iterations/neb0_image08_iter75_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 00:30:53
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.63 45 1.63 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 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.314 0.597 0.613- 39 1.62 94 1.62 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 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 1.65 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.660 0.654- 92 1.63 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 0.834 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.611 0.495 0.721- 95 1.64 100 1.66 92 1.66 101 1.66
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.188 0.552- 3 1.64 7 1.66
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.351 0.441 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.369 0.688 0.559- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.870 0.520- 14 1.63 12 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 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.780 0.202 0.557- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.106 0.653- 17 1.65 30 1.68
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.720 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.880 0.979 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.583 0.666- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.672- 117 0.97 10 1.62
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.64
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.64
100 0.740 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.575 0.765- 116 0.97 31 1.66
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.611 0.233 0.563- 96 0.98
111 0.080 0.016 0.619- 45 0.98
112 0.773 0.862 0.697- 97 0.97
113 0.147 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.813 0.520 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.369 0.663 0.705- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.302547710 0.089560300 0.609288490
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341569020 0.349384940 0.536838810
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.314465100 0.597264740 0.613183590
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339288370 0.842206100 0.538521750
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809830630 0.124414790 0.617779500
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832666320 0.354189870 0.536230040
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813530910 0.660167300 0.654098170
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834490000 0.856771960 0.545528070
0.963733920 0.390030830 0.650764510
0.539854900 0.223631890 0.653205170
0.611077360 0.494515890 0.721209740
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.303940730 0.187917080 0.552253490
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.351470280 0.441221150 0.594896030
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192573140 0.405844940 0.514244960
0.261885800 0.073200270 0.356510000
0.149691610 0.073584380 0.636945980
0.008559350 0.147641230 0.336342060
0.896183500 0.232703160 0.658404920
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.369027360 0.687770190 0.559250180
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373197620 0.944364710 0.591779130
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180827060 0.870082510 0.520062440
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927251880 0.543987700 0.678286220
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780009600 0.202040010 0.556661990
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915975500 0.430516700 0.586245370
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700827870 0.437611500 0.514615170
0.753356380 0.100451130 0.360046030
0.664913930 0.105626210 0.653264010
0.502812360 0.188906410 0.338139770
0.391066490 0.151837150 0.663010830
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823288840 0.719685100 0.587428180
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880323250 0.979213460 0.594802180
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687553790 0.908267940 0.519377070
0.770772090 0.624976230 0.359995680
0.667115860 0.583012730 0.665545120
0.514737690 0.684396840 0.334435130
0.401766110 0.615296710 0.671656170
0.555195730 0.345105460 0.699283650
0.540434290 0.278169540 0.586330090
0.836513270 0.785706470 0.700000070
0.120522700 0.368692250 0.672304700
0.156195000 0.648951730 0.622401260
0.740035810 0.452870610 0.763807720
0.504009880 0.575100800 0.765149110
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
0.611286240 0.232526390 0.563163200
0.079919570 0.016480510 0.618686890
0.772614570 0.862057680 0.697216580
0.147321430 0.271922650 0.673610310
0.107984200 0.618066240 0.656646310
0.813456330 0.519777250 0.766841040
0.538667030 0.571178300 0.803983790
0.369083900 0.662946770 0.705180100
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
0.30254771 0.08956030 0.60928849
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34156902 0.34938494 0.53683881
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31446510 0.59726474 0.61318359
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33928837 0.84220610 0.53852175
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80983063 0.12441479 0.61777950
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83266632 0.35418987 0.53623004
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81353091 0.66016730 0.65409817
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83449000 0.85677196 0.54552807
0.96373392 0.39003083 0.65076451
0.53985490 0.22363189 0.65320517
0.61107736 0.49451589 0.72120974
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30394073 0.18791708 0.55225349
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35147028 0.44122115 0.59489603
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19257314 0.40584494 0.51424496
0.26188580 0.07320027 0.35651000
0.14969161 0.07358438 0.63694598
0.00855935 0.14764123 0.33634206
0.89618350 0.23270316 0.65840492
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36902736 0.68777019 0.55925018
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37319762 0.94436471 0.59177913
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18082706 0.87008251 0.52006244
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92725188 0.54398770 0.67828622
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78000960 0.20204001 0.55666199
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91597550 0.43051670 0.58624537
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70082787 0.43761150 0.51461517
0.75335638 0.10045113 0.36004603
0.66491393 0.10562621 0.65326401
0.50281236 0.18890641 0.33813977
0.39106649 0.15183715 0.66301083
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82328884 0.71968510 0.58742818
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88032325 0.97921346 0.59480218
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68755379 0.90826794 0.51937707
0.77077209 0.62497623 0.35999568
0.66711586 0.58301273 0.66554512
0.51473769 0.68439684 0.33443513
0.40176611 0.61529671 0.67165617
0.55519573 0.34510546 0.69928365
0.54043429 0.27816954 0.58633009
0.83651327 0.78570647 0.70000007
0.12052270 0.36869225 0.67230470
0.15619500 0.64895173 0.62240126
0.74003581 0.45287061 0.76380772
0.50400988 0.57510080 0.76514911
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
0.61128624 0.23252639 0.56316320
0.07991957 0.01648051 0.61868689
0.77261457 0.86205768 0.69721658
0.14732143 0.27192265 0.67361031
0.10798420 0.61806624 0.65664631
0.81345633 0.51977725 0.76684104
0.53866703 0.57117830 0.80398379
0.36908390 0.66294677 0.70518010
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94812170 0.87270422 14.27421577
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32835783 3.40451866 12.57688785
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.06424856 5.81993875 14.36546893
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30613445 8.20672574 12.61631523
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89124880 1.21233753 14.47314044
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11376708 3.45133943 12.56262578
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92730552 6.43288142 15.32400262
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13153760 8.34866015 12.78045705
9.39093171 3.80058522 15.24590270
5.26051890 2.17914070 15.30308170
5.95453334 4.81872108 16.89627100
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96169573 1.83112416 12.93801804
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.42483888 4.29940008 13.93703382
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87649430 3.95468297 12.04756636
2.55189904 0.71328685 8.35220220
1.45864295 0.71702975 14.92216660
0.08340505 1.43866339 7.87971415
8.73269880 2.26753406 15.42489978
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59592068 6.70185282 13.10193426
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63655703 9.20219193 13.86401209
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76203674 8.47836240 12.18385642
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03543904 5.30079022 15.89067251
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60066315 1.96874251 13.04129897
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92555838 4.19509249 13.73436893
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82909103 4.26422649 12.05623953
7.34094564 0.97882796 8.43504318
6.47913411 1.02925559 15.30446018
4.89956454 1.84076451 7.92183033
3.81067702 1.47954978 15.53280556
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02238991 7.01284191 13.76207942
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57815145 9.54176930 13.93483514
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.69974415 8.85045345 12.16779980
7.51064989 6.08996838 8.43386359
6.50059042 5.68106261 15.59217810
5.01576877 6.66898182 7.83503921
3.91493754 5.99564804 15.73534582
5.41000486 3.36281804 16.38259358
5.26616466 2.71057301 13.73635372
8.15125299 7.65617527 16.39937764
1.17441176 3.59265527 15.75053937
1.52201406 6.32359332 14.58141755
7.21114574 4.41291614 17.89424285
4.91123355 5.60396623 17.92566850
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
5.95656873 2.26581155 13.19360724
