+02 0.156E+02 0.377E+01 0.264E-03 -.450E-03 0.860E-03
0.706E+02 0.952E+02 -.914E+03 -.784E+02 -.991E+02 0.927E+03 0.773E+01 0.383E+01 -.134E+02 0.495E-03 -.391E-04 0.900E-03
0.681E+01 -.168E+02 -.502E+03 -.273E+02 0.426E+02 0.495E+03 0.205E+02 -.258E+02 0.750E+01 0.462E-03 -.323E-03 -.552E-04
-.850E+02 -.170E+03 -.944E+03 0.114E+03 0.164E+03 0.969E+03 -.294E+02 0.556E+01 -.252E+02 -.328E-03 -.252E-03 0.920E-04
-.110E+03 0.720E+01 -.922E+03 0.133E+03 0.239E+02 0.932E+03 -.223E+02 -.311E+02 -.102E+02 -.355E-03 -.430E-03 0.871E-03
0.781E+02 -.149E+03 -.684E+03 -.910E+02 0.171E+03 0.657E+03 0.129E+02 -.222E+02 0.271E+02 -.293E-03 -.844E-04 0.240E-03
-.108E+03 0.999E+02 -.915E+03 0.103E+03 -.135E+03 0.930E+03 0.511E+01 0.350E+02 -.147E+02 0.557E-04 -.402E-03 0.236E-03
0.155E+03 -.130E+03 -.853E+03 -.187E+03 0.146E+03 0.836E+03 0.321E+02 -.168E+02 0.161E+02 0.357E-03 -.986E-03 0.528E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.208E-04 -.922E-04 -.941E-05
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.704E-05 -.107E-03 0.145E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.844E-04 0.884E-04 0.789E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.257E-04 0.969E-04 0.203E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.818E-05 0.107E-03 0.938E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.282E-04 -.892E-04 0.106E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.348E-04 0.107E-04 0.183E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.157E-04 0.580E-04 0.965E-04
-.291E+02 0.414E+02 -.290E+02 0.344E+02 -.448E+02 0.245E+02 -.534E+01 0.345E+01 0.451E+01 0.281E-04 -.116E-04 -.512E-04
0.457E+02 0.545E+02 -.943E+02 -.515E+02 -.591E+02 0.909E+02 0.575E+01 0.465E+01 0.340E+01 -.138E-04 0.975E-04 0.960E-05
0.504E+02 -.745E+02 -.146E+03 -.555E+02 0.810E+02 0.146E+03 0.519E+01 -.642E+01 0.446E+00 -.230E-04 0.218E-04 0.134E-04
-.256E+02 0.750E+02 -.160E+03 0.280E+02 -.827E+02 0.161E+03 -.230E+01 0.779E+01 -.356E+00 -.262E-04 -.246E-04 0.119E-03
0.240E+02 -.589E+01 -.197E+03 -.282E+02 0.348E+01 0.204E+03 0.412E+01 0.243E+01 -.660E+01 -.114E-03 -.104E-03 0.181E-03
-.769E+02 -.534E+02 -.157E+03 0.833E+02 0.587E+02 0.158E+03 -.629E+01 -.539E+01 -.851E+00 -.268E-03 -.357E-03 0.158E-04
-.108E+02 -.103E+02 -.196E+03 0.136E+02 0.984E+01 0.204E+03 -.268E+01 0.362E+00 -.797E+01 0.336E-04 -.152E-03 -.105E-03
0.440E+02 -.695E+02 -.207E+03 -.468E+02 0.742E+02 0.214E+03 0.258E+01 -.434E+01 -.726E+01 0.915E-05 -.176E-04 0.238E-03
-----------------------------------------------------------------------------------------------
-.931E+02 -.815E+02 0.477E+02 0.774E-12 -.270E-12 -.682E-12 0.931E+02 0.815E+02 -.477E+02 0.594E-03 -.382E-02 0.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.043791 0.026463 0.033640
3.58959 1.21708 7.20073 -0.060635 -0.049191 0.028104
2.95340 0.87421 14.27710 -0.058231 0.040183 0.017486
0.92656 3.88259 3.51145 -0.024700 -0.002429 0.086175
0.85831 3.73111 10.84176 -0.245992 0.298066 -0.687925
3.37277 3.62283 5.36114 0.018649 0.009612 0.077977
3.32434 3.40645 12.58028 0.056125 0.076349 -0.038986
1.20356 6.15965 8.95365 -0.041224 -0.150170 0.108434
3.64701 6.09212 7.18926 0.035117 0.017804 0.115213
3.07099 5.81835 14.37725 0.103976 0.106137 0.056735
1.05408 8.74028 3.43899 0.016494 0.001501 0.095588
0.80825 8.54511 10.86511 0.178557 -0.032423 -0.077752
3.45220 8.50379 5.35799 -0.001986 -0.044086 0.098624
3.31025 8.20737 12.61775 0.001165 -0.087352 0.021277
6.03615 1.69686 9.06506 0.067565 -0.083190 -0.220262
8.42030 0.97298 7.22532 0.069306 0.003087 0.004552
