./iterations/neb0_image08_iter31_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 05:53:06
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 0.305 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 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 0.343 0.351 0.537- 39 1.64 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 0.319 0.598 0.616- 94 1.61 39 1.63 99 1.64 51 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
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 68 1.63 74 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 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.657 0.653- 97 1.63 92 1.63 82 1.66 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 1.67
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.543 0.221 0.653- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.606 0.496 0.720- 95 1.65 101 1.66 92 1.67 100 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.305 0.190 0.553- 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 0.356 0.442 0.596- 10 1.63 7 1.64
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 0.407 0.515- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 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 0.231 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 0.376 0.689 0.562- 14 1.62 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.542 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 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.102 0.652- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 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 0.826 0.718 0.587- 28 1.66 24 1.66
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 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.67
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.666 0.580 0.663- 24 1.63 31 1.67
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.617 0.675- 117 0.96 10 1.61
95 0.554 0.345 0.698- 30 1.62 31 1.65
96 0.543 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.672- 113 0.98 29 1.63
99 0.159 0.649 0.623- 114 0.98 10 1.64
100 0.734 0.451 0.764- 115 0.97 31 1.67
101 0.506 0.581 0.766- 116 0.96 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 0.613 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.617 0.657- 99 0.98
115 0.809 0.516 0.768- 100 0.97
116 0.535 0.574 0.805- 101 0.96
117 0.370 0.671 0.707- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304645600 0.089599060 0.609541750
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342772210 0.351224310 0.537482630
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318841180 0.598248930 0.615820640
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340635890 0.841239480 0.538662250
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811546720 0.122480890 0.617037430
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.833001950 0.353735880 0.536199890
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812544990 0.657066690 0.652923130
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835669150 0.855394280 0.545373750
0.964379860 0.388602480 0.650591320
0.542807160 0.220601040 0.652584040
0.606207890 0.496374070 0.720312090
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305258480 0.189671320 0.553085500
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355522660 0.442267850 0.596251230
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193181840 0.406653630 0.514532870
0.261885800 0.073200270 0.356510000
0.151264630 0.073895740 0.636984880
0.008559350 0.147641230 0.336342060
0.895787240 0.231499700 0.658068210
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.376025070 0.688866660 0.561618280
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372857600 0.944130720 0.591814820
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181652730 0.866427960 0.519667650
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926287810 0.542261190 0.678016560
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782070190 0.200447710 0.555985510
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916410480 0.429716130 0.586178980
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700964740 0.437137130 0.514702830
0.753356380 0.100451130 0.360046030
0.666383580 0.101891940 0.652125780
0.502812360 0.188906410 0.338139770
0.394884380 0.148642880 0.663038140
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825976650 0.717938380 0.586959530
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.884962040 0.978683620 0.593691720
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688433390 0.908241320 0.519486800
0.770772090 0.624976230 0.359995680
0.665621240 0.579914060 0.663206120
0.514737690 0.684396840 0.334435130
0.401092810 0.617009300 0.674951100
0.553579080 0.344567910 0.698183740
0.543111460 0.274913700 0.586094590
0.830735550 0.781155050 0.699186270
0.121051030 0.365613820 0.672396990
0.159292780 0.649407320 0.623316860
0.734146420 0.451421560 0.764050390
0.505967910 0.581386540 0.765585590
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
0.613404800 0.230702460 0.562384940
0.081321620 0.016794110 0.618641390
0.769667730 0.858923840 0.695292610
0.146967110 0.268342970 0.673429100
0.109643160 0.616541480 0.656879410
0.809363620 0.516009020 0.767660240
0.534554150 0.573680800 0.804761200
0.369621080 0.671477010 0.706736380
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
0.30464560 0.08959906 0.60954175
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34277221 0.35122431 0.53748263
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31884118 0.59824893 0.61582064
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34063589 0.84123948 0.53866225
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81154672 0.12248089 0.61703743