0.77876186 0.16059136 14.49439848
7.52860361 8.40016589 16.33416693
1.43554716 2.64970132 15.78112679
1.05223260 6.02263522 15.38369962
7.92657879 5.06487585 17.96530650
5.24894391 5.56574413 18.83547496
3.59647163 6.45996547 16.52073373
--------------------------------------------------------------------------------------------------------
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) : 0.4237043E+04 (-0.2386375E+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 = 46086.63710002
-Hartree energ DENC = -76191.98526213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99065693
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00868910
eigenvalues EBANDS = -1930.65062219
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.04309994 eV
energy without entropy = 4237.05178903 energy(sigma->0) = 4237.04599630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4667083E+04 (-0.4568513E+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 = 46086.63710002
-Hartree energ DENC = -76191.98526213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99065693
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159788
eigenvalues EBANDS = -6597.75347259
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.03946349 eV
energy without entropy = -430.05106137 energy(sigma->0) = -430.04332945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129840E+03 (-0.5108386E+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 = 46086.63710002
-Hartree energ DENC = -76191.98526213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99065693
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18409747
eigenvalues EBANDS = -7110.91000295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.02349425 eV
energy without entropy = -943.20759173 energy(sigma->0) = -943.08486008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1217616E+02 (-0.1213189E+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 = 46086.63710002
-Hartree energ DENC = -76191.98526213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99065693
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18736746
eigenvalues EBANDS = -7123.08942958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19965090 eV
energy without entropy = -955.38701836 energy(sigma->0) = -955.26210672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3938385E+00 (-0.3933260E+00)
number of electron 560.0000447 magnetization
augmentation part 51.8882304 magnetization
Broyden mixing:
rms(total) = 0.81256E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -76191.98526213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.99065693
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18735974
eigenvalues EBANDS = -7123.48326036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59348940 eV
energy without entropy = -955.78084913 energy(sigma->0) = -955.65594264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080228E+03 (-0.4716968E+02)
number of electron 560.0000377 magnetization
augmentation part 42.2488627 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37599E+01
rms(prec ) = 0.37958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -77516.33611571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84920348
PAW double counting = 45901.43969547 -45504.81368799
entropy T*S EENTRO = 0.06266084
eigenvalues EBANDS = -5751.12676565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57073855 eV
energy without entropy = -847.63339939 energy(sigma->0) = -847.59162550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5700706E+00 (-0.1478419E+01)
number of electron 560.0000376 magnetization
augmentation part 41.5643054 magnetization
Broyden mixing:
rms(total) = 0.14765E+01 rms(broyden)= 0.14763E+01
rms(prec ) = 0.15062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
1.2850 1.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -77734.81254812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.00628000
PAW double counting = 65514.08758329 -65117.14393703
entropy T*S EENTRO = 0.09499941
eigenvalues EBANDS = -5543.58731651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00066794 eV
energy without entropy = -847.09566735 energy(sigma->0) = -847.03233441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3355506E+00 (-0.1592124E+00)
number of electron 560.0000379 magnetization
augmentation part 41.7850368 magnetization
Broyden mixing:
rms(total) = 0.60222E+00 rms(broyden)= 0.60215E+00
rms(prec ) = 0.62160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
1.0772 1.0772 2.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -77847.84570647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05288449
PAW double counting = 75863.17366203 -75466.25643733
entropy T*S EENTRO = 0.04222418
eigenvalues EBANDS = -5434.18601522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66511730 eV
energy without entropy = -846.70734148 energy(sigma->0) = -846.67919203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.8081017E-01 (-0.7171817E-01)
number of electron 560.0000376 magnetization
augmentation part 41.7040951 magnetization
Broyden mixing:
rms(total) = 0.14883E+00 rms(broyden)= 0.14854E+00
rms(prec ) = 0.16439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.4709 1.1232 1.1232 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -77972.25821781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.30762244
PAW double counting = 82858.69144653 -82462.34120333
entropy T*S EENTRO = 0.06541990
eigenvalues EBANDS = -5314.40364586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58430713 eV
energy without entropy = -846.64972703 energy(sigma->0) = -846.60611376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.3955827E-01 (-0.1638871E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6770578 magnetization
Broyden mixing:
rms(total) = 0.15937E+00 rms(broyden)= 0.15879E+00
rms(prec ) = 0.18030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.4904 1.1335 1.1335 0.6885 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -77996.71916801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16687808
PAW double counting = 83154.59503216 -82758.24809450
entropy T*S EENTRO = 0.12249604
eigenvalues EBANDS = -5290.81616362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54474885 eV
energy without entropy = -846.66724489 energy(sigma->0) = -846.58558087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) : 0.2101727E-01 (-0.1002397E-01)
number of electron 560.0000377 magnetization
augmentation part 41.6750994 magnetization
Broyden mixing:
rms(total) = 0.10760E+00 rms(broyden)= 0.10688E+00
rms(prec ) = 0.12160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.5435 1.1944 1.1176 0.7972 0.7972 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78001.89844042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26982479
PAW double counting = 83103.02952779 -82706.65802712
entropy T*S EENTRO = 0.13151756
eigenvalues EBANDS = -5285.75240520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52373159 eV
energy without entropy = -846.65524915 energy(sigma->0) = -846.56757077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.2688926E-03 (-0.1342825E-01)
number of electron 560.0000377 magnetization
augmentation part 41.6761568 magnetization
Broyden mixing:
rms(total) = 0.81249E-01 rms(broyden)= 0.80767E-01
rms(prec ) = 0.10093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.5429 1.6814 0.9350 0.8871 0.8871 0.4798 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78013.97127784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46245583
PAW double counting = 83066.59383127 -82670.18723270
entropy T*S EENTRO = 0.13156591
eigenvalues EBANDS = -5273.90707617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52346270 eV
energy without entropy = -846.65502860 energy(sigma->0) = -846.56731800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.6185045E-02 (-0.1012468E-01)
number of electron 560.0000377 magnetization
augmentation part 41.6765046 magnetization
Broyden mixing:
rms(total) = 0.91536E-01 rms(broyden)= 0.90812E-01
rms(prec ) = 0.11286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
2.5547 1.5436 1.0273 0.8261 0.8261 0.6677 0.3597 0.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78024.42822362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59732948
PAW double counting = 82776.97624143 -82380.50866727
entropy T*S EENTRO = 0.13838801
eigenvalues EBANDS = -5263.64661670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51727765 eV
energy without entropy = -846.65566566 energy(sigma->0) = -846.56340699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.1023882E-01 (-0.3872813E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6734985 magnetization
Broyden mixing:
rms(total) = 0.34541E-01 rms(broyden)= 0.34063E-01
rms(prec ) = 0.44873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
2.5169 2.2316 1.0330 1.0330 0.8456 0.8456 0.3806 0.3806 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78029.12279100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62811707
PAW double counting = 82779.67007186 -82383.19984716
entropy T*S EENTRO = 0.13952819
eigenvalues EBANDS = -5258.97638881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50703883 eV
energy without entropy = -846.64656702 energy(sigma->0) = -846.55354823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.2230259E-02 (-0.1080867E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6739770 magnetization
Broyden mixing:
rms(total) = 0.32622E-01 rms(broyden)= 0.32566E-01
rms(prec ) = 0.45382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.5709 2.5709 1.0847 1.0847 0.8477 0.8477 0.7918 0.4728 0.3745 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78044.93436335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74002879
PAW double counting = 82520.67576057 -82124.14410796
entropy T*S EENTRO = 0.14353489
eigenvalues EBANDS = -5243.33993251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50480857 eV
energy without entropy = -846.64834346 energy(sigma->0) = -846.55265353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1373564E-02 (-0.8496632E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6741500 magnetization
Broyden mixing:
rms(total) = 0.20428E-01 rms(broyden)= 0.20307E-01