7.89645 1.20725 14.46763 0.042650 0.009846 -0.006470
5.76205 3.60490 3.48479 0.010902 0.020380 0.083192
5.79472 4.14746 10.80471 -0.190816 0.884956 -0.274704
8.20043 3.39586 5.38124 0.033164 -0.003562 0.100221
8.11396 3.44880 12.56193 0.005846 0.031208 0.001614
6.10805 6.62384 9.02796 -0.057817 -0.075836 0.121470
8.48264 5.90085 7.15209 -0.013102 0.032807 0.094285
7.92607 6.42086 15.31795 -0.029865 0.016687 0.030889
5.83325 8.48218 3.46283 -0.001593 0.014064 0.090070
5.69748 9.02149 10.85720 0.383532 -0.670199 0.551837
8.29882 8.29484 5.30974 0.010735 -0.016604 0.129483
8.13382 8.34166 12.78052 0.029773 0.043753 0.001808
9.38837 3.79205 15.24678 0.042811 0.046036 -0.034158
5.26869 2.17186 15.29683 -0.015175 0.060824 0.077042
5.92858 4.82829 16.88616 0.283654 -0.093945 0.063077
0.64439 0.17696 2.42622 -0.011134 -0.009151 -0.033505
0.74100 0.30869 10.27768 -0.120773 0.024275 -0.110562
2.88448 2.37469 6.29324 -0.005475 0.042073 -0.022905
2.96343 1.83586 12.94707 0.010623 -0.015291 -0.010437
1.45151 2.64674 2.52576 0.005975 0.007302 -0.042427
1.46876 2.72366 9.72716 -0.026698 -0.089849 -0.048510
4.02164 4.79926 6.28100 0.008616 -0.111909 -0.062233
3.43637 4.30589 13.93481 0.001670 -0.014544 0.089227
4.47974 3.03892 4.31776 0.057193 -0.021628 -0.052964
4.31661 3.68215 11.26569 -0.509120 -0.690886 1.300866
2.11706 4.27240 4.55941 -0.073120 0.018639 -0.056682
1.87577 3.95858 12.04722 0.008824 -0.013933 0.020140
2.55190 0.71329 8.35220 0.039858 0.000555 -0.028117
1.46345 0.72033 14.92534 -0.008512 -0.018430 -0.028732
0.08341 1.43866 7.87971 -0.020653 0.027243 -0.042635
8.73650 2.26051 15.42141 -0.055324 -0.009019 0.003132
0.44175 5.09899 2.57529 0.004511 -0.002281 -0.019844
0.63773 5.16482 10.10864 -0.233377 0.116958 -0.338085
2.95125 7.26048 6.28911 -0.024721 0.084952 -0.071127
3.61830 6.70674 13.11512 -0.060248 0.003201 0.051095
1.56248 7.45987 2.50371 0.001947 -0.013154 -0.034719
1.35048 7.61258 9.66019 -0.025575 0.091469 0.068690
4.05657 9.69745 6.29069 0.016871 -0.063285 -0.045130
3.63651 9.20937 13.85976 0.019868 -0.101856 -0.007020
4.59099 7.91576 4.35308 0.063441 0.008261 -0.046413
4.23281 8.50859 11.33557 0.397061 0.274574 -0.501835
2.22236 9.13945 4.50719 -0.070451 0.020836 -0.058662
1.76196 8.46148 12.18051 0.023588 0.050137 0.026022
2.64685 5.65476 8.40204 0.020346 0.021848 -0.055669
0.22681 6.28753 7.66557 0.007662 0.045794 -0.053858
9.03237 5.29059 15.89147 0.027651 0.019447 -0.003762
5.38392 9.65427 2.45359 0.028684 -0.018968 -0.029661
5.55520 0.81078 10.34841 0.082467 -0.047107 0.249462
7.91224 1.92803 6.01403 -0.023991 0.065063 -0.030570
7.60759 1.96147 13.03507 -0.019056 0.004001 0.020254
6.28554 2.33641 2.54176 -0.006816 -0.006112 -0.034346
6.36658 3.19261 9.61539 0.062965 -0.052749 0.195314
8.51294 4.36385 6.64820 -0.005884 -0.108454 -0.090066
8.93000 4.19057 13.73222 -0.022911 0.009318 0.022040
9.44878 3.23774 4.36018 0.094020 -0.016557 -0.078542
9.16950 3.21020 11.41731 1.110532 -0.314464 -1.755167
6.92645 3.97821 4.56292 -0.071849 0.021814 -0.052815
6.82902 4.26254 12.05707 -0.009228 0.000239 -0.007321
7.34095 0.97883 8.43504 -0.099921 0.031311 0.064830
6.48662 1.02295 15.29981 -0.011639 -0.044957 -0.002360
4.89956 1.84076 7.92183 0.037506 0.014770 0.052382
3.82275 1.46651 15.53572 -0.006298 0.019723 -0.004398
5.34721 4.79373 2.48188 0.014017 0.009204 -0.048392
5.67529 5.67096 10.26805 -0.187597 0.027770 -0.322625
7.99725 6.80777 5.89551 -0.018714 0.075823 -0.070627
8.02286 7.00813 13.76202 0.036399 0.005789 -0.054760
6.32564 7.19929 2.52386 0.009487 0.001282 -0.031587