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83300195 0.35373588 0.53619989
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81254499 0.65706669 0.65292313
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83566915 0.85539428 0.54537375
0.96437986 0.38860248 0.65059132
0.54280716 0.22060104 0.65258404
0.60620789 0.49637407 0.72031209
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30525848 0.18967132 0.55308550
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35552266 0.44226785 0.59625123
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19318184 0.40665363 0.51453287
0.26188580 0.07320027 0.35651000
0.15126463 0.07389574 0.63698488
0.00855935 0.14764123 0.33634206
0.89578724 0.23149970 0.65806821
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37602507 0.68886666 0.56161828
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37285760 0.94413072 0.59181482
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18165273 0.86642796 0.51966765
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92628781 0.54226119 0.67801656
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78207019 0.20044771 0.55598551
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91641048 0.42971613 0.58617898
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70096474 0.43713713 0.51470283
0.75335638 0.10045113 0.36004603
0.66638358 0.10189194 0.65212578
0.50281236 0.18890641 0.33813977
0.39488438 0.14864288 0.66303814
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82597665 0.71793838 0.58695953
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88496204 0.97868362 0.59369172
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68843339 0.90824132 0.51948680
0.77077209 0.62497623 0.35999568
0.66562124 0.57991406 0.66320612
0.51473769 0.68439684 0.33443513
0.40109281 0.61700930 0.67495110
0.55357908 0.34456791 0.69818374
0.54311146 0.27491370 0.58609459
0.83073555 0.78115505 0.69918627
0.12105103 0.36561382 0.67239699
0.15929278 0.64940732 0.62331686
0.73414642 0.45142156 0.76405039
0.50596791 0.58138654 0.76558559
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
0.61340480 0.23070246 0.56238494
0.08132162 0.01679411 0.61864139
0.76966773 0.85892384 0.69529261
0.14696711 0.26834297 0.67342910
0.10964316 0.61654148 0.65687941
0.80936362 0.51600902 0.76766024
0.53455415 0.57368080 0.80476120
0.36962108 0.67147701 0.70673638
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96856421 0.87308191 14.28014907
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.34008210 3.42244207 12.59197106
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10689049 5.82952901 14.42724889
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31926512 8.19730669 12.61960682
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90797093 1.19349299 14.45575546
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11703756 3.44691561 12.56191944
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91769840 6.40266809 15.29647415
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14302761 8.33523559 12.77684170
9.39722596 3.78666692 15.24184526
5.28928667 2.14960713 15.28853006
5.90708367 4.83682778 16.87524114
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97453631 1.84821804 12.95751011
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46432657 4.30959946 13.96878302
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88242567 3.96256310 12.05431143
2.55189904 0.71328685 8.35220220
1.47397096 0.72006374 14.92307793
0.08340505 1.43866339 7.87971415
8.72883752 2.25580716 15.41701144
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66410861 6.71253717 13.15741335
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63324377 9.19991186 13.86484822
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77008233 8.44275130 12.17460741
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02604483 5.28396656 15.88435500
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62074219 1.95322663 13.02545061
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92979697 4.18729148 13.73281357
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83042474 4.25960408 12.05829320
7.34094564 0.97882796 8.43504318
6.49345485 0.99286767 15.27779409
4.89956454 1.84076451 7.92183033
3.84787976 1.44842379 15.53344537
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04858079 6.99582132 13.75110004
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62335331 9.53660637 13.90881963
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70831525 8.85019406 12.17037051
7.51064989 6.08996838 8.43386359
6.48602636 5.65086817 15.53738075
5.01576877 6.66898182 7.83503921
3.90837669 6.01233606 15.81253839
5.39425170 3.35757998 16.35682524
5.29225186 2.67884707 13.73083650
8.09495303 7.61182478 16.38031219
1.17955997 3.56265806 15.75270151
1.55219982 6.32803274 14.60286793
7.15375764 4.39879614 17.89992804
4.93031322 5.66521649 17.93589422
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
5.97721266 2.24803860 13.17537441
0.79242389 0.16364718 14.49333252
7.49988865 8.36962875 16.28909277
1.43209455 2.61481977 15.77688146
1.06839804 6.00777747 15.38916062
7.88669811 5.02815701 17.98449845
5.20886669 5.59012929 18.85368787
3.60170608 6.54308686 16.55719375
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.4236281E+04 (-0.2386245E+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 = 46081.12379767
-Hartree energ DENC = -76188.14802485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92308273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00420033
eigenvalues EBANDS = -1929.68187976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.28109252 eV