rms(prec ) = 0.27476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.6121 2.6121 1.1068 1.1068 1.0010 1.0010 0.7124 0.7124 0.4129 0.4129
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78058.32381964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81179463
PAW double counting = 82421.83008601 -82025.26606321
entropy T*S EENTRO = 0.14504994
eigenvalues EBANDS = -5230.05475375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50343501 eV
energy without entropy = -846.64848494 energy(sigma->0) = -846.55178498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1271439E-02 (-0.3847003E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6747746 magnetization
Broyden mixing:
rms(total) = 0.15047E-01 rms(broyden)= 0.14978E-01
rms(prec ) = 0.20399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.7605 2.5612 1.1715 1.1715 1.0317 1.0317 0.8353 0.5972 0.5972 0.3979
0.3979 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78066.68268276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83503249
PAW double counting = 82426.38951774 -82029.81883092
entropy T*S EENTRO = 0.14694041
eigenvalues EBANDS = -5221.72895442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50470644 eV
energy without entropy = -846.65164686 energy(sigma->0) = -846.55368658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1552522E-02 (-0.2553515E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6747321 magnetization
Broyden mixing:
rms(total) = 0.11886E-01 rms(broyden)= 0.11827E-01
rms(prec ) = 0.16314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
2.9779 2.6217 1.3087 1.3087 1.1998 1.1998 0.8342 0.8342 0.5535 0.5535
0.3849 0.3849 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78072.51558917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85987762
PAW double counting = 82439.68686860 -82043.11226713
entropy T*S EENTRO = 0.14693797
eigenvalues EBANDS = -5215.92635787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50625897 eV
energy without entropy = -846.65319694 energy(sigma->0) = -846.55523829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3266782E-02 (-0.2849728E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6734563 magnetization
Broyden mixing:
rms(total) = 0.10629E-01 rms(broyden)= 0.10556E-01
rms(prec ) = 0.13554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
3.4344 2.5664 1.9555 1.1651 1.1651 1.0845 0.8318 0.8318 0.6731 0.6731
0.4975 0.2432 0.3718 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78081.49267240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89025041
PAW double counting = 82460.15347636 -82063.57707256
entropy T*S EENTRO = 0.14852680
eigenvalues EBANDS = -5206.98630537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50952575 eV
energy without entropy = -846.65805255 energy(sigma->0) = -846.55903468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2361039E-02 (-0.1023226E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6731902 magnetization
Broyden mixing:
rms(total) = 0.47097E-02 rms(broyden)= 0.46588E-02
rms(prec ) = 0.65565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
4.0319 2.5664 2.4126 1.1252 1.1252 1.0413 1.0413 0.8981 0.7618 0.7618
0.5059 0.5059 0.2431 0.3729 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78086.42546230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90598026
PAW double counting = 82478.42937132 -82081.85304676
entropy T*S EENTRO = 0.14866684
eigenvalues EBANDS = -5202.07166716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51188679 eV
energy without entropy = -846.66055362 energy(sigma->0) = -846.56144240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2260688E-02 (-0.4364302E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6730900 magnetization
Broyden mixing:
rms(total) = 0.60633E-02 rms(broyden)= 0.60394E-02
rms(prec ) = 0.77644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
4.9839 2.6054 2.3585 1.2905 1.2905 1.0829 1.0829 0.8061 0.8061 0.8643
0.5686 0.5686 0.5085 0.2432 0.3704 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78090.40939300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91176275
PAW double counting = 82495.90866503 -82099.33478759
entropy T*S EENTRO = 0.14905927
eigenvalues EBANDS = -5198.09372494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51414748 eV
energy without entropy = -846.66320674 energy(sigma->0) = -846.56383390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1414603E-02 (-0.2358725E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6728873 magnetization
Broyden mixing:
rms(total) = 0.28445E-02 rms(broyden)= 0.28208E-02
rms(prec ) = 0.34579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
5.7504 2.6405 2.1862 1.9646 1.0224 1.0224 1.0429 1.0429 0.7960 0.7960
0.7114 0.7114 0.5027 0.5027 0.2432 0.3703 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78092.80605674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91614832
PAW double counting = 82493.81467081 -82097.24181506
entropy T*S EENTRO = 0.14926975
eigenvalues EBANDS = -5195.70205018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51556208 eV
energy without entropy = -846.66483183 energy(sigma->0) = -846.56531866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.6479165E-03 (-0.9172503E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6726384 magnetization
Broyden mixing:
rms(total) = 0.20758E-02 rms(broyden)= 0.20579E-02
rms(prec ) = 0.25237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
6.2113 2.7351 2.4635 1.9249 1.1710 1.1710 1.0037 1.0037 0.9421 0.8701
0.8701 0.6607 0.6607 0.2432 0.5011 0.5011 0.3706 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78093.53167245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91629848
PAW double counting = 82492.10675800 -82095.53467772
entropy T*S EENTRO = 0.14909297
eigenvalues EBANDS = -5194.97628028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51621000 eV
energy without entropy = -846.66530297 energy(sigma->0) = -846.56590765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5081200E-03 (-0.9320586E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6727464 magnetization
Broyden mixing:
rms(total) = 0.20601E-02 rms(broyden)= 0.20467E-02
rms(prec ) = 0.24636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
6.7353 2.8305 2.5679 2.3139 1.0784 1.0784 1.1492 1.1492 1.0461 0.8087
0.8087 0.7352 0.7352 0.6373 0.5055 0.5055 0.2432 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78093.87796844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91242119
PAW double counting = 82496.29083952 -82099.71936008
entropy T*S EENTRO = 0.14886601
eigenvalues EBANDS = -5194.62578733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51671812 eV
energy without entropy = -846.66558412 energy(sigma->0) = -846.56634012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.2084646E-03 (-0.3299145E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6728464 magnetization
Broyden mixing:
rms(total) = 0.12009E-02 rms(broyden)= 0.11997E-02
rms(prec ) = 0.13833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
6.9397 3.0082 2.5288 2.0840 1.5016 1.0639 1.0639 1.0715 1.0715 0.8007
0.8007 0.8111 0.8111 0.6641 0.6641 0.5010 0.5010 0.2432 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78094.12014118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91210841
PAW double counting = 82495.60765063 -82099.03606269
entropy T*S EENTRO = 0.14888933
eigenvalues EBANDS = -5194.38364209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51692658 eV
energy without entropy = -846.66581591 energy(sigma->0) = -846.56655636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7778250E-04 (-0.8369779E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6728527 magnetization
Broyden mixing:
rms(total) = 0.75107E-03 rms(broyden)= 0.75022E-03
rms(prec ) = 0.90574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
7.1485 3.2734 2.5626 1.9696 1.9696 1.1115 1.1115 1.0514 1.0514 0.9356
0.9356 0.8361 0.8361 0.7416 0.7416 0.6718 0.2432 0.5036 0.5036 0.3705
0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78094.13798116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91183656
PAW double counting = 82495.95487704 -82099.38343662
entropy T*S EENTRO = 0.14885278
eigenvalues EBANDS = -5194.36542398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51700436 eV
energy without entropy = -846.66585714 energy(sigma->0) = -846.56662196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.9213433E-04 (-0.6685983E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6728253 magnetization
Broyden mixing:
rms(total) = 0.39575E-03 rms(broyden)= 0.39149E-03
rms(prec ) = 0.47321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
7.7145 3.5664 2.5109 2.5109 2.1060 1.1196 1.1196 1.0760 1.0760 0.8530
0.8530 0.9615 0.8207 0.8207 0.7814 0.7814 0.7554 0.2432 0.5028 0.5028
0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78094.19047578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91218304
PAW double counting = 82495.76338474 -82099.19205716
entropy T*S EENTRO = 0.14882907
eigenvalues EBANDS = -5194.31323142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51709650 eV
energy without entropy = -846.66592557 energy(sigma->0) = -846.56670619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4588516E-04 (-0.3557839E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6728180 magnetization
Broyden mixing:
rms(total) = 0.35270E-03 rms(broyden)= 0.35201E-03
rms(prec ) = 0.40093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
7.7713 3.7774 2.5582 2.5582 1.6855 1.2462 1.2462 1.0281 1.0281 1.1451
1.1451 1.0719 0.8513 0.8513 0.7627 0.7627 0.7124 0.7124 0.2432 0.5028
0.5028 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78094.23777493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91247435
PAW double counting = 82494.21856361 -82097.64700564
entropy T*S EENTRO = 0.14880388
eigenvalues EBANDS = -5194.26647467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51714238 eV
energy without entropy = -846.66594626 energy(sigma->0) = -846.56674368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9790354E-05 (-0.2336635E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6728180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46086.63710002
-Hartree energ DENC = -78094.23696412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91235994
PAW double counting = 82494.23187192 -82097.66027493