6.26555 8.12359 9.63228 -0.016932 0.120776 -0.052389
8.61515 9.23336 6.60173 0.006016 -0.075259 -0.062920
8.58295 9.53887 13.93019 0.043598 -0.003799 -0.010485
9.54610 8.16156 4.28925 0.094571 -0.005317 -0.074767
9.07397 8.10290 11.39116 -0.989440 0.229618 2.056793
7.02883 8.89158 4.49465 -0.086105 0.052715 -0.078184
6.70270 8.84970 12.17093 -0.073943 0.015653 -0.061792
7.51065 6.08997 8.43386 0.003193 -0.015754 -0.032968
6.49992 5.66236 15.57240 -0.065221 -0.000372 0.106089
5.01577 6.66898 7.83504 -0.034368 0.015443 -0.084587
3.91215 6.00262 15.76260 0.146490 -0.337509 -0.684426
5.41012 3.35883 16.37893 -0.028638 -0.002576 -0.026347
5.27693 2.70306 13.73245 -0.032851 0.007687 0.015676
8.13493 7.64583 16.39412 0.016863 -0.015970 0.009269
1.17432 3.58308 15.74913 -0.007003 0.010691 0.003692
1.53101 6.32467 14.58904 -0.016660 -0.004506 -0.035185
7.19293 4.40385 17.89008 -0.026060 0.010578 -0.052373
4.91043 5.62856 17.93260 0.023797 -0.072233 -0.253458
0.95210 1.12076 2.52247 -0.001085 -0.003845 0.005257
1.89314 2.93082 1.70904 0.006612 -0.012134 0.018689
0.88183 5.99330 2.57623 -0.000714 -0.007813 0.010660
1.99364 7.70856 1.66965 0.000907 -0.009706 0.034168
5.71907 0.84666 2.54068 0.000862 -0.013227 -0.012474
6.66177 2.60193 1.68657 0.001471 -0.006314 0.023540
5.72170 5.71592 2.54705 0.005229 -0.006592 0.008073
6.71525 7.45201 1.67072 0.007561 -0.012581 0.030515
5.96284 2.25439 13.18792 0.011799 0.032785 -0.008235
0.78689 0.16192 14.49351 -0.010333 0.011495 0.008679
7.51224 8.38858 16.31496 0.038194 0.028492 0.034860
1.43060 2.63768 15.77836 0.020407 0.008901 0.004248
1.05985 6.01796 15.38720 -0.043935 0.013471 -0.014400
7.90915 5.05337 17.97542 0.087758 -0.004934 -0.017916
5.24012 5.57294 18.84109 0.113036 -0.067987 0.195251
3.60472 6.48388 16.52945 -0.262863 0.330257 0.474526
-----------------------------------------------------------------------------------
total drift: 0.037833 -0.027246 0.065962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4977912882 eV
energy without entropy= -846.6474088344 energy(sigma->0) = -846.54766380
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.990 0.505 2.125
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.529 2.157
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.012
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.425 1.907
29 0.622 0.953 0.472 2.047
30 0.624 0.970 0.491 2.084
31 0.615 0.932 0.456 2.003
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.001 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.960 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 2.990 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
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 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.199
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 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.197
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.239 2.991 0.010 4.240
95 1.228 3.000 0.004 4.231
96 1.247 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.010 4.216
100 1.245 2.948 0.011 4.204
101 1.248 2.946 0.011 4.205
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 0.156 0.006 0.000 0.162
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.14 239.30 16.10 363.54
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): 1093.968
User time (sec): 889.512
System time (sec): 204.455
Elapsed time (sec): 1094.322
Maximum memory used (kb): 950904.
Average memory used (kb): N/A
Minor page faults: 331516
Major page faults: 0
Voluntary context switches: 25182