energy without entropy = 4236.27689219 energy(sigma->0) = 4236.27969241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664508E+04 (-0.4565481E+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 = 46081.12379767
-Hartree energ DENC = -76188.14802485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92308273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01017908
eigenvalues EBANDS = -6594.19574126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.22679023 eV
energy without entropy = -428.23696931 energy(sigma->0) = -428.23018325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146398E+03 (-0.5124321E+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 = 46081.12379767
-Hartree energ DENC = -76188.14802485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92308273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10452465
eigenvalues EBANDS = -7108.92986294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.86656634 eV
energy without entropy = -942.97109099 energy(sigma->0) = -942.90140789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226322E+02 (-0.1221774E+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 = 46081.12379767
-Hartree energ DENC = -76188.14802485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92308273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11262044
eigenvalues EBANDS = -7121.20118013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.12978774 eV
energy without entropy = -955.24240818 energy(sigma->0) = -955.16732789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4026259E+00 (-0.4020828E+00)
number of electron 560.0000487 magnetization
augmentation part 51.8942148 magnetization
Broyden mixing:
rms(total) = 0.81205E+01 rms(broyden)= 0.81149E+01
rms(prec ) = 0.84331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -76188.14802485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92308273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11084590
eigenvalues EBANDS = -7121.60203150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53241365 eV
energy without entropy = -955.64325955 energy(sigma->0) = -955.56936228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1080652E+03 (-0.4710850E+02)
number of electron 560.0000407 magnetization
augmentation part 42.2548330 magnetization
Broyden mixing:
rms(total) = 0.37613E+01 rms(broyden)= 0.37590E+01
rms(prec ) = 0.37951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
1.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -77514.90337145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77419577
PAW double counting = 45869.61231823 -45472.98296442
entropy T*S EENTRO = 0.09850057
eigenvalues EBANDS = -5746.90690124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.46725387 eV
energy without entropy = -847.56575444 energy(sigma->0) = -847.50008739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5808712E+00 (-0.1473360E+01)
number of electron 560.0000406 magnetization
augmentation part 41.5684473 magnetization
Broyden mixing:
rms(total) = 0.14743E+01 rms(broyden)= 0.14740E+01
rms(prec ) = 0.15034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
1.2622 1.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -77734.66408990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90631300
PAW double counting = 65431.40160855 -65034.45922809
entropy T*S EENTRO = 0.09568305
eigenvalues EBANDS = -5538.00763793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88638266 eV
energy without entropy = -846.98206571 energy(sigma->0) = -846.91827701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3385616E+00 (-0.1286526E+00)
number of electron 560.0000407 magnetization
augmentation part 41.7525180 magnetization
Broyden mixing:
rms(total) = 0.60403E+00 rms(broyden)= 0.60391E+00
rms(prec ) = 0.62421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
1.0746 1.0746 2.3689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -77841.19506996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98310426
PAW double counting = 75775.35987968 -75378.43023355
entropy T*S EENTRO = 0.08154603
eigenvalues EBANDS = -5435.18801623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54782111 eV
energy without entropy = -846.62936714 energy(sigma->0) = -846.57500312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.8768393E-01 (-0.6249513E-01)
number of electron 560.0000408 magnetization
augmentation part 41.7423969 magnetization
Broyden mixing:
rms(total) = 0.13084E+00 rms(broyden)= 0.13058E+00
rms(prec ) = 0.14584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.5324 1.1279 1.1279 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -77963.20752457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.00654402
PAW double counting = 82815.75388627 -82419.29126273
entropy T*S EENTRO = 0.07188266
eigenvalues EBANDS = -5317.63463147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46013718 eV
energy without entropy = -846.53201983 energy(sigma->0) = -846.48409806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2590938E-01 (-0.1629865E-01)
number of electron 560.0000408 magnetization
augmentation part 41.6936710 magnetization
Broyden mixing:
rms(total) = 0.12794E+00 rms(broyden)= 0.12776E+00
rms(prec ) = 0.14116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.5297 1.1344 1.1344 0.6874 0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -77996.80264402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19875868
PAW double counting = 83381.42359195 -82985.06377781
entropy T*S EENTRO = 0.10612241
eigenvalues EBANDS = -5285.13724766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43422779 eV
energy without entropy = -846.54035021 energy(sigma->0) = -846.46960193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1171370E-01 (-0.6104589E-02)
number of electron 560.0000408 magnetization
augmentation part 41.6835475 magnetization