entropy T*S EENTRO = 0.14877241
eigenvalues EBANDS = -5194.26718840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51715217 eV
energy without entropy = -846.66592458 energy(sigma->0) = -846.56674297
--------------------------------------------------------------------------------------------------------
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 -90.1015 2 -90.1186 3 -90.1561 4 -89.9199 5 -89.9610
6 -90.1090 7 -90.2558 8 -90.0547 9 -90.0701 10 -89.6186
11 -89.9197 12 -90.2318 13 -90.1067 14 -90.0355 15 -90.2306
16 -90.0789 17 -90.9870 18 -89.9235 19 -90.2042 20 -90.0753
21 -90.2656 22 -90.0188 23 -89.9997 24 -90.5140 25 -89.9247
26 -90.3423 27 -90.0876 28 -91.1058 29 -90.6260 30 -90.4526
31 -90.1700 32 -75.4736 33 -76.0859 34 -75.9921 35 -76.0103
36 -76.4667 37 -75.9604 38 -75.9846 39 -75.6326 40 -75.9888
41 -76.1515 42 -76.0093 43 -75.7295 44 -75.9818 45 -76.2321
46 -75.9586 47 -76.4870 48 -75.4561 49 -75.9416 50 -75.9455
51 -75.8883 52 -76.4538 53 -76.0843 54 -76.0032 55 -76.1164
56 -75.9956 57 -76.1027 58 -76.0053 59 -76.1790 60 -75.9447
61 -75.9110 62 -76.3335 63 -75.4624 64 -76.2736 65 -75.9516
66 -76.7252 67 -76.4988 68 -76.2157 69 -75.9474 70 -76.3881
71 -76.0068 72 -76.2067 73 -76.0007 74 -76.3486 75 -76.0235
76 -76.5242 77 -76.0732 78 -76.2047 79 -75.4601 80 -75.8875
81 -75.9309 82 -76.3608 83 -76.5043 84 -75.9969 85 -75.9827
86 -76.7198 87 -76.0170 88 -76.3305 89 -76.0133 90 -76.2701
91 -75.9506 92 -75.9610 93 -75.9667 94 -75.7714 95 -76.2725
96 -76.2889 97 -76.1455 98 -76.1715 99 -75.7284 100 -75.7218
101 -75.9863 102 -38.9528 103 -40.6963 104 -38.9661 105 -40.6761
106 -38.9347 107 -40.7220 108 -38.9528 109 -40.7295 110 -40.2433
111 -40.2202 112 -40.4245 113 -40.0578 114 -39.8284 115 -40.0687
116 -40.2605 117 -40.0162
E-fermi : -2.3052 XC(G=0): -6.1313 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2048 2.00000
2 -21.6902 2.00000
3 -21.6345 2.00000
4 -21.5303 2.00000
5 -21.4957 2.00000
6 -21.3857 2.00000
7 -21.3776 2.00000
8 -21.3459 2.00000
9 -21.3137 2.00000
10 -21.2832 2.00000
11 -21.2728 2.00000
12 -21.2553 2.00000
13 -21.1816 2.00000
14 -21.1067 2.00000
15 -21.0246 2.00000
16 -20.9688 2.00000
17 -20.9322 2.00000
18 -20.9191 2.00000
19 -20.8277 2.00000
20 -20.8212 2.00000
21 -20.7749 2.00000
22 -20.7674 2.00000
23 -20.7479 2.00000
24 -20.6985 2.00000
25 -20.5933 2.00000
26 -20.5247 2.00000
27 -20.4547 2.00000
28 -20.4110 2.00000
29 -20.3542 2.00000
30 -20.3314 2.00000
31 -20.3080 2.00000
32 -20.2798 2.00000
33 -20.2412 2.00000
34 -20.1888 2.00000
35 -20.1795 2.00000
36 -20.1163 2.00000
37 -20.1035 2.00000
38 -20.0753 2.00000
39 -20.0542 2.00000
40 -20.0311 2.00000
41 -19.9909 2.00000
42 -19.9428 2.00000
43 -19.9277 2.00000
44 -19.9148 2.00000
45 -19.8843 2.00000
46 -19.8459 2.00000
47 -19.8337 2.00000
48 -19.8116 2.00000
49 -19.7800 2.00000
50 -19.7496 2.00000
51 -19.7399 2.00000
52 -19.7334 2.00000
53 -19.7096 2.00000
54 -19.6882 2.00000
55 -19.6721 2.00000
56 -19.6685 2.00000
57 -19.6631 2.00000
58 -19.6608 2.00000
59 -19.6399 2.00000
60 -19.6378 2.00000
61 -19.6325 2.00000
62 -19.6203 2.00000
63 -19.6175 2.00000
64 -19.6052 2.00000
65 -19.5860 2.00000
66 -19.5704 2.00000
67 -19.5613 2.00000
68 -19.5515 2.00000
69 -19.5447 2.00000
70 -19.4034 2.00000
71 -11.5380 2.00000
72 -11.1055 2.00000
73 -11.0189 2.00000
74 -10.7721 2.00000
75 -10.7670 2.00000
76 -10.7242 2.00000
77 -10.7049 2.00000
78 -10.6692 2.00000
79 -10.6269 2.00000
80 -10.5079 2.00000
81 -10.3395 2.00000
82 -9.9658 2.00000
83 -9.9501 2.00000
84 -9.8938 2.00000
85 -9.7813 2.00000
86 -9.7714 2.00000
87 -9.7503 2.00000
88 -9.6951 2.00000
89 -9.6869 2.00000
90 -9.5924 2.00000
91 -9.5601 2.00000
92 -9.2579 2.00000
93 -9.0094 2.00000
94 -8.8995 2.00000
95 -8.8703 2.00000
96 -8.7960 2.00000
97 -8.7423 2.00000
98 -8.7264 2.00000
99 -8.6329 2.00000
100 -8.6057 2.00000
101 -8.5642 2.00000
102 -8.5095 2.00000
103 -8.4257 2.00000
104 -8.3261 2.00000
105 -8.2962 2.00000
106 -8.2435 2.00000
107 -8.1503 2.00000
108 -8.1129 2.00000
109 -8.0241 2.00000
110 -8.0157 2.00000
111 -8.0111 2.00000
112 -7.9857 2.00000
113 -7.9084 2.00000
114 -7.8865 2.00000
115 -7.8776 2.00000
116 -7.8394 2.00000
117 -7.8191 2.00000
118 -7.8018 2.00000
119 -7.7575 2.00000
120 -7.7252 2.00000
121 -7.6987 2.00000
122 -7.6580 2.00000
123 -7.6564 2.00000
124 -7.6104 2.00000
125 -7.5665 2.00000
126 -7.5392 2.00000
127 -7.5171 2.00000
128 -7.4777 2.00000
129 -7.4592 2.00000
130 -7.4284 2.00000
131 -7.4058 2.00000
132 -7.3962 2.00000
133 -7.3436 2.00000
134 -7.3393 2.00000
135 -7.3323 2.00000
136 -7.2511 2.00000
137 -7.2023 2.00000
138 -7.1824 2.00000
139 -6.9829 2.00000
140 -6.9079 2.00000
141 -6.7266 2.00000
142 -6.3665 2.00000
143 -6.0448 2.00000
144 -5.8201 2.00000
145 -5.7370 2.00000
146 -5.6704 2.00000
147 -5.6592 2.00000
148 -5.5808 2.00000
149 -5.5045 2.00000
150 -5.4771 2.00000
151 -5.4348 2.00000
152 -5.4137 2.00000
153 -5.3842 2.00000
154 -5.3490 2.00000
155 -5.3325 2.00000
156 -5.2865 2.00000
157 -5.2777 2.00000
158 -5.2742 2.00000
159 -5.2450 2.00000
160 -5.2162 2.00000
161 -5.2095 2.00000
162 -5.1628 2.00000
163 -5.1386 2.00000
164 -5.1268 2.00000
165 -5.1062 2.00000
166 -5.0959 2.00000
167 -5.0425 2.00000
168 -4.9983 2.00000
169 -4.9610 2.00000
170 -4.9339 2.00000
171 -4.9183 2.00000
172 -4.9058 2.00000
173 -4.8862 2.00000
174 -4.8401 2.00000
175 -4.8266 2.00000
176 -4.8165 2.00000
177 -4.7884 2.00000
178 -4.7621 2.00000
179 -4.7126 2.00000
180 -4.6983 2.00000
181 -4.6749 2.00000
182 -4.6491 2.00000
183 -4.6423 2.00000
184 -4.6206 2.00000
185 -4.5855 2.00000
186 -4.5641 2.00000
187 -4.5518 2.00000
188 -4.5398 2.00000
189 -4.5353 2.00000
190 -4.5174 2.00000
191 -4.4982 2.00000
192 -4.4501 2.00000
193 -4.4314 2.00000
194 -4.4180 2.00000
195 -4.4007 2.00000
196 -4.3933 2.00000
197 -4.3486 2.00000
198 -4.3367 2.00000
199 -4.3255 2.00000
200 -4.2754 2.00000
201 -4.2481 2.00000
202 -4.2138 2.00000
203 -4.1911 2.00000
204 -4.1635 2.00000
205 -4.1467 2.00000
206 -4.1347 2.00000
207 -4.1136 2.00000
208 -4.0815 2.00000
209 -4.0722 2.00000
210 -4.0528 2.00000
211 -4.0465 2.00000
212 -4.0240 2.00000
213 -3.9786 2.00000
214 -3.9157 2.00000
215 -3.8934 2.00000
216 -3.8729 2.00000
217 -3.8529 2.00000
218 -3.8076 2.00000
219 -3.7905 2.00000
220 -3.7744 2.00000
221 -3.7595 2.00000
222 -3.7442 2.00000
223 -3.7209 2.00000
224 -3.6806 2.00000
225 -3.6632 2.00000
226 -3.6312 2.00000
227 -3.6225 2.00000
228 -3.6020 2.00000
229 -3.5837 2.00000
230 -3.5759 2.00000
231 -3.5600 2.00000
232 -3.5552 2.00000
233 -3.5407 2.00000
234 -3.4884 2.00000
235 -3.4861 2.00000
236 -3.4274 2.00000
237 -3.4186 2.00000
238 -3.4075 2.00000
239 -3.3884 2.00000
240 -3.3676 2.00000
241 -3.3624 2.00000
242 -3.3238 2.00000
243 -3.2964 2.00000
244 -3.2811 2.00000
245 -3.2565 2.00000
246 -3.2138 2.00000
247 -3.1894 2.00000
248 -3.1706 2.00000
249 -3.1605 2.00000
250 -3.1510 2.00000
251 -3.1263 2.00000
252 -3.1070 2.00000
253 -3.0807 2.00000
254 -3.0562 2.00000
255 -3.0286 2.00000
256 -3.0073 2.00001
257 -2.9956 2.00001
258 -2.9631 2.00003
259 -2.9608 2.00004
260 -2.9439 2.00006
261 -2.9407 2.00007
262 -2.9018 2.00021
263 -2.8833 2.00034
264 -2.8584 2.00065
265 -2.8544 2.00072
266 -2.7951 2.00289
267 -2.7518 2.00702
268 -2.7248 2.01150
269 -2.7008 2.01717
270 -2.6632 2.02964
271 -2.6552 2.03287
272 -2.5899 2.06177
273 -2.5488 2.07090
274 -2.5388 2.06984
275 -2.5033 2.04820
276 -2.4882 2.02779
277 -2.4582 1.96106
278 -2.4379 1.89286
279 -2.4078 1.75435
280 -2.3956 1.68541
281 2.6780 -0.00000
282 3.1142 0.00000
283 3.6581 0.00000
284 4.0489 0.00000
285 4.3725 0.00000
286 4.3947 0.00000
287 4.4870 0.00000
288 4.5777 0.00000
289 4.6589 0.00000
290 4.8505 0.00000
291 4.9645 0.00000
292 5.0721 0.00000
293 5.1090 0.00000
294 5.2889 0.00000
295 5.2985 0.00000
296 5.3739 0.00000
297 5.3956 0.00000
298 5.4449 0.00000
299 5.5284 0.00000
300 5.5459 0.00000
301 5.5843 0.00000
302 5.7222 0.00000
303 5.7776 0.00000
304 5.8353 0.00000
305 5.8634 0.00000
306 5.9480 0.00000
307 6.0255 0.00000
308 6.1121 0.00000
309 6.1533 0.00000
310 6.2278 0.00000
311 6.2531 0.00000
312 6.2797 0.00000
313 6.3370 0.00000
314 6.3769 0.00000
315 6.4217 0.00000
316 6.4453 0.00000
317 6.4777 0.00000
318 6.4992 0.00000
319 6.5584 0.00000
320 6.5614 0.00000
321 6.6120 0.00000
322 6.6258 0.00000
323 6.6442 0.00000
324 6.7012 0.00000
325 6.7025 0.00000
326 6.7680 0.00000
327 6.7924 0.00000
328 6.8064 0.00000
329 6.8600 0.00000
330 6.8896 0.00000
331 6.9227 0.00000
332 6.9347 0.00000
333 6.9480 0.00000
334 7.0001 0.00000
335 7.0268 0.00000
336 7.0530 0.00000
337 7.0915 0.00000
338 7.1030 0.00000
339 7.1239 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1852 2.00000
2 -21.7327 2.00000
3 -21.5970 2.00000
4 -21.5326 2.00000
5 -21.4614 2.00000
6 -21.4420 2.00000
7 -21.4080 2.00000
8 -21.3389 2.00000
9 -21.2879 2.00000
10 -21.2565 2.00000
11 -21.2314 2.00000
12 -21.1951 2.00000
13 -21.1602 2.00000
14 -21.1419 2.00000
15 -21.1282 2.00000
16 -21.1022 2.00000
17 -21.0396 2.00000
18 -20.9892 2.00000
19 -20.8076 2.00000
20 -20.7712 2.00000
21 -20.7379 2.00000
22 -20.7344 2.00000
23 -20.6691 2.00000
24 -20.6262 2.00000
25 -20.5070 2.00000
26 -20.4869 2.00000
27 -20.4614 2.00000
28 -20.4348 2.00000
29 -20.4221 2.00000
30 -20.3769 2.00000
31 -20.2750 2.00000
32 -20.2416 2.00000
33 -20.1934 2.00000
34 -20.1749 2.00000
35 -20.1545 2.00000
36 -20.1518 2.00000
37 -20.1212 2.00000
38 -20.0655 2.00000
39 -20.0352 2.00000
40 -20.0190 2.00000
41 -19.9727 2.00000
42 -19.9423 2.00000
43 -19.9135 2.00000
44 -19.8961 2.00000
45 -19.8831 2.00000
46 -19.8666 2.00000
47 -19.8414 2.00000
48 -19.7907 2.00000
49 -19.7861 2.00000
50 -19.7724 2.00000
51 -19.7578 2.00000
52 -19.7296 2.00000
53 -19.7151 2.00000
54 -19.7072 2.00000
55 -19.6872 2.00000
56 -19.6748 2.00000
57 -19.6678 2.00000
58 -19.6615 2.00000
59 -19.6505 2.00000
60 -19.6451 2.00000
61 -19.6397 2.00000
62 -19.6312 2.00000
63 -19.6260 2.00000
64 -19.6137 2.00000
65 -19.6047 2.00000
66 -19.5708 2.00000
67 -19.5670 2.00000
68 -19.5485 2.00000
69 -19.5453 2.00000
70 -19.4001 2.00000
71 -11.3105 2.00000
72 -11.2150 2.00000
73 -11.0064 2.00000
74 -10.9124 2.00000
75 -10.8557 2.00000
76 -10.7061 2.00000
77 -10.5223 2.00000
78 -10.5026 2.00000
79 -10.4590 2.00000
80 -10.4238 2.00000
81 -10.3783 2.00000
82 -10.3398 2.00000
83 -10.3307 2.00000
84 -10.1853 2.00000
85 -9.8482 2.00000
86 -9.8068 2.00000
87 -9.7910 2.00000
88 -9.6665 2.00000
89 -9.3376 2.00000
90 -9.1594 2.00000
91 -9.1286 2.00000
92 -9.0710 2.00000
93 -9.0687 2.00000
94 -9.0372 2.00000
95 -9.0065 2.00000
96 -8.9258 2.00000
97 -8.8908 2.00000
98 -8.7898 2.00000
99 -8.7310 2.00000
100 -8.6878 2.00000
101 -8.6190 2.00000
102 -8.5270 2.00000
103 -8.3711 2.00000
104 -8.3425 2.00000
105 -8.2769 2.00000
106 -8.2125 2.00000
107 -8.1432 2.00000
108 -8.0754 2.00000
109 -8.0430 2.00000
110 -8.0129 2.00000
111 -8.0113 2.00000
112 -8.0009 2.00000
113 -7.9370 2.00000
114 -7.8651 2.00000
115 -7.8409 2.00000
116 -7.8221 2.00000
117 -7.8136 2.00000
118 -7.7792 2.00000
119 -7.7500 2.00000
120 -7.7114 2.00000
121 -7.6767 2.00000
122 -7.6113 2.00000
123 -7.6042 2.00000
124 -7.5766 2.00000
125 -7.5608 2.00000
126 -7.5416 2.00000
127 -7.5103 2.00000
128 -7.4987 2.00000
129 -7.4772 2.00000
130 -7.4471 2.00000
131 -7.4108 2.00000
132 -7.4018 2.00000
133 -7.3702 2.00000
134 -7.3422 2.00000
135 -7.3382 2.00000
136 -7.2891 2.00000
137 -7.2531 2.00000
138 -7.2426 2.00000
139 -6.9459 2.00000
140 -6.8982 2.00000
141 -6.7134 2.00000
142 -6.4133 2.00000
143 -5.9677 2.00000
144 -5.8561 2.00000
145 -5.7104 2.00000
146 -5.6918 2.00000
147 -5.6877 2.00000
148 -5.5841 2.00000
149 -5.5563 2.00000
150 -5.4643 2.00000
151 -5.4529 2.00000
152 -5.4148 2.00000
153 -5.3917 2.00000
154 -5.3596 2.00000
155 -5.3203 2.00000
156 -5.2784 2.00000
157 -5.2272 2.00000
158 -5.2179 2.00000
159 -5.2021 2.00000
160 -5.1840 2.00000
161 -5.1674 2.00000
162 -5.1325 2.00000
163 -5.1269 2.00000
164 -5.0885 2.00000
165 -5.0676 2.00000
166 -5.0649 2.00000
167 -5.0469 2.00000
168 -5.0176 2.00000
169 -4.9767 2.00000
170 -4.9673 2.00000
171 -4.9470 2.00000
172 -4.9311 2.00000
173 -4.9220 2.00000
174 -4.8995 2.00000
175 -4.8795 2.00000
176 -4.8489 2.00000
177 -4.8340 2.00000
178 -4.7631 2.00000
179 -4.7476 2.00000
180 -4.7202 2.00000
181 -4.7019 2.00000
182 -4.6677 2.00000
183 -4.6264 2.00000
184 -4.6079 2.00000
185 -4.5933 2.00000
186 -4.5624 2.00000
187 -4.5536 2.00000
188 -4.5319 2.00000
189 -4.5088 2.00000
190 -4.4698 2.00000
191 -4.4632 2.00000
192 -4.4413 2.00000
193 -4.4257 2.00000
194 -4.4104 2.00000
195 -4.3956 2.00000
196 -4.3675 2.00000
197 -4.3301 2.00000
198 -4.2854 2.00000
199 -4.2791 2.00000
200 -4.2676 2.00000
201 -4.2551 2.00000
202 -4.2117 2.00000
203 -4.1796 2.00000
204 -4.1381 2.00000
205 -4.1168 2.00000
206 -4.1013 2.00000
207 -4.0890 2.00000
208 -4.0464 2.00000
209 -4.0414 2.00000
210 -4.0156 2.00000
211 -3.9990 2.00000
212 -3.9729 2.00000
213 -3.9615 2.00000
214 -3.9533 2.00000
215 -3.9373 2.00000
216 -3.9179 2.00000
217 -3.8877 2.00000
218 -3.8448 2.00000
219 -3.8029 2.00000
220 -3.7955 2.00000
221 -3.7757 2.00000
222 -3.7621 2.00000
223 -3.7386 2.00000
224 -3.7192 2.00000
225 -3.7035 2.00000
226 -3.6922 2.00000
227 -3.6709 2.00000
228 -3.6312 2.00000
229 -3.6164 2.00000
230 -3.5986 2.00000
231 -3.5858 2.00000
232 -3.5712 2.00000
233 -3.5537 2.00000
234 -3.5093 2.00000
235 -3.4957 2.00000
236 -3.4579 2.00000
237 -3.4402 2.00000
238 -3.4250 2.00000
239 -3.3979 2.00000
240 -3.3819 2.00000
241 -3.3285 2.00000
242 -3.2801 2.00000
243 -3.2551 2.00000
244 -3.2456 2.00000
245 -3.2339 2.00000
246 -3.2139 2.00000
247 -3.1751 2.00000
248 -3.1643 2.00000
249 -3.1577 2.00000
250 -3.1378 2.00000
251 -3.1075 2.00000
252 -3.0720 2.00000
253 -3.0644 2.00000
254 -3.0470 2.00000
255 -3.0172 2.00001
256 -3.0017 2.00001
257 -2.9711 2.00003
258 -2.9709 2.00003
259 -2.9483 2.00005
260 -2.9263 2.00010
261 -2.9228 2.00011
262 -2.8967 2.00024
263 -2.8718 2.00046
264 -2.8411 2.00100
265 -2.8175 2.00175
266 -2.7882 2.00336
267 -2.7689 2.00501
268 -2.7268 2.01110
269 -2.7142 2.01379
270 -2.6939 2.01910
271 -2.6074 2.05431
272 -2.5963 2.05918
273 -2.5862 2.06319
274 -2.5521 2.07089
275 -2.5219 2.06356
276 -2.4903 2.03120
277 -2.4883 2.02794
278 -2.4553 1.95248
279 -2.4463 1.92341
280 -2.4135 1.78388
281 2.9426 -0.00000
282 3.5303 0.00000
283 3.6156 0.00000
284 3.7962 0.00000
285 4.0500 0.00000
286 4.2181 0.00000
287 4.4556 0.00000
288 4.6596 0.00000
289 4.7111 0.00000
290 4.7302 0.00000
291 4.7998 0.00000
292 4.8759 0.00000
293 5.0447 0.00000
294 5.1299 0.00000
295 5.1976 0.00000
296 5.3282 0.00000
297 5.4720 0.00000
298 5.5828 0.00000
299 5.6390 0.00000
300 5.6511 0.00000
301 5.7731 0.00000
302 5.7940 0.00000
303 5.8245 0.00000
304 5.8985 0.00000
305 5.9524 0.00000
306 5.9790 0.00000
307 6.0342 0.00000
308 6.1098 0.00000
309 6.1693 0.00000
310 6.2126 0.00000
311 6.2188 0.00000
312 6.2496 0.00000
313 6.2884 0.00000
314 6.3439 0.00000
315 6.4186 0.00000
316 6.4503 0.00000
317 6.4849 0.00000
318 6.5400 0.00000
319 6.5889 0.00000
320 6.6180 0.00000
321 6.6522 0.00000
322 6.6810 0.00000
323 6.7096 0.00000
324 6.7379 0.00000
325 6.7706 0.00000
326 6.8240 0.00000
327 6.8320 0.00000
328 6.8518 0.00000
329 6.8672 0.00000
330 6.9052 0.00000
331 6.9228 0.00000
332 6.9449 0.00000
333 6.9694 0.00000
334 6.9838 0.00000
335 7.0174 0.00000
336 7.0319 0.00000
337 7.0594 0.00000
338 7.1050 0.00000
339 7.1205 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1932 2.00000
2 -21.6712 2.00000
3 -21.5905 2.00000
4 -21.5483 2.00000
5 -21.4958 2.00000
6 -21.4577 2.00000
7 -21.4368 2.00000
8 -21.3115 2.00000
9 -21.2525 2.00000
10 -21.2322 2.00000
11 -21.2198 2.00000
12 -21.2157 2.00000
13 -21.1951 2.00000
14 -21.1308 2.00000
15 -21.1273 2.00000
16 -21.1177 2.00000
17 -21.1104 2.00000
18 -20.9173 2.00000
19 -20.8389 2.00000
20 -20.8026 2.00000
21 -20.7670 2.00000
22 -20.6918 2.00000
23 -20.6516 2.00000
24 -20.5667 2.00000
25 -20.5225 2.00000
26 -20.4942 2.00000
27 -20.4630 2.00000
28 -20.4258 2.00000
29 -20.4042 2.00000
30 -20.3989 2.00000
31 -20.3036 2.00000
32 -20.2286 2.00000
33 -20.2002 2.00000
34 -20.1964 2.00000
35 -20.1941 2.00000
36 -20.1782 2.00000
37 -20.0970 2.00000
38 -20.0388 2.00000
39 -20.0341 2.00000
40 -19.9938 2.00000
41 -19.9681 2.00000
42 -19.9255 2.00000
43 -19.9199 2.00000
44 -19.8902 2.00000
45 -19.8742 2.00000
46 -19.8556 2.00000
47 -19.8177 2.00000
48 -19.8010 2.00000
49 -19.7792 2.00000
50 -19.7576 2.00000
51 -19.7374 2.00000
52 -19.7329 2.00000
53 -19.7170 2.00000
54 -19.7054 2.00000
55 -19.6821 2.00000
56 -19.6702 2.00000
57 -19.6677 2.00000
58 -19.6621 2.00000
59 -19.6603 2.00000
60 -19.6479 2.00000
61 -19.6242 2.00000
62 -19.6144 2.00000
63 -19.6111 2.00000
64 -19.6078 2.00000
65 -19.6050 2.00000
66 -19.6041 2.00000
67 -19.5944 2.00000
68 -19.5915 2.00000
69 -19.5702 2.00000
70 -19.3969 2.00000
71 -11.3383 2.00000
72 -11.2703 2.00000
73 -11.0445 2.00000
74 -10.9195 2.00000
75 -10.7300 2.00000
76 -10.6455 2.00000
77 -10.5488 2.00000
78 -10.4646 2.00000
79 -10.4288 2.00000
80 -10.3773 2.00000
81 -10.3672 2.00000
82 -10.3560 2.00000
83 -10.3257 2.00000
84 -10.2776 2.00000
85 -9.9123 2.00000
86 -9.8948 2.00000
87 -9.6879 2.00000
88 -9.6849 2.00000
89 -9.2823 2.00000
90 -9.1381 2.00000
91 -9.1315 2.00000
92 -9.0858 2.00000
93 -9.0534 2.00000
94 -9.0442 2.00000
95 -8.9840 2.00000
96 -8.9723 2.00000
97 -8.9100 2.00000
98 -8.7282 2.00000
99 -8.6716 2.00000
100 -8.5001 2.00000
101 -8.4828 2.00000
102 -8.4456 2.00000
103 -8.4142 2.00000
104 -8.3875 2.00000
105 -8.3620 2.00000
106 -8.2740 2.00000
107 -8.2704 2.00000
108 -8.2332 2.00000
109 -8.2093 2.00000
110 -8.0987 2.00000
111 -7.9960 2.00000
112 -7.9616 2.00000
113 -7.9391 2.00000
114 -7.8795 2.00000
115 -7.8521 2.00000
116 -7.8241 2.00000
117 -7.7885 2.00000
118 -7.7811 2.00000
119 -7.7253 2.00000
120 -7.6741 2.00000
121 -7.6550 2.00000
122 -7.6292 2.00000
123 -7.5952 2.00000
124 -7.5735 2.00000
125 -7.5637 2.00000
126 -7.5552 2.00000
127 -7.5369 2.00000
128 -7.5154 2.00000
129 -7.4668 2.00000
130 -7.4622 2.00000
131 -7.4265 2.00000
132 -7.4070 2.00000
133 -7.3979 2.00000
134 -7.3331 2.00000
135 -7.2978 2.00000
136 -7.2823 2.00000
137 -7.2551 2.00000
138 -7.1989 2.00000
139 -6.9603 2.00000
140 -6.9075 2.00000
141 -6.7335 2.00000
142 -6.3629 2.00000
143 -5.9991 2.00000
144 -5.8334 2.00000
145 -5.6810 2.00000
146 -5.6224 2.00000
147 -5.5193 2.00000
148 -5.4970 2.00000
149 -5.4895 2.00000
150 -5.4651 2.00000
151 -5.4259 2.00000
152 -5.4109 2.00000
153 -5.3862 2.00000
154 -5.3822 2.00000
155 -5.3554 2.00000
156 -5.3254 2.00000
157 -5.3206 2.00000
158 -5.2927 2.00000
159 -5.2298 2.00000
160 -5.2126 2.00000
161 -5.2002 2.00000
162 -5.1527 2.00000
163 -5.1327 2.00000
164 -5.0794 2.00000
165 -5.0480 2.00000
166 -5.0355 2.00000
167 -5.0185 2.00000
168 -5.0067 2.00000
169 -4.9611 2.00000
170 -4.9492 2.00000
171 -4.9354 2.00000
172 -4.9143 2.00000
173 -4.9017 2.00000
174 -4.8903 2.00000
175 -4.8503 2.00000
176 -4.8057 2.00000
177 -4.7805 2.00000
178 -4.7492 2.00000
179 -4.7424 2.00000
180 -4.7125 2.00000
181 -4.6912 2.00000
182 -4.6767 2.00000
183 -4.6498 2.00000
184 -4.6458 2.00000
185 -4.6095 2.00000
186 -4.5994 2.00000
187 -4.5910 2.00000
188 -4.5650 2.00000
189 -4.5494 2.00000
190 -4.5278 2.00000
191 -4.4930 2.00000
192 -4.4688 2.00000
193 -4.4388 2.00000
194 -4.4149 2.00000
195 -4.4054 2.00000
196 -4.3741 2.00000
197 -4.3409 2.00000
198 -4.3239 2.00000
199 -4.2927 2.00000
200 -4.2638 2.00000
201 -4.2189 2.00000
202 -4.1875 2.00000
203 -4.1487 2.00000
204 -4.1357 2.00000
205 -4.1088 2.00000
206 -4.0915 2.00000
207 -4.0782 2.00000
208 -4.0605 2.00000
209 -4.0459 2.00000
210 -4.0231 2.00000
211 -4.0084 2.00000
212 -3.9742 2.00000
213 -3.9492 2.00000
214 -3.9290 2.00000
215 -3.9213 2.00000
216 -3.9051 2.00000
217 -3.8642 2.00000
218 -3.8508 2.00000
219 -3.8339 2.00000
220 -3.8014 2.00000
221 -3.7771 2.00000
222 -3.7623 2.00000
223 -3.7487 2.00000
224 -3.7390 2.00000
225 -3.6924 2.00000
226 -3.6687 2.00000
227 -3.6657 2.00000
228 -3.6366 2.00000
229 -3.6068 2.00000
230 -3.5811 2.00000
231 -3.5517 2.00000
232 -3.5475 2.00000
233 -3.5254 2.00000
234 -3.5039 2.00000
235 -3.4529 2.00000
236 -3.4432 2.00000
237 -3.4288 2.00000
238 -3.4266 2.00000
239 -3.3531 2.00000
240 -3.3442 2.00000
241 -3.3211 2.00000
242 -3.2806 2.00000
243 -3.2589 2.00000
244 -3.2454 2.00000
245 -3.2107 2.00000
246 -3.2063 2.00000
247 -3.1974 2.00000
248 -3.1893 2.00000
249 -3.1563 2.00000
250 -3.1401 2.00000
251 -3.1352 2.00000
252 -3.1137 2.00000
253 -3.0857 2.00000
254 -3.0667 2.00000
255 -3.0504 2.00000
256 -3.0417 2.00000
257 -3.0146 2.00001
258 -2.9841 2.00002
259 -2.9676 2.00003
260 -2.9558 2.00004
261 -2.9077 2.00017
262 -2.8830 2.00034
263 -2.8681 2.00051