Broyden mixing:
rms(total) = 0.10474E+00 rms(broyden)= 0.10458E+00
rms(prec ) = 0.11745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
2.5625 1.2426 1.1129 0.7979 0.7979 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78000.41101397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24643155
PAW double counting = 83265.71264181 -82869.33618076
entropy T*S EENTRO = 0.11559984
eigenvalues EBANDS = -5281.59096122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42251409 eV
energy without entropy = -846.53811393 energy(sigma->0) = -846.46104737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) :-0.3180413E-02 (-0.1692048E-01)
number of electron 560.0000406 magnetization
augmentation part 41.6833661 magnetization
Broyden mixing:
rms(total) = 0.10585E+00 rms(broyden)= 0.10526E+00
rms(prec ) = 0.12658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.5610 1.6566 1.0076 0.9193 0.6322 0.6322 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78014.51892933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42028027
PAW double counting = 82996.59239166 -82600.15836205
entropy T*S EENTRO = 0.12997010
eigenvalues EBANDS = -5267.73201381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42569450 eV
energy without entropy = -846.55566460 energy(sigma->0) = -846.46901787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.1607994E-01 (-0.4970292E-02)
number of electron 560.0000406 magnetization
augmentation part 41.6752127 magnetization
Broyden mixing:
rms(total) = 0.66375E-01 rms(broyden)= 0.65820E-01
rms(prec ) = 0.79162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0116
2.5692 1.7912 0.9587 0.8930 0.6028 0.6028 0.4347 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78027.84744832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56828770
PAW double counting = 82689.97779815 -82293.51043078
entropy T*S EENTRO = 0.13356363
eigenvalues EBANDS = -5254.57235361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40961457 eV
energy without entropy = -846.54317820 energy(sigma->0) = -846.45413578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.4138681E-02 (-0.2798678E-02)
number of electron 560.0000407 magnetization
augmentation part 41.6728636 magnetization
Broyden mixing:
rms(total) = 0.39166E-01 rms(broyden)= 0.38745E-01
rms(prec ) = 0.50805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.5757 2.1634 1.0032 1.0032 0.6931 0.6165 0.6165 0.2553 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78031.91512216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60752539
PAW double counting = 82586.03709563 -82189.54552078
entropy T*S EENTRO = 0.13124683
eigenvalues EBANDS = -5250.56166946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40547589 eV
energy without entropy = -846.53672272 energy(sigma->0) = -846.44922483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.2052379E-02 (-0.1008941E-02)
number of electron 560.0000406 magnetization
augmentation part 41.6730877 magnetization
Broyden mixing:
rms(total) = 0.26175E-01 rms(broyden)= 0.25966E-01
rms(prec ) = 0.36108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
2.5625 2.4545 1.0580 1.0580 0.8489 0.6950 0.6950 0.4070 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78043.23794925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66609025
PAW double counting = 82415.39736813 -82018.86839351
entropy T*S EENTRO = 0.13525680
eigenvalues EBANDS = -5239.33676459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40342351 eV
energy without entropy = -846.53868030 energy(sigma->0) = -846.44850911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1255818E-02 (-0.4331836E-03)
number of electron 560.0000407 magnetization
augmentation part 41.6766493 magnetization
Broyden mixing:
rms(total) = 0.21252E-01 rms(broyden)= 0.21181E-01
rms(prec ) = 0.29433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
2.6011 2.6011 1.0849 1.0849 0.9153 0.9153 0.5800 0.5800 0.5770 0.2458
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78052.49486514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69192025
PAW double counting = 82314.68530762 -81918.12424487
entropy T*S EENTRO = 0.13590469
eigenvalues EBANDS = -5230.13715890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40216769 eV
energy without entropy = -846.53807238 energy(sigma->0) = -846.44746925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.7408170E-03 (-0.3454898E-03)
number of electron 560.0000407 magnetization
augmentation part 41.6770950 magnetization
Broyden mixing:
rms(total) = 0.15093E-01 rms(broyden)= 0.15033E-01
rms(prec ) = 0.21173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
2.7904 2.6060 1.1577 1.1577 1.0456 1.0456 0.6087 0.6087 0.5684 0.4539
0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78063.22557984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73417538
PAW double counting = 82285.82396028 -81889.25140254
entropy T*S EENTRO = 0.13786702
eigenvalues EBANDS = -5219.46289746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40290850 eV
energy without entropy = -846.54077552 energy(sigma->0) = -846.44886418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1699233E-02 (-0.2085249E-03)
number of electron 560.0000407 magnetization
augmentation part 41.6771756 magnetization
Broyden mixing:
rms(total) = 0.11957E-01 rms(broyden)= 0.11942E-01
rms(prec ) = 0.17008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
3.1763 2.5607 1.5513 1.1179 1.1179 1.1121 0.8677 0.6446 0.6446 0.4825
0.4825 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78071.69384616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76723732
PAW double counting = 82284.06127842 -81887.48268930
entropy T*S EENTRO = 0.13894680
eigenvalues EBANDS = -5211.03650349