264 -2.8561 2.00069
265 -2.8161 2.00181
266 -2.8007 2.00256
267 -2.7767 2.00427
268 -2.7421 2.00842
269 -2.7230 2.01186
270 -2.6869 2.02123
271 -2.6077 2.05419
272 -2.5981 2.05839
273 -2.5952 2.05961
274 -2.5466 2.07081
275 -2.5141 2.05829
276 -2.4978 2.04175
277 -2.4521 1.94277
278 -2.4380 1.89345
279 -2.4291 1.85725
280 -2.4183 1.80769
281 3.1634 0.00000
282 3.3681 0.00000
283 3.5924 0.00000
284 3.6078 0.00000
285 4.0937 0.00000
286 4.2223 0.00000
287 4.4052 0.00000
288 4.6210 0.00000
289 4.6745 0.00000
290 4.7143 0.00000
291 4.8615 0.00000
292 4.9420 0.00000
293 5.1079 0.00000
294 5.1550 0.00000
295 5.2996 0.00000
296 5.3438 0.00000
297 5.4922 0.00000
298 5.5736 0.00000
299 5.6347 0.00000
300 5.6703 0.00000
301 5.7283 0.00000
302 5.7405 0.00000
303 5.7868 0.00000
304 5.8463 0.00000
305 5.9078 0.00000
306 5.9586 0.00000
307 6.0133 0.00000
308 6.0690 0.00000
309 6.1310 0.00000
310 6.1796 0.00000
311 6.2507 0.00000
312 6.2726 0.00000
313 6.3081 0.00000
314 6.4108 0.00000
315 6.4523 0.00000
316 6.4804 0.00000
317 6.5037 0.00000
318 6.5099 0.00000
319 6.5493 0.00000
320 6.5714 0.00000
321 6.6275 0.00000
322 6.6790 0.00000
323 6.6885 0.00000
324 6.7268 0.00000
325 6.7544 0.00000
326 6.7735 0.00000
327 6.8462 0.00000
328 6.8700 0.00000
329 6.8923 0.00000
330 6.9183 0.00000
331 6.9441 0.00000
332 6.9760 0.00000
333 7.0083 0.00000
334 7.0155 0.00000
335 7.0570 0.00000
336 7.0958 0.00000
337 7.1231 0.00000
338 7.1303 0.00000
339 7.1515 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1752 2.00000
2 -21.6944 2.00000
3 -21.5452 2.00000
4 -21.5256 2.00000
5 -21.4775 2.00000
6 -21.4293 2.00000
7 -21.4098 2.00000
8 -21.3864 2.00000
9 -21.3739 2.00000
10 -21.3410 2.00000
11 -21.2871 2.00000
12 -21.2310 2.00000
13 -21.1678 2.00000
14 -21.1049 2.00000
15 -21.0879 2.00000
16 -21.0519 2.00000
17 -20.9688 2.00000
18 -20.9292 2.00000
19 -20.9020 2.00000
20 -20.8026 2.00000
21 -20.7723 2.00000
22 -20.7578 2.00000
23 -20.6669 2.00000
24 -20.5795 2.00000
25 -20.5443 2.00000
26 -20.5174 2.00000
27 -20.4503 2.00000
28 -20.4079 2.00000
29 -20.3440 2.00000
30 -20.3086 2.00000
31 -20.2723 2.00000
32 -20.2281 2.00000
33 -20.2213 2.00000
34 -20.1634 2.00000
35 -20.1413 2.00000
36 -20.0947 2.00000
37 -20.0462 2.00000
38 -20.0210 2.00000
39 -20.0095 2.00000
40 -20.0038 2.00000
41 -19.9969 2.00000
42 -19.9847 2.00000
43 -19.9399 2.00000
44 -19.9313 2.00000
45 -19.8778 2.00000
46 -19.8498 2.00000
47 -19.8418 2.00000
48 -19.7978 2.00000
49 -19.7908 2.00000
50 -19.7672 2.00000
51 -19.7620 2.00000
52 -19.7251 2.00000
53 -19.7149 2.00000
54 -19.7101 2.00000
55 -19.6853 2.00000
56 -19.6776 2.00000
57 -19.6739 2.00000
58 -19.6700 2.00000
59 -19.6525 2.00000
60 -19.6500 2.00000
61 -19.6420 2.00000
62 -19.6293 2.00000
63 -19.6240 2.00000
64 -19.6145 2.00000
65 -19.6057 2.00000
66 -19.5975 2.00000
67 -19.5960 2.00000
68 -19.5919 2.00000
69 -19.5842 2.00000
70 -19.3925 2.00000
71 -11.1754 2.00000
72 -11.0300 2.00000
73 -10.9649 2.00000
74 -10.9355 2.00000
75 -10.9102 2.00000
76 -10.7412 2.00000
77 -10.6943 2.00000
78 -10.6456 2.00000
79 -10.5948 2.00000
80 -10.5578 2.00000
81 -10.3546 2.00000
82 -10.2328 2.00000
83 -10.2002 2.00000
84 -10.1618 2.00000
85 -9.8207 2.00000
86 -9.7961 2.00000
87 -9.7373 2.00000
88 -9.5885 2.00000
89 -9.3711 2.00000
90 -9.2923 2.00000
91 -9.2556 2.00000
92 -9.1317 2.00000
93 -9.0347 2.00000
94 -8.9590 2.00000
95 -8.9228 2.00000
96 -8.8406 2.00000
97 -8.7625 2.00000
98 -8.6523 2.00000
99 -8.6274 2.00000
100 -8.6175 2.00000
101 -8.5711 2.00000
102 -8.4718 2.00000
103 -8.4419 2.00000
104 -8.4146 2.00000
105 -8.3495 2.00000
106 -8.3261 2.00000
107 -8.2928 2.00000
108 -8.2660 2.00000
109 -8.2331 2.00000
110 -8.0928 2.00000
111 -8.0219 2.00000
112 -7.9566 2.00000
113 -7.9024 2.00000
114 -7.8973 2.00000
115 -7.7746 2.00000
116 -7.7557 2.00000
117 -7.7499 2.00000
118 -7.7317 2.00000
119 -7.7211 2.00000
120 -7.6854 2.00000
121 -7.6678 2.00000
122 -7.6411 2.00000
123 -7.6219 2.00000
124 -7.5966 2.00000
125 -7.5556 2.00000
126 -7.5307 2.00000
127 -7.5126 2.00000
128 -7.5020 2.00000
129 -7.4939 2.00000
130 -7.4689 2.00000
131 -7.4483 2.00000
132 -7.4171 2.00000
133 -7.3904 2.00000
134 -7.3609 2.00000
135 -7.3187 2.00000
136 -7.3008 2.00000
137 -7.2755 2.00000
138 -7.2407 2.00000
139 -6.9265 2.00000
140 -6.8886 2.00000
141 -6.7316 2.00000
142 -6.4157 2.00000
143 -5.9346 2.00000
144 -5.8494 2.00000
145 -5.6538 2.00000
146 -5.6314 2.00000
147 -5.5596 2.00000
148 -5.5492 2.00000
149 -5.5407 2.00000
150 -5.4626 2.00000
151 -5.4441 2.00000
152 -5.3862 2.00000
153 -5.3793 2.00000
154 -5.3387 2.00000
155 -5.3135 2.00000
156 -5.2889 2.00000
157 -5.2697 2.00000
158 -5.2427 2.00000
159 -5.2191 2.00000
160 -5.1979 2.00000
161 -5.1715 2.00000
162 -5.1485 2.00000
163 -5.1227 2.00000
164 -5.1062 2.00000
165 -5.0814 2.00000
166 -5.0623 2.00000
167 -5.0502 2.00000
168 -5.0056 2.00000
169 -4.9998 2.00000
170 -4.9785 2.00000
171 -4.9644 2.00000
172 -4.9181 2.00000
173 -4.8969 2.00000
174 -4.8617 2.00000
175 -4.8333 2.00000
176 -4.8213 2.00000
177 -4.7644 2.00000
178 -4.7583 2.00000
179 -4.7485 2.00000
180 -4.7176 2.00000
181 -4.6857 2.00000
182 -4.6778 2.00000
183 -4.6722 2.00000
184 -4.6526 2.00000
185 -4.6311 2.00000
186 -4.6188 2.00000
187 -4.5955 2.00000
188 -4.5788 2.00000
189 -4.5454 2.00000
190 -4.5099 2.00000
191 -4.5038 2.00000
192 -4.4629 2.00000
193 -4.4337 2.00000
194 -4.4128 2.00000
195 -4.3840 2.00000
196 -4.3284 2.00000
197 -4.3118 2.00000
198 -4.2823 2.00000
199 -4.2643 2.00000
200 -4.1991 2.00000
201 -4.1932 2.00000
202 -4.1686 2.00000
203 -4.1342 2.00000
204 -4.1258 2.00000
205 -4.1140 2.00000
206 -4.0897 2.00000
207 -4.0768 2.00000
208 -4.0527 2.00000
209 -4.0504 2.00000
210 -4.0142 2.00000
211 -4.0012 2.00000
212 -3.9850 2.00000
213 -3.9398 2.00000
214 -3.9215 2.00000
215 -3.8941 2.00000
216 -3.8785 2.00000
217 -3.8756 2.00000
218 -3.8567 2.00000
219 -3.8150 2.00000
220 -3.8093 2.00000
221 -3.7798 2.00000
222 -3.7653 2.00000
223 -3.7442 2.00000
224 -3.7371 2.00000
225 -3.7330 2.00000
226 -3.6920 2.00000
227 -3.6879 2.00000
228 -3.6714 2.00000
229 -3.6542 2.00000
230 -3.6454 2.00000
231 -3.6182 2.00000
232 -3.5830 2.00000
233 -3.5569 2.00000
234 -3.5215 2.00000
235 -3.4770 2.00000
236 -3.4676 2.00000
237 -3.4353 2.00000
238 -3.4268 2.00000
239 -3.3796 2.00000
240 -3.3556 2.00000
241 -3.3314 2.00000
242 -3.3032 2.00000
243 -3.2770 2.00000
244 -3.2743 2.00000
245 -3.2576 2.00000
246 -3.1901 2.00000
247 -3.1637 2.00000
248 -3.1562 2.00000
249 -3.1337 2.00000
250 -3.1257 2.00000
251 -3.0929 2.00000
252 -3.0606 2.00000
253 -3.0443 2.00000
254 -3.0226 2.00000
255 -2.9954 2.00001
256 -2.9914 2.00001
257 -2.9766 2.00002
258 -2.9625 2.00003
259 -2.9383 2.00007
260 -2.9379 2.00007
261 -2.9047 2.00019
262 -2.8956 2.00024
263 -2.8683 2.00050
264 -2.8555 2.00070
265 -2.8273 2.00139
266 -2.8188 2.00170
267 -2.7828 2.00376
268 -2.7445 2.00806
269 -2.7231 2.01186
270 -2.7002 2.01733
271 -2.6209 2.04810
272 -2.5853 2.06351
273 -2.5766 2.06643
274 -2.5431 2.07051
275 -2.5307 2.06762
276 -2.5116 2.05629
277 -2.4952 2.03833
278 -2.4866 2.02515
279 -2.4633 1.97513
280 -2.4359 1.88519
281 3.3602 0.00000
282 3.6101 0.00000
283 3.9132 0.00000
284 3.9868 0.00000
285 4.0185 0.00000
286 4.0491 0.00000
287 4.1713 0.00000
288 4.2516 0.00000
289 4.5148 0.00000
290 4.5988 0.00000
291 4.7196 0.00000
292 4.7640 0.00000
293 4.9125 0.00000
294 5.0361 0.00000
295 5.2210 0.00000
296 5.2816 0.00000
297 5.3374 0.00000
298 5.4106 0.00000
299 5.4580 0.00000
300 5.5544 0.00000
301 5.6336 0.00000
302 5.7026 0.00000
303 5.8793 0.00000
304 5.9789 0.00000
305 6.0503 0.00000
306 6.1406 0.00000
307 6.1732 0.00000
308 6.2250 0.00000
309 6.2733 0.00000
310 6.3251 0.00000
311 6.3546 0.00000
312 6.4180 0.00000
313 6.4459 0.00000
314 6.4809 0.00000
315 6.5101 0.00000
316 6.5552 0.00000
317 6.5800 0.00000
318 6.6143 0.00000
319 6.6596 0.00000
320 6.6687 0.00000
321 6.6983 0.00000
322 6.7598 0.00000
323 6.7765 0.00000
324 6.8154 0.00000
325 6.8402 0.00000
326 6.8742 0.00000
327 6.8787 0.00000
328 6.8987 0.00000
329 6.9313 0.00000
330 6.9462 0.00000
331 6.9685 0.00000
332 6.9968 0.00000
333 7.0030 0.00000
334 7.0299 0.00000
335 7.0389 0.00000
336 7.0668 0.00000
337 7.1133 0.00000
338 7.1270 0.00000
339 7.1657 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 37.364 -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 14.895 -0.001 0.000
-0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.206 0.023 0.074 -0.084 -0.011 -0.032
-7.076 3.880 -0.124 -0.016 -0.042 0.049 0.007 0.019
0.206 -0.124 5.980 0.058 -0.115 -1.969 -0.015 0.044
0.023 -0.016 0.058 6.437 0.020 -0.015 -2.146 -0.009
0.074 -0.042 -0.115 0.020 5.970 0.044 -0.009 -1.962
-0.084 0.049 -1.969 -0.015 0.044 0.668 0.005 -0.017
-0.011 0.007 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.032 0.019 0.044 -0.009 -1.962 -0.017 0.003 0.664
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57522.11509 57533.70172-68969.36832 27.87393 290.80645 -180.87633
Hartree 67631.45651 67295.68529-56832.94756 37.68303 284.12108 -69.59628
E(xc) -2611.24824 -2609.37302 -2610.92424 0.85750 -0.11272 -0.45068
Local ************************117913.40874 -40.54730 -577.17027 208.69951
n-local -802.44086 -795.14737 -778.59267 -8.68120 -0.96204 -2.89576
augment 337.06539 331.15963 328.68103 -0.48429 0.28713 2.92442
Kinetic 10560.74653 10465.90898 10424.97626 -9.86323 3.04691 44.43807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.1534509 -25.3876571 -41.1695637 6.8384340 0.0165564 2.2429697
in kB -10.9141463 -18.2852477 -29.6520339 4.9253249 0.0119246 1.6154802
external PRESSURE = -19.6171426 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
-----------------------------------------------------------------------------------------------
0.478E+01 0.106E+02 0.738E+02 -.440E+01 -.993E+01 -.738E+02 -.425E+00 -.662E+00 -.174E-01 0.254E-03 -.151E-03 -.133E-02
0.218E+01 0.771E+01 0.232E+03 -.231E+01 -.748E+01 -.231E+03 0.730E-01 -.274E+00 -.378E+00 0.356E-03 -.157E-03 -.561E-03
0.375E+02 0.563E+02 -.457E+03 -.375E+02 -.574E+02 0.457E+03 0.171E-01 0.110E+01 -.326E+00 0.138E-03 -.141E-03 -.208E-04
0.215E+01 -.921E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.330E+00 -.269E+01 0.137E+01 -.365E-04 -.165E-03 0.880E-03
0.179E+02 -.163E+01 -.745E+02 -.152E+02 0.238E+01 0.750E+02 -.288E+01 -.454E+00 -.125E+01 -.392E-03 -.326E-03 -.128E-02
0.816E+01 0.269E+00 0.376E+03 -.794E+01 -.101E+00 -.376E+03 -.197E+00 -.158E+00 0.190E+00 -.138E-03 -.102E-03 0.728E-03
-.134E+02 0.777E+01 -.217E+03 0.737E+01 -.496E+01 0.218E+03 0.596E+01 -.285E+01 -.121E+01 0.749E-03 -.104E-03 -.125E-02
0.295E+00 0.279E+00 0.751E+02 -.303E+00 -.379E+00 -.751E+02 -.377E-01 -.635E-01 0.961E-01 0.334E-03 0.201E-03 -.154E-02
-.373E+00 0.575E+01 0.228E+03 0.358E+00 -.537E+01 -.228E+03 0.495E-01 -.365E+00 -.289E+00 0.363E-03 0.911E-04 -.441E-03
0.224E+02 -.551E+02 -.447E+03 -.228E+02 0.557E+02 0.448E+03 0.303E+00 -.762E+00 -.129E+01 -.236E-03 0.762E-04 -.703E-03
0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.239E+00 -.259E+01 0.153E+01 -.458E-03 0.841E-03 0.529E-03
0.124E+02 0.497E+01 -.100E+03 -.119E+02 -.494E+01 0.998E+02 -.364E+00 -.189E-01 0.463E+00 -.885E-04 0.111E-03 -.108E-02
0.662E+01 -.219E+01 0.374E+03 -.653E+01 0.217E+01 -.374E+03 -.904E-01 -.263E-01 0.257E+00 -.879E-04 0.280E-03 0.177E-03
-.136E+01 0.106E+02 -.274E+03 0.208E+01 -.109E+02 0.275E+03 -.660E+00 0.405E+00 -.491E+00 0.344E-03 0.245E-03 -.118E-02
-.393E+01 -.187E+01 0.805E+02 0.404E+01 0.135E+01 -.810E+02 -.504E-01 0.424E+00 0.238E+00 -.226E-03 -.103E-03 -.104E-02
-.634E+01 0.635E+01 0.227E+03 0.634E+01 -.603E+01 -.227E+03 0.715E-01 -.324E+00 0.173E+00 -.378E-03 -.875E-05 -.530E-03
-.433E+02 0.914E+02 -.485E+03 0.404E+02 -.874E+02 0.483E+03 0.288E+01 -.400E+01 0.224E+01 -.972E-04 0.507E-04 -.466E-03
-.575E+01 -.439E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.451E+00 -.279E+01 0.152E+01 0.116E-03 -.618E-03 0.174E-02
0.129E+01 -.158E+02 -.669E+02 -.170E+01 0.171E+02 0.664E+02 0.245E+00 -.391E+00 0.183E+00 0.890E-04 -.122E-03 -.137E-02
-.122E+01 0.629E+00 0.381E+03 0.127E+01 -.682E+00 -.381E+03 -.130E-01 0.530E-01 -.447E+00 0.185E-03 -.281E-03 0.359E-03
-.752E+01 -.210E+02 -.225E+03 0.101E+02 0.210E+02 0.223E+03 -.259E+01 0.146E-01 0.128E+01 -.369E-03 -.156E-03 -.887E-03
-.319E+01 -.829E+01 0.746E+02 0.302E+01 0.735E+01 -.742E+02 0.114E+00 0.875E+00 -.226E+00 -.233E-03 0.104E-03 -.110E-02
0.436E-01 0.453E+01 0.233E+03 0.233E+00 -.432E+01 -.233E+03 -.287E+00 -.179E+00 0.185E+00 -.215E-03 0.107E-03 -.373E-03
-.177E+02 -.794E+02 -.459E+03 0.148E+02 0.808E+02 0.464E+03 0.287E+01 -.130E+01 -.514E+01 0.135E-03 0.753E-04 -.553E-03
-.651E+01 -.669E+01 0.512E+03 0.593E+01 0.949E+01 -.514E+03 0.586E+00 -.278E+01 0.154E+01 0.832E-04 0.446E-03 0.163E-02
-.433E+01 0.253E+01 -.104E+03 0.335E+01 -.404E+01 0.102E+03 0.129E+01 0.848E+00 0.229E+01 0.111E-03 0.110E-03 -.138E-02
-.261E+01 -.647E+01 0.386E+03 0.241E+01 0.607E+01 -.385E+03 0.212E+00 0.387E+00 -.206E+00 0.225E-03 0.306E-03 -.486E-03
-.275E+02 0.207E+02 -.280E+03 0.240E+02 -.206E+02 0.279E+03 0.356E+01 -.223E+00 0.802E+00 -.370E-03 0.161E-03 -.913E-03
-.297E+02 0.255E+02 -.543E+03 0.336E+02 -.252E+02 0.540E+03 -.398E+01 -.310E+00 0.286E+01 0.249E-04 -.357E-03 -.663E-04
0.145E+01 0.637E+02 -.566E+03 -.358E+01 -.628E+02 0.564E+03 0.212E+01 -.955E+00 0.288E+01 0.172E-03 -.270E-03 0.437E-04
0.328E+02 -.212E+02 -.551E+03 -.283E+02 0.210E+02 0.555E+03 -.449E+01 0.301E+00 -.372E+01 -.275E-03 -.534E-03 -.891E-04
0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.282E-03 -.342E-03 0.138E-02
0.535E+02 -.264E+02 -.114E+03 -.638E+02 0.385E+02 0.127E+03 0.101E+02 -.121E+02 -.130E+02 -.122E-03 -.470E-04 -.180E-02
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.710E+01 -.458E+03 0.240E+02 0.177E+01 -.449E+00 0.379E-03 -.439E-03 -.337E-03
0.745E+02 0.992E+02 -.343E+03 -.818E+02 -.110E+03 0.324E+03 0.733E+01 0.108E+02 0.191E+02 0.460E-03 -.562E-03 -.140E-02
-.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 -.275E-03 -.112E-02 0.137E-02
-.622E+02 -.287E+02 0.706E+02 0.806E+02 0.381E+02 -.796E+02 -.184E+02 -.956E+01 0.891E+01 0.367E-03 -.474E-03 -.214E-02
-.858E+02 0.660E+01 0.448E+03 0.107E+03 -.917E+01 -.448E+03 -.212E+02 0.246E+01 -.260E+00 0.182E-03 0.117E-03 0.254E-03
0.791E+01 -.243E+02 -.635E+03 0.143E+01 0.115E+02 0.654E+03 -.935E+01 0.128E+02 -.189E+02 0.242E-03 -.313E-03 -.838E-03
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.414E+01 -.496E-03 -.590E-03 0.183E-02
0.586E+02 -.553E+01 -.949E+02 -.725E+02 0.251E+01 0.789E+02 0.134E+02 0.235E+01 0.173E+02 0.103E-02 -.217E-03 -.253E-02
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.170E+01 -.212E+02 -.465E+01 -.165E-03 -.122E-03 0.925E-03
0.474E+02 -.745E+02 -.323E+03 -.528E+02 0.899E+02 0.340E+03 0.544E+01 -.155E+02 -.170E+02 -.137E-03 -.303E-03 -.163E-02
-.217E+02 0.972E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.904E+01 0.823E-03 -.110E-03 -.180E-02
0.761E+02 0.894E+02 -.858E+03 -.794E+02 -.728E+02 0.888E+03 0.334E+01 -.165E+02 -.305E+02 -.356E-03 0.338E-03 -.759E-04
-.252E+02 -.455E+02 0.303E+03 0.317E+02 0.586E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 -.102E-04 -.197E-03 -.146E-02
-.670E+02 0.122E+03 -.925E+03 0.718E+02 -.129E+03 0.947E+03 -.479E+01 0.723E+01 -.221E+02 0.271E-04 -.149E-03 -.565E-04
0.893E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.581E-03 0.123E-03 0.202E-02
0.736E+02 -.445E+02 -.677E+02 -.892E+02 0.536E+02 0.769E+02 0.154E+02 -.903E+01 -.949E+01 -.182E-03 0.146E-03 -.204E-02
0.103E+03 -.285E+00 0.456E+03 -.127E+03 -.118E+01 -.455E+03 0.240E+02 0.155E+01 -.629E+00 0.472E-03 0.366E-03 -.499E-03
-.768E+02 0.909E+00 -.415E+03 0.939E+02 -.157E+02 0.400E+03 -.171E+02 0.148E+02 0.147E+02 0.710E-03 0.467E-03 -.184E-02
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 -.464E-03 0.157E-02 0.170E-02
-.505E+02 -.411E+02 0.603E+02 0.650E+02 0.518E+02 -.714E+02 -.145E+02 -.106E+02 0.112E+02 0.337E-03 0.262E-03 -.192E-02
-.893E+02 0.381E+01 0.447E+03 0.111E+03 -.553E+01 -.447E+03 -.219E+02 0.165E+01 -.424E+00 0.217E-03 -.460E-04 -.232E-03
-.739E+02 0.778E+02 -.707E+03 0.944E+02 -.867E+02 0.724E+03 -.205E+02 0.888E+01 -.169E+02 0.597E-03 0.181E-03 -.928E-03
0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.223E+01 -.321E-03 0.718E-03 0.151E-02
0.410E+02 0.259E+02 -.143E+03 -.516E+02 -.302E+02 0.126E+03 0.109E+02 0.456E+01 0.168E+02 0.780E-03 0.232E-03 -.222E-02
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.403E+01 -.491E-03 0.302E-03 0.271E-03
0.599E+02 -.300E+00 -.403E+03 -.719E+02 0.378E+01 0.421E+03 0.119E+02 -.347E+01 -.176E+02 -.421E-04 0.256E-03 -.158E-02
-.356E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.945E+01 0.191E+02 -.132E+02 0.889E-03 0.870E-04 -.183E-02
-.408E+02 -.394E+02 0.345E+03 0.516E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.283E-04 0.177E-03 -.147E-02
-.122E+03 -.799E+02 -.908E+03 0.134E+03 0.870E+02 0.930E+03 -.121E+02 -.711E+01 -.215E+02 0.397E-03 -.380E-03 -.852E-04
0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.268E-04 -.167E-03 0.221E-02
0.523E+02 -.190E+02 -.120E+03 -.653E+02 0.327E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 0.164E-03 0.561E-05 -.199E-02
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.333E-03 -.419E-03 -.110E-03
-.128E+02 0.113E+03 -.344E+03 0.242E+01 -.128E+03 0.325E+03 0.104E+02 0.149E+02 0.187E+02 -.249E-03 -.197E-03 -.142E-02
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.275E-03 -.868E-03 0.161E-02
-.782E+02 -.451E+02 0.115E+03 0.963E+02 0.566E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.395E-03 -.236E-03 -.178E-02
-.326E+02 0.437E+02 0.345E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.338E-03 -.481E-04 -.410E-03
-.621E+02 -.105E+03 -.485E+03 0.708E+02 0.129E+03 0.480E+03 -.866E+01 -.241E+02 0.561E+01 -.483E-03 -.309E-03 -.865E-03
-.437E-01 0.700E+02 0.696E+03 0.461E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.508E-03 -.588E-03 0.679E-03
0.103E+02 0.630E+02 -.126E+03 -.146E+02 -.788E+02 0.112E+03 0.534E+01 0.154E+02 0.123E+02 -.103E-02 -.422E-03 -.150E-02
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 0.130E-03 -.345E-03 0.150E-02
-.471E+01 -.146E+03 -.323E+03 -.240E+01 0.168E+03 0.337E+03 0.708E+01 -.212E+02 -.138E+02 -.985E-04 -.785E-04 -.178E-02
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.820E-03 -.112E-03 -.117E-02
0.183E+02 0.217E+03 -.898E+03 -.244E+02 -.240E+03 0.914E+03 0.609E+01 0.229E+02 -.155E+02 0.161E-03 0.998E-05 -.364E-03
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.896E+01 0.154E-03 -.111E-03 -.117E-02
0.790E+02 0.122E+03 -.991E+03 -.918E+02 -.125E+03 0.102E+04 0.128E+02 0.244E+01 -.287E+02 0.730E-04 0.109E-03 0.491E-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 0.125E-03 -.108E-03 0.271E-02
0.441E+02 -.578E+02 -.112E+03 -.552E+02 0.700E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 0.118E-03 0.168E-03 -.204E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.152E-03 0.501E-03 -.590E-04
0.637E+01 0.487E+01 -.491E+03 -.711E+01 -.198E+02 0.480E+03 0.750E+00 0.150E+02 0.106E+02 -.325E-03 0.160E-03 -.130E-02
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.284E-03 0.159E-02 0.207E-02
-.610E+02 -.365E+02 0.805E+02 0.761E+02 0.485E+02 -.935E+02 -.151E+02 -.119E+02 0.129E+02 -.405E-03 0.245E-03 -.189E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.277E-03 0.497E-04 -.102E-02
-.103E+03 0.588E+02 -.647E+03 0.121E+03 -.669E+02 0.655E+03 -.178E+02 0.816E+01 -.805E+01 -.378E-03 0.265E-03 -.996E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.159E+00 0.151E+02 0.361E+01 0.630E-03 0.784E-03 0.220E-03
0.490E+02 0.630E+02 -.183E+03 -.632E+02 -.764E+02 0.167E+03 0.132E+02 0.136E+02 0.173E+02 -.680E-03 0.320E-03 -.158E-02
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 0.120E-03 0.356E-03 0.919E-03
0.258E+02 0.159E+02 -.390E+03 -.360E+02 -.945E+01 0.402E+03 0.102E+02 -.642E+01 -.122E+02 -.201E-03 0.258E-03 -.177E-02
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.870E-03 0.106E-03 -.122E-02
0.739E+02 -.116E+03 -.650E+03 -.929E+02 0.117E+03 0.631E+03 0.190E+02 -.162E+01 0.192E+02 0.483E-03 -.406E-04 -.831E-03
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 0.269E-04 0.337E-03 -.112E-02
0.271E+02 -.136E+03 -.837E+03 0.283E+01 0.121E+03 0.834E+03 -.300E+02 0.150E+02 0.375E+01 -.175E-03 0.100E-04 0.247E-03
0.702E+02 0.950E+02 -.913E+03 -.785E+02 -.984E+02 0.926E+03 0.840E+01 0.336E+01 -.133E+02 -.354E-03 -.107E-02 0.452E-03
0.494E+01 -.166E+02 -.503E+03 -.255E+02 0.421E+02 0.496E+03 0.206E+02 -.255E+02 0.730E+01 0.774E-03 -.409E-03 -.125E-02
-.854E+02 -.170E+03 -.943E+03 0.115E+03 0.164E+03 0.968E+03 -.298E+02 0.572E+01 -.247E+02 -.274E-04 0.276E-03 -.157E-03