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40460774 eV
energy without entropy = -846.54355454 energy(sigma->0) = -846.45092334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3641082E-02 (-0.1263841E-03)
number of electron 560.0000406 magnetization
augmentation part 41.6773299 magnetization
Broyden mixing:
rms(total) = 0.68438E-02 rms(broyden)= 0.67564E-02
rms(prec ) = 0.95656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
3.8255 2.5420 2.0816 1.1746 1.1746 1.0840 0.9420 0.6824 0.6824 0.5868
0.5868 0.4657 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78081.36353403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79564684
PAW double counting = 82310.61394144 -81914.03004754
entropy T*S EENTRO = 0.14077689
eigenvalues EBANDS = -5201.40600108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40824882 eV
energy without entropy = -846.54902571 energy(sigma->0) = -846.45517445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3293683E-02 (-0.9589014E-04)
number of electron 560.0000407 magnetization
augmentation part 41.6773018 magnetization
Broyden mixing:
rms(total) = 0.63607E-02 rms(broyden)= 0.63432E-02
rms(prec ) = 0.78584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
4.2781 2.5507 2.3053 1.2378 1.2378 1.0210 1.0210 0.7939 0.7939 0.6063
0.6063 0.4743 0.4743 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78087.35361845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81151939
PAW double counting = 82335.63905217 -81939.05642974
entropy T*S EENTRO = 0.14091014
eigenvalues EBANDS = -5195.43394468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41154250 eV
energy without entropy = -846.55245264 energy(sigma->0) = -846.45851255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1621671E-02 (-0.2209154E-04)
number of electron 560.0000407 magnetization
augmentation part 41.6767503 magnetization
Broyden mixing:
rms(total) = 0.41641E-02 rms(broyden)= 0.41553E-02
rms(prec ) = 0.53603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
4.6319 2.5897 2.3762 1.3626 1.3626 1.0071 1.0071 0.9189 0.9189 0.6418
0.6418 0.5866 0.5469 0.4748 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78089.91044644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81621255
PAW double counting = 82349.45188191 -81952.87170204
entropy T*S EENTRO = 0.14121030
eigenvalues EBANDS = -5192.88128911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41316417 eV
energy without entropy = -846.55437447 energy(sigma->0) = -846.46023427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1333238E-02 (-0.1031969E-04)
number of electron 560.0000407 magnetization
augmentation part 41.6764453 magnetization
Broyden mixing:
rms(total) = 0.17393E-02 rms(broyden)= 0.17230E-02
rms(prec ) = 0.23913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
5.7432 2.7486 2.5273 1.4724 1.4724 1.0252 1.0252 1.0744 1.0744 0.7180
0.7180 0.6398 0.6398 0.4897 0.4897 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78091.55845981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81717501
PAW double counting = 82355.83197128 -81959.25352656
entropy T*S EENTRO = 0.14098220
eigenvalues EBANDS = -5191.23360818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41449741 eV
energy without entropy = -846.55547961 energy(sigma->0) = -846.46149148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.8725745E-03 (-0.5685928E-05)
number of electron 560.0000407 magnetization
augmentation part 41.6764000 magnetization
Broyden mixing:
rms(total) = 0.14184E-02 rms(broyden)= 0.14134E-02
rms(prec ) = 0.17216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
6.3337 2.8710 2.4648 1.4646 1.3481 1.3481 1.2195 1.0575 1.0575 0.9679
0.6967 0.6967 0.6287 0.6287 0.4870 0.4870 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78092.91835006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81776277
PAW double counting = 82360.66614003 -81964.08852468
entropy T*S EENTRO = 0.14100130
eigenvalues EBANDS = -5189.87436800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41536999 eV
energy without entropy = -846.55637129 energy(sigma->0) = -846.46237042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.3264191E-03 (-0.2351830E-05)
number of electron 560.0000407 magnetization
augmentation part 41.6763192 magnetization
Broyden mixing:
rms(total) = 0.19795E-02 rms(broyden)= 0.19729E-02
rms(prec ) = 0.23706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
6.7907 2.9724 2.4696 1.9190 1.9190 1.1080 1.1080 1.0907 1.0907 0.8222
0.8222 0.6322 0.6322 0.7025 0.7025 0.4916 0.4916 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78093.26390955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81773436
PAW double counting = 82358.24715086 -81961.66994302
entropy T*S EENTRO = 0.14092768
eigenvalues EBANDS = -5189.52862540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41569641 eV
energy without entropy = -846.55662409 energy(sigma->0) = -846.46267230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2281133E-03 (-0.3644416E-05)
number of electron 560.0000406 magnetization
augmentation part 41.6763413 magnetization
Broyden mixing:
rms(total) = 0.20313E-02 rms(broyden)= 0.20169E-02
rms(prec ) = 0.23492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
7.3080 3.0699 2.4352 2.4352 1.3562 1.3562 1.0919 1.0919 0.9425 0.9273
0.9273 0.7376 0.7376 0.6389 0.6389 0.2457 0.2457 0.4863 0.4863 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78093.53030768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81717957
PAW double counting = 82356.85417265 -81960.27684049
entropy T*S EENTRO = 0.14115368
eigenvalues EBANDS = -5189.26225092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41592452 eV
energy without entropy = -846.55707820 energy(sigma->0) = -846.46297575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7930433E-04 (-0.1048155E-05)