-.110E+03 0.825E+01 -.922E+03 0.132E+03 0.230E+02 0.932E+03 -.222E+02 -.312E+02 -.102E+02 -.170E-03 -.439E-03 0.833E-03
0.768E+02 -.149E+03 -.683E+03 -.897E+02 0.170E+03 0.656E+03 0.129E+02 -.218E+02 0.272E+02 -.538E-03 0.259E-04 -.251E-03
-.109E+03 0.996E+02 -.916E+03 0.105E+03 -.134E+03 0.932E+03 0.458E+01 0.347E+02 -.158E+02 0.508E-03 -.115E-02 0.151E-02
0.159E+03 -.128E+03 -.853E+03 -.192E+03 0.144E+03 0.837E+03 0.327E+02 -.157E+02 0.162E+02 -.404E-03 -.424E-03 0.143E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.160E-03 -.704E-03 0.140E-03
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.772E-04 -.177E-03 0.159E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.217E-04 0.295E-04 0.306E-03
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.114E-03 0.274E-03 0.206E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.261E-04 -.361E-04 0.314E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.156E-03 -.164E-03 0.830E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.142E-03 0.456E-03 0.435E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.147E-03 0.262E-03 0.163E-03
-.295E+02 0.411E+02 -.295E+02 0.349E+02 -.444E+02 0.250E+02 -.537E+01 0.341E+01 0.449E+01 0.109E-03 -.606E-04 -.291E-03
0.459E+02 0.542E+02 -.946E+02 -.517E+02 -.588E+02 0.912E+02 0.579E+01 0.464E+01 0.338E+01 -.610E-04 0.622E-04 -.832E-04
0.503E+02 -.747E+02 -.148E+03 -.555E+02 0.811E+02 0.147E+03 0.519E+01 -.643E+01 0.329E+00 0.284E-04 0.521E-04 -.170E-04
-.259E+02 0.753E+02 -.160E+03 0.282E+02 -.831E+02 0.161E+03 -.235E+01 0.780E+01 -.370E+00 -.498E-04 0.537E-04 0.128E-03
0.233E+02 -.660E+01 -.197E+03 -.274E+02 0.425E+01 0.204E+03 0.409E+01 0.237E+01 -.661E+01 -.748E-04 -.630E-04 0.412E-04
-.769E+02 -.537E+02 -.157E+03 0.833E+02 0.591E+02 0.158E+03 -.628E+01 -.542E+01 -.732E+00 0.411E-03 0.155E-03 0.227E-03
-.110E+02 -.118E+02 -.196E+03 0.137E+02 0.116E+02 0.204E+03 -.270E+01 0.213E+00 -.786E+01 -.558E-04 -.787E-04 0.420E-03
0.440E+02 -.670E+02 -.207E+03 -.466E+02 0.711E+02 0.214E+03 0.254E+01 -.398E+01 -.708E+01 -.182E-03 0.163E-03 0.362E-03
-----------------------------------------------------------------------------------------------
-.949E+02 -.797E+02 0.500E+02 0.206E-12 0.142E-13 -.185E-11 0.950E+02 0.797E+02 -.499E+02 0.185E-02 -.221E-02 -.386E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.047058 0.012667 0.037489
3.58959 1.21708 7.20073 -0.061962 -0.050317 0.023667
2.94812 0.87270 14.27422 0.007154 -0.005850 -0.058820
0.92656 3.88259 3.51145 -0.026175 -0.003228 0.085022
0.85831 3.73111 10.84176 -0.226189 0.297381 -0.680157
3.37277 3.62283 5.36114 0.018016 0.010109 0.072271
3.32836 3.40452 12.57689 -0.056530 -0.030691 0.091762
1.20356 6.15965 8.95365 -0.045856 -0.162402 0.090206
3.64701 6.09212 7.18926 0.034705 0.017176 0.110832
3.06425 5.81994 14.36547 -0.081855 -0.107759 0.108595
1.05408 8.74028 3.43899 0.015615 0.000680 0.093786
0.80825 8.54511 10.86511 0.191444 0.017823 -0.044549
3.45220 8.50379 5.35799 -0.001878 -0.043224 0.092662
3.30613 8.20673 12.61632 0.067366 0.064826 -0.006016
6.03615 1.69686 9.06506 0.065869 -0.094877 -0.224322
8.42030 0.97298 7.22532 0.068353 0.001852 -0.003723
7.89125 1.21234 14.47314 0.037997 0.031658 0.004822
5.76205 3.60490 3.48479 0.012512 0.020937 0.080837
5.79472 4.14746 10.80471 -0.168479 0.896464 -0.310959
8.20043 3.39586 5.38124 0.034237 -0.000009 0.099652
8.11377 3.45134 12.56263 0.025139 0.027685 -0.009502
6.10805 6.62384 9.02796 -0.051126 -0.068665 0.110152
8.48264 5.90085 7.15209 -0.010587 0.030264 0.089912
7.92731 6.43288 15.32400 -0.001075 0.026235 -0.024246
5.83325 8.48218 3.46283 -0.000311 0.014300 0.087528
5.69748 9.02149 10.85720 0.310580 -0.656362 0.480585
8.29882 8.29484 5.30974 0.010590 -0.017469 0.126498
8.13154 8.34866 12.78046 0.052643 -0.048473 0.017058
9.39093 3.80059 15.24590 -0.053201 -0.010231 0.022988
5.26052 2.17914 15.30308 -0.004327 -0.012129 -0.036021
5.95453 4.81872 16.89627 -0.005459 0.054194 -0.005376
0.64439 0.17696 2.42622 -0.011190 -0.009283 -0.033174
0.74100 0.30869 10.27768 -0.129675 0.036185 -0.136096
2.88448 2.37469 6.29324 -0.005037 0.040791 -0.020464
2.96170 1.83112 12.93802 0.036186 -0.051182 0.054164
1.45151 2.64674 2.52576 0.006162 0.007666 -0.041979
1.46876 2.72366 9.72716 -0.028715 -0.084432 -0.053785
4.02164 4.79926 6.28100 0.009014 -0.110385 -0.059782
3.42484 4.29940 13.93703 -0.007473 0.027106 -0.005277
4.47974 3.03892 4.31776 0.055753 -0.021784 -0.050939
4.31661 3.68215 11.26569 -0.446316 -0.669920 1.234967
2.11706 4.27240 4.55941 -0.071245 0.018471 -0.054618
1.87649 3.95468 12.04757 -0.001702 0.001567 -0.016861
2.55190 0.71329 8.35220 0.040170 0.001543 -0.027866
1.45864 0.71703 14.92217 0.010616 0.011695 -0.018975
0.08341 1.43866 7.87971 -0.018522 0.029921 -0.041589
8.73270 2.26753 15.42490 -0.022796 0.030985 -0.012787
0.44175 5.09899 2.57529 0.004625 -0.002351 -0.019394
0.63773 5.16482 10.10864 -0.230933 0.113857 -0.328599
2.95125 7.26048 6.28911 -0.024407 0.083717 -0.068432
3.59592 6.70185 13.10193 0.055733 0.006602 -0.092274
1.56248 7.45987 2.50371 0.002051 -0.012586 -0.034079
1.35048 7.61258 9.66019 -0.017705 0.099959 0.105445
4.05657 9.69745 6.29069 0.017189 -0.062029 -0.042824
3.63656 9.20219 13.86401 -0.019642 0.020646 0.030784
4.59099 7.91576 4.35308 0.061878 0.008117 -0.044252
4.23281 8.50859 11.33557 0.368024 0.253128 -0.464420
2.22236 9.13945 4.50719 -0.068863 0.020741 -0.056411
1.76204 8.47836 12.18386 -0.086376 0.015498 -0.068705
2.64685 5.65476 8.40204 0.019497 0.022571 -0.050938
0.22681 6.28753 7.66557 0.012148 0.047984 -0.046528
9.03544 5.30079 15.89067 0.028567 -0.021501 -0.019117
5.38392 9.65427 2.45359 0.028723 -0.019181 -0.028663
5.55520 0.81078 10.34841 0.082324 -0.037379 0.241098
7.91224 1.92803 6.01403 -0.023899 0.062764 -0.027816
7.60066 1.96874 13.04130 -0.015535 -0.036905 0.019384
6.28554 2.33641 2.54176 -0.006986 -0.005824 -0.033874
6.36658 3.19261 9.61539 0.058809 -0.046655 0.204327
8.51294 4.36385 6.64820 -0.006618 -0.108309 -0.089543
8.92556 4.19509 13.73437 -0.008433 0.019102 -0.035541
9.44878 3.23774 4.36018 0.094129 -0.016999 -0.078674
9.16950 3.21020 11.41731 1.064448 -0.315292 -1.696559
6.92645 3.97821 4.56292 -0.072422 0.021468 -0.052239
6.82909 4.26423 12.05624 -0.022798 0.006497 -0.003358
7.34095 0.97883 8.43504 -0.101486 0.033080 0.068133
6.47913 1.02926 15.30446 0.006920 -0.037571 -0.033297
4.89956 1.84076 7.92183 0.039355 0.016915 0.054800
3.81068 1.47955 15.53281 -0.012606 -0.034202 -0.005687
5.34721 4.79373 2.48188 0.013992 0.008936 -0.047256
5.67529 5.67096 10.26805 -0.196092 0.021356 -0.317678
7.99725 6.80777 5.89551 -0.019041 0.076071 -0.069528
8.02239 7.01284 13.76208 0.012543 0.020748 0.005393
6.32564 7.19929 2.52386 0.009381 0.001725 -0.030963
6.26555 8.12359 9.63228 -0.017209 0.116357 -0.056567
8.61515 9.23336 6.60173 0.006457 -0.072736 -0.059606
8.57815 9.54177 13.93484 0.011798 0.065944 -0.023190
9.54610 8.16156 4.28925 0.094464 -0.005341 -0.074207
9.07397 8.10290 11.39116 -1.008057 0.251852 2.086196
7.02883 8.89158 4.49465 -0.085912 0.052918 -0.076958
6.69974 8.85045 12.16780 0.014645 0.020827 0.026909
7.51065 6.08997 8.43386 -0.002100 -0.015544 -0.027337
6.50059 5.68106 15.59218 0.017031 -0.036364 0.032639
5.01577 6.66898 7.83504 -0.034518 0.014814 -0.081881
3.91494 5.99565 15.73535 -0.000039 0.086444 -0.011737
5.41000 3.36282 16.38259 0.053112 -0.021686 -0.003628
5.26616 2.71057 13.73635 0.013030 -0.010362 -0.000705
8.15125 7.65618 16.39938 0.012209 -0.010358 -0.010942
1.17441 3.59266 15.75054 0.009722 0.023871 0.008615
1.52201 6.32359 14.58142 -0.006152 -0.011863 -0.014176
7.21115 4.41292 17.89424 0.155731 -0.073500 0.062525
4.91123 5.60397 17.92567 0.047810 -0.035142 -0.065201
0.95210 1.12076 2.52247 -0.001006 -0.003403 0.005043
1.89314 2.93082 1.70904 0.006699 -0.012148 0.018345
0.88183 5.99330 2.57623 -0.000652 -0.007592 0.010407
1.99364 7.70856 1.66965 0.000965 -0.009829 0.033834
5.71907 0.84666 2.54068 0.000915 -0.013249 -0.012717
6.66177 2.60193 1.68657 0.001405 -0.006303 0.023361
5.72170 5.71592 2.54705 0.005257 -0.006700 0.007755
6.71525 7.45201 1.67072 0.007459 -0.012694 0.030303
5.95657 2.26581 13.19361 0.014489 0.041209 -0.002256
0.77876 0.16059 14.49440 -0.014490 -0.005702 -0.011930
7.52860 8.40017 16.33417 0.034136 0.020093 0.028216
1.43555 2.64970 15.78113 0.034533 -0.024770 0.007103
1.05223 6.02264 15.38370 -0.017633 0.024366 -0.042374
7.92658 5.06488 17.96531 0.101333 -0.034904 -0.009614
5.24894 5.56574 18.83547 0.026888 -0.040361 0.057005
3.59647 6.45997 16.52073 -0.054195 0.055643 0.066479
-----------------------------------------------------------------------------------
total drift: 0.032261 -0.028595 0.071897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5171521723 eV
energy without entropy= -846.6659245796 energy(sigma->0) = -846.56674297
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.109
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 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.511 2.139
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.161
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.458 2.010
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.504 2.086
27 0.617 0.981 0.519 2.116
28 0.597 0.882 0.424 1.904
29 0.622 0.952 0.471 2.046
30 0.624 0.970 0.491 2.085
31 0.618 0.941 0.465 2.024
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 2.972 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.998 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.995 0.006 4.240
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.006 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.962 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.987 0.010 4.237
95 1.228 3.001 0.004 4.234
96 1.247 2.976 0.011 4.233
97 1.244 2.953 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.244 2.959 0.010 4.214
100 1.244 2.956 0.011 4.211
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 0.155
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 108.14 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1070.272
User time (sec): 862.282
System time (sec): 207.990
Elapsed time (sec): 1070.940
Maximum memory used (kb): 944520.
Average memory used (kb): N/A
Minor page faults: 352458
Major page faults: 0
Voluntary context switches: 25193