number of electron 560.0000406 magnetization
augmentation part 41.6763540 magnetization
Broyden mixing:
rms(total) = 0.12052E-02 rms(broyden)= 0.12034E-02
rms(prec ) = 0.13910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
7.2741 3.1263 2.4516 2.4516 1.4125 1.4125 1.1556 1.1556 1.0313 1.0313
0.9229 0.8515 0.8515 0.6330 0.6330 0.2457 0.2457 0.6096 0.6096 0.4878
0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78093.57858700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81699383
PAW double counting = 82355.63131717 -81959.05382515
entropy T*S EENTRO = 0.14103003
eigenvalues EBANDS = -5189.21390136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41600382 eV
energy without entropy = -846.55703385 energy(sigma->0) = -846.46301383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4361242E-04 (-0.1335273E-05)
number of electron 560.0000407 magnetization
augmentation part 41.6763452 magnetization
Broyden mixing:
rms(total) = 0.58486E-03 rms(broyden)= 0.57580E-03
rms(prec ) = 0.65448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
7.6274 3.5216 2.5605 2.3441 2.3441 1.2308 1.2308 1.1170 1.1170 1.0895
0.8860 0.8860 0.7894 0.7894 0.2457 0.2457 0.6347 0.6347 0.6398 0.6398
0.4892 0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78093.54085497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81728189
PAW double counting = 82355.65694845 -81959.07933645
entropy T*S EENTRO = 0.14086949
eigenvalues EBANDS = -5189.25192450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41604744 eV
energy without entropy = -846.55691693 energy(sigma->0) = -846.46300393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.3929352E-04 (-0.4931140E-06)
number of electron 560.0000407 magnetization
augmentation part 41.6763262 magnetization
Broyden mixing:
rms(total) = 0.70817E-03 rms(broyden)= 0.70397E-03
rms(prec ) = 0.81770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
7.8478 3.7972 2.7359 2.3881 2.3881 1.1663 1.1663 1.2371 0.9188 0.9188
1.0816 1.0816 0.2457 0.2457 0.8852 0.7807 0.7807 0.6359 0.6359 0.7188
0.4888 0.4888 0.5960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78093.57196429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81760822
PAW double counting = 82355.96993996 -81959.39238332
entropy T*S EENTRO = 0.14079433
eigenvalues EBANDS = -5189.22105028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41608673 eV
energy without entropy = -846.55688106 energy(sigma->0) = -846.46301817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8082701E-05 (-0.2046710E-06)
number of electron 560.0000407 magnetization
augmentation part 41.6763262 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46081.12379767
-Hartree energ DENC = -78093.58109052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81759197
PAW double counting = 82355.70243527 -81959.12478236
entropy T*S EENTRO = 0.14080861
eigenvalues EBANDS = -5189.21202644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41609481 eV
energy without entropy = -846.55690342 energy(sigma->0) = -846.46303102
--------------------------------------------------------------------------------------------------------
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 -90.0906 2 -90.1051 3 -90.1154 4 -89.8966 5 -89.9700
6 -90.0897 7 -90.2819 8 -90.0276 9 -90.0559 10 -89.6692
11 -89.8965 12 -90.2193 13 -90.0877 14 -90.0370 15 -90.2282
16 -90.0608 17 -91.0050 18 -89.9004 19 -90.2076 20 -90.0524
21 -90.2552 22 -90.0193 23 -89.9797 24 -90.4799 25 -89.9014
26 -90.3659 27 -90.0637 28 -91.0872 29 -90.6421 30 -90.4314
31 -90.3220 32 -75.4480 33 -76.0927 34 -75.9760 35 -76.0001
36 -76.4455 37 -75.9369 38 -75.9692 39 -75.5769 40 -75.9652
41 -76.1516 42 -75.9864 43 -75.6883 44 -75.9670 45 -76.2141
46 -75.9376 47 -76.4887 48 -75.4305 49 -75.9264 50 -75.9303
51 -75.7926 52 -76.4332 53 -76.0337 54 -75.9884 55 -76.1030
56 -75.9723 57 -76.1355 58 -75.9827 59 -76.1559 60 -75.9240
61 -75.8839 62 -76.3412 63 -75.4364 64 -76.2825 65 -75.9312
66 -76.7102 67 -76.4776 68 -76.2153 69 -75.9246 70 -76.4018
71 -75.9809 72 -76.2022 73 -75.9757 74 -76.3467 75 -76.0144
76 -76.5834 77 -76.0658 78 -76.1918 79 -75.4343 80 -75.8983
81 -75.9092 82 -76.4131 83 -76.4830 84 -76.0064 85 -75.9590
86 -76.7381 87 -75.9904 88 -76.3303 89 -75.9874 90 -76.2438
91 -75.9407 92 -75.9507 93 -75.9625 94 -76.0413 95 -76.2200
96 -76.2730 97 -76.1497 98 -76.1729 99 -75.6563 100 -75.7311
101 -76.0937 102 -38.9295 103 -40.6774 104 -38.9428 105 -40.6578
106 -38.9114 107 -40.7029 108 -38.9297 109 -40.7103 110 -40.2746
111 -40.1812 112 -40.4890 113 -40.0232 114 -39.7886 115 -40.0636
116 -40.4496 117 -40.2712
E-fermi : -2.2796 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2191 2.00000
2 -21.6770 2.00000
3 -21.6454 2.00000
4 -21.5223 2.00000
5 -21.4940 2.00000
6 -21.3815 2.00000
7 -21.3687 2.00000
8 -21.3238 2.00000
9 -21.2925 2.00000
10 -21.2693 2.00000
11 -21.2579 2.00000
12 -21.2375 2.00000
13 -21.1868 2.00000
14 -21.0852 2.00000
15 -21.0672 2.00000
16 -20.9592 2.00000
17 -20.9125 2.00000
18 -20.9028 2.00000
19 -20.8631 2.00000
20 -20.8130 2.00000
21 -20.7580 2.00000
22 -20.7476 2.00000
23 -20.7262 2.00000
24 -20.6946 2.00000
25 -20.6141 2.00000
26 -20.5408 2.00000
27 -20.4481 2.00000
28 -20.4141 2.00000
29 -20.3502 2.00000
30 -20.3223 2.00000
31 -20.2846 2.00000
32 -20.2613 2.00000
33 -20.2570 2.00000
34 -20.1994 2.00000
35 -20.1798 2.00000
36 -20.1034 2.00000
37 -20.0931 2.00000
38 -20.0846 2.00000
39 -20.0372 2.00000
40 -20.0305 2.00000
41 -20.0254 2.00000
42 -19.9722 2.00000
43 -19.9307 2.00000
44 -19.8908 2.00000
45 -19.8748 2.00000
46 -19.8255 2.00000
47 -19.8042 2.00000
48 -19.7914 2.00000
49 -19.7660 2.00000
50 -19.7420 2.00000
51 -19.7247 2.00000
52 -19.7138 2.00000
53 -19.6955 2.00000
54 -19.6694 2.00000
55 -19.6662 2.00000
56 -19.6515 2.00000
57 -19.6492 2.00000
58 -19.6456 2.00000
59 -19.6218 2.00000
60 -19.6163 2.00000
61 -19.6099 2.00000
62 -19.5983 2.00000
63 -19.5951 2.00000
64 -19.5838 2.00000
65 -19.5679 2.00000
66 -19.5445 2.00000
67 -19.5306 2.00000
68 -19.5206 2.00000
69 -19.4986 2.00000
70 -19.3419 2.00000
71 -11.5275 2.00000
72 -11.0958 2.00000
73 -11.0187 2.00000
74 -10.7725 2.00000
75 -10.7507 2.00000
76 -10.7207 2.00000
77 -10.6925 2.00000
78 -10.6570 2.00000
79 -10.6091 2.00000
80 -10.5059 2.00000
81 -10.3307 2.00000
82 -9.9440 2.00000
83 -9.9278 2.00000
84 -9.9090 2.00000
85 -9.7860 2.00000
86 -9.7701 2.00000
87 -9.7394 2.00000
88 -9.7217 2.00000
89 -9.6760 2.00000
90 -9.5870 2.00000
91 -9.5400 2.00000
92 -9.3087 2.00000
93 -9.0467 2.00000
94 -8.8812 2.00000
95 -8.8651 2.00000
96 -8.7755 2.00000
97 -8.7293 2.00000
98 -8.7106 2.00000
99 -8.6474 2.00000
100 -8.6305 2.00000
101 -8.5560 2.00000
102 -8.4946 2.00000
103 -8.4259 2.00000
104 -8.3410 2.00000
105 -8.3031 2.00000
106 -8.2572 2.00000
107 -8.2118 2.00000
108 -8.1041 2.00000
109 -8.0207 2.00000
110 -8.0000 2.00000
111 -7.9923 2.00000
112 -7.9633 2.00000
113 -7.8985 2.00000
114 -7.8830 2.00000
115 -7.8560 2.00000
116 -7.8219 2.00000
117 -7.8000 2.00000
118 -7.7817 2.00000
119 -7.7534 2.00000
120 -7.7165 2.00000
121 -7.6859 2.00000
122 -7.6416 2.00000
123 -7.6375 2.00000
124 -7.5917 2.00000
125 -7.5844 2.00000
126 -7.5252 2.00000
127 -7.5049 2.00000
128 -7.4678 2.00000
129 -7.4557 2.00000
130 -7.4361 2.00000
131 -7.4187 2.00000
132 -7.3893 2.00000
133 -7.3427 2.00000
134 -7.3195 2.00000
135 -7.3122 2.00000
136 -7.2251 2.00000
137 -7.1735 2.00000
138 -7.1584 2.00000
139 -6.9853 2.00000
140 -6.9121 2.00000
141 -6.7317 2.00000
142 -6.3640 2.00000
143 -6.0541 2.00000
144 -5.8225 2.00000
145 -5.7152 2.00000
146 -5.6668 2.00000
147 -5.6375 2.00000
148 -5.5744 2.00000
149 -5.5059 2.00000
150 -5.4828 2.00000
151 -5.4226 2.00000
152 -5.4028 2.00000
153 -5.3719 2.00000
154 -5.3348 2.00000
155 -5.3146 2.00000
156 -5.2835 2.00000
157 -5.2681 2.00000
158 -5.2568 2.00000
159 -5.2285 2.00000
160 -5.2099 2.00000
161 -5.2011 2.00000
162 -5.1476 2.00000
163 -5.1186 2.00000
164 -5.1099 2.00000
165 -5.1063 2.00000
166 -5.0808 2.00000
167 -5.0704 2.00000
168 -4.9827 2.00000
169 -4.9506 2.00000
170 -4.9428 2.00000
171 -4.9100 2.00000
172 -4.8997 2.00000
173 -4.8698 2.00000
174 -4.8320 2.00000
175 -4.8146 2.00000
176 -4.8062 2.00000
177 -4.7790 2.00000
178 -4.7444 2.00000
179 -4.6999 2.00000
180 -4.6884 2.00000
181 -4.6645 2.00000
182 -4.6374 2.00000
183 -4.6331 2.00000
184 -4.6220 2.00000
185 -4.5687 2.00000
186 -4.5538 2.00000
187 -4.5436 2.00000
188 -4.5285 2.00000
189 -4.5221 2.00000
190 -4.5033 2.00000
191 -4.4962 2.00000
192 -4.4272 2.00000
193 -4.4170 2.00000
194 -4.4007 2.00000
195 -4.3864 2.00000
196 -4.3835 2.00000
197 -4.3329 2.00000
198 -4.3258 2.00000
199 -4.3072 2.00000
200 -4.2690 2.00000
201 -4.2329 2.00000
202 -4.2005 2.00000
203 -4.1691 2.00000
204 -4.1518 2.00000
205 -4.1336 2.00000
206 -4.1200 2.00000
207 -4.0942 2.00000
208 -4.0710 2.00000
209 -4.0589 2.00000
210 -4.0439 2.00000
211 -4.0317 2.00000
212 -4.0047 2.00000
213 -3.9718 2.00000
214 -3.9229 2.00000
215 -3.8709 2.00000
216 -3.8558 2.00000
217 -3.8443 2.00000
218 -3.7905 2.00000
219 -3.7782 2.00000
220 -3.7608 2.00000
221 -3.7474 2.00000
222 -3.7372 2.00000
223 -3.7237 2.00000
224 -3.6820 2.00000
225 -3.6469 2.00000
226 -3.6213 2.00000
227 -3.6064 2.00000
228 -3.5880 2.00000
229 -3.5805 2.00000
230 -3.5638 2.00000
231 -3.5457 2.00000
232 -3.5444 2.00000
233 -3.5291 2.00000
234 -3.5090 2.00000
235 -3.4677 2.00000
236 -3.4316 2.00000
237 -3.4073 2.00000
238 -3.3975 2.00000
239 -3.3823 2.00000
240 -3.3530 2.00000
241 -3.3433 2.00000
242 -3.3150 2.00000
243 -3.2827 2.00000
244 -3.2668 2.00000
245 -3.2386 2.00000
246 -3.2114 2.00000
247 -3.1709 2.00000
248 -3.1639 2.00000
249 -3.1487 2.00000
250 -3.1320 2.00000
251 -3.1137 2.00000
252 -3.1055 2.00000
253 -3.0640 2.00000
254 -3.0555 2.00000
255 -3.0394 2.00000
256 -3.0027 2.00000
257 -2.9762 2.00001
258 -2.9453 2.00003
259 -2.9425 2.00003
260 -2.9374 2.00003
261 -2.9253 2.00005
262 -2.8911 2.00014
263 -2.8664 2.00027
264 -2.8532 2.00038
265 -2.8415 2.00052
266 -2.7998 2.00146
267 -2.7505 2.00434
268 -2.7272 2.00689
269 -2.6965 2.01206
270 -2.6587 2.02208
271 -2.6489 2.02543
272 -2.5881 2.05146
273 -2.5280 2.07083
274 -2.5179 2.07056
275 -2.4831 2.05367
276 -2.4767 2.04703
277 -2.4344 1.96593
278 -2.4139 1.89882
279 -2.3803 1.74356
280 -2.3715 1.69410
281 2.6773 -0.00000
282 3.1280 0.00000
283 3.6534 0.00000
284 4.0288 0.00000
285 4.3853 0.00000
286 4.4057 0.00000
287 4.5083 0.00000
288 4.5936 0.00000
289 4.6494 0.00000
290 4.8328 0.00000
291 4.9673 0.00000
292 5.0237 0.00000
293 5.1172 0.00000
294 5.2754 0.00000
295 5.3045 0.00000
296 5.3659 0.00000
297 5.3966 0.00000
298 5.4472 0.00000
299 5.5267 0.00000
300 5.5488 0.00000
301 5.5819 0.00000
302 5.7023 0.00000
303 5.7729 0.00000
304 5.8240 0.00000
305 5.8639 0.00000
306 5.9297 0.00000
307 6.0144 0.00000
308 6.1061 0.00000
309 6.1444 0.00000
310 6.2195 0.00000
311 6.2367 0.00000
312 6.2914 0.00000
313 6.3365 0.00000
314 6.3683 0.00000
315 6.4161 0.00000
316 6.4421 0.00000
317 6.4714 0.00000
318 6.4971 0.00000
319 6.5552 0.00000
320 6.5634 0.00000
321 6.6150 0.00000
322 6.6213 0.00000
323 6.6395 0.00000
324 6.6953 0.00000
325 6.7175 0.00000
326 6.7641 0.00000
327 6.8024 0.00000
328 6.8184 0.00000
329 6.8723 0.00000
330 6.8776 0.00000
331 6.9159 0.00000
332 6.9425 0.00000
333 6.9636 0.00000
334 7.0022 0.00000
335 7.0314 0.00000
336 7.0672 0.00000
337 7.1113 0.00000
338 7.1274 0.00000
339 7.1697 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2011 2.00000
2 -21.7302 2.00000
3 -21.5937 2.00000
4 -21.5172 2.00000
5 -21.4459 2.00000
6 -21.4451 2.00000
7 -21.4043 2.00000
8 -21.3337 2.00000
9 -21.2701 2.00000
10 -21.2346 2.00000
11 -21.2093 2.00000
12 -21.1892 2.00000
13 -21.1515 2.00000
14 -21.1372 2.00000
15 -21.1187 2.00000
16 -21.1082 2.00000
17 -21.0245 2.00000
18 -21.0092 2.00000
19 -20.8187 2.00000
20 -20.7504 2.00000
21 -20.7377 2.00000
22 -20.7166 2.00000
23 -20.6807 2.00000
24 -20.6292 2.00000
25 -20.4995 2.00000
26 -20.4779 2.00000
27 -20.4606 2.00000
28 -20.4274 2.00000
29 -20.4136 2.00000
30 -20.3763 2.00000
31 -20.2789 2.00000
32 -20.2548 2.00000
33 -20.2123 2.00000
34 -20.1587 2.00000
35 -20.1517 2.00000
36 -20.1327 2.00000
37 -20.1298 2.00000
38 -20.0711 2.00000
39 -20.0411 2.00000
40 -20.0168 2.00000
41 -19.9686 2.00000
42 -19.9619 2.00000
43 -19.9047 2.00000
44 -19.8803 2.00000
45 -19.8694 2.00000
46 -19.8322 2.00000
47 -19.8243 2.00000
48 -19.7832 2.00000
49 -19.7785 2.00000
50 -19.7593 2.00000
51 -19.7490 2.00000
52 -19.7093 2.00000
53 -19.7049 2.00000
54 -19.6904 2.00000
55 -19.6685 2.00000
56 -19.6573 2.00000
57 -19.6496 2.00000
58 -19.6478 2.00000
59 -19.6320 2.00000
60 -19.6279 2.00000
61 -19.6208 2.00000
62 -19.6091 2.00000
63 -19.6039 2.00000
64 -19.5938 2.00000
65 -19.5847 2.00000
66 -19.5486 2.00000
67 -19.5246 2.00000
68 -19.5213 2.00000
69 -19.5004 2.00000
70 -19.3393 2.00000
71 -11.3018 2.00000
72 -11.2035 2.00000
73 -11.0048 2.00000
74 -10.9104 2.00000
75 -10.8445 2.00000
76 -10.7002 2.00000
77 -10.5000 2.00000
78 -10.4931 2.00000
79 -10.4530 2.00000
80 -10.4150 2.00000
81 -10.3586 2.00000
82 -10.3307 2.00000
83 -10.3209 2.00000
84 -10.1798 2.00000
85 -9.8589 2.00000
86 -9.8089 2.00000
87 -9.7856 2.00000
88 -9.6775 2.00000
89 -9.3971 2.00000
90 -9.1412 2.00000
91 -9.1084 2.00000
92 -9.0795 2.00000
93 -9.0616 2.00000
94 -9.0531 2.00000
95 -8.9904 2.00000
96 -8.9156 2.00000
97 -8.8819 2.00000
98 -8.7868 2.00000
99 -8.7141 2.00000
100 -8.6766 2.00000
101 -8.6662 2.00000
102 -8.5240 2.00000
103 -8.3786 2.00000
104 -8.3459 2.00000
105 -8.2894 2.00000
106 -8.2204 2.00000
107 -8.1519 2.00000
108 -8.1040 2.00000
109 -8.0450 2.00000
110 -8.0088 2.00000
111 -7.9895 2.00000
112 -7.9812 2.00000
113 -7.9260 2.00000
114 -7.8485 2.00000
115 -7.8302 2.00000
116 -7.8078 2.00000
117 -7.7928 2.00000
118 -7.7613 2.00000
119 -7.7338 2.00000
120 -7.7036 2.00000
121 -7.6661 2.00000
122 -7.6122 2.00000
123 -7.5906 2.00000
124 -7.5731 2.00000
125 -7.5488 2.00000
126 -7.5359 2.00000
127 -7.5059 2.00000
128 -7.4974 2.00000
129 -7.4790 2.00000
130 -7.4482 2.00000
131 -7.3934 2.00000
132 -7.3817 2.00000
133 -7.3619 2.00000
134 -7.3365 2.00000
135 -7.3189 2.00000
136 -7.2747 2.00000
137 -7.2272 2.00000
138 -7.2085 2.00000
139 -6.9597 2.00000
140 -6.8907 2.00000
141 -6.7172 2.00000
142 -6.4137 2.00000
143 -5.9792 2.00000
144 -5.8503 2.00000
145 -5.6972 2.00000
146 -5.6882 2.00000
147 -5.6704 2.00000
148 -5.5913 2.00000
149 -5.5521 2.00000
150 -5.4600 2.00000
151 -5.4456 2.00000
152 -5.4032 2.00000
153 -5.3811 2.00000
154 -5.3498 2.00000
155 -5.3058 2.00000
156 -5.2643 2.00000
157 -5.2190 2.00000
158 -5.2044 2.00000
159 -5.1951 2.00000
160 -5.1685 2.00000
161 -5.1546 2.00000
162 -5.1208 2.00000
163 -5.1066 2.00000
164 -5.0907 2.00000
165 -5.0565 2.00000
166 -5.0526 2.00000
167 -5.0336 2.00000
168 -4.9998 2.00000
169 -4.9712 2.00000
170 -4.9602 2.00000
171 -4.9497 2.00000
172 -4.9206 2.00000
173 -4.9099 2.00000
174 -4.8821 2.00000
175 -4.8680 2.00000
176 -4.8514 2.00000
177 -4.8237 2.00000
178 -4.7541 2.00000
179 -4.7405 2.00000
180 -4.7185 2.00000
181 -4.6862 2.00000
182 -4.6580 2.00000
183 -4.6214 2.00000
184 -4.5977 2.00000
185 -4.5761 2.00000
186 -4.5433 2.00000
187 -4.5389 2.00000
188 -4.5203 2.00000
189 -4.5027 2.00000
190 -4.4580 2.00000
191 -4.4526 2.00000
192 -4.4256 2.00000
193 -4.4202 2.00000
194 -4.3978 2.00000
195 -4.3767 2.00000
196 -4.3524 2.00000
197 -4.3197 2.00000
198 -4.2777 2.00000
199 -4.2660 2.00000
200 -4.2554 2.00000
201 -4.2386 2.00000
202 -4.1940 2.00000
203 -4.1676 2.00000
204 -4.1162 2.00000
205 -4.1026 2.00000
206 -4.0947 2.00000
207 -4.0806 2.00000
208 -4.0348 2.00000
209 -4.0312 2.00000
210 -4.0072 2.00000
211 -3.9869 2.00000
212 -3.9620 2.00000
213 -3.9513 2.00000
214 -3.9360 2.00000
215 -3.9284 2.00000
216 -3.8948 2.00000
217 -3.8783 2.00000
218 -3.8256 2.00000
219 -3.7852 2.00000
220 -3.7768 2.00000
221 -3.7690 2.00000
222 -3.7524 2.00000
223 -3.7270 2.00000
224 -3.7188 2.00000
225 -3.6975 2.00000
226 -3.6762 2.00000
227 -3.6508 2.00000
228 -3.6191 2.00000
229 -3.6062 2.00000
230 -3.5919 2.00000
231 -3.5829 2.00000
232 -3.5558 2.00000
233 -3.5350 2.00000
234 -3.5054 2.00000
235 -3.4809 2.00000
236 -3.4722 2.00000
237 -3.4300 2.00000
238 -3.4132 2.00000
239 -3.3839 2.00000
240 -3.3684 2.00000
241 -3.3472 2.00000
242 -3.2603 2.00000
243 -3.2514 2.00000
244 -3.2248 2.00000
245 -3.2100 2.00000
246 -3.2028 2.00000
247 -3.1966 2.00000
248 -3.1635 2.00000
249 -3.1476 2.00000
250 -3.1271 2.00000
251 -3.1038 2.00000
252 -3.0668 2.00000
253 -3.0509 2.00000
254 -3.0293 2.00000
255 -3.0018 2.00000
256 -2.9931 2.00001
257 -2.9714 2.00001
258 -2.9520 2.00002
259 -2.9421 2.00003
260 -2.9149 2.00007
261 -2.9073 2.00008
262 -2.8956 2.00012
263 -2.8582 2.00034
264 -2.8367 2.00059
265 -2.8006 2.00143
266 -2.7867 2.00198
267 -2.7598 2.00356
268 -2.7188 2.00808
269 -2.7017 2.01101
270 -2.6962 2.01212
271 -2.6114 2.04076
272 -2.5841 2.05327
273 -2.5675 2.06052
274 -2.5243 2.07091
275 -2.5037 2.06706
276 -2.4756 2.04584
277 -2.4656 2.03251
278 -2.4357 1.96963
279 -2.4220 1.92800
280 -2.3861 1.77455
281 2.9538 -0.00000
282 3.5324 0.00000
283 3.6288 0.00000
284 3.7550 0.00000
285 4.0532 0.00000
286 4.2262 0.00000
287 4.4543 0.00000
288 4.6721 0.00000
289 4.7303 0.00000
290 4.7571 0.00000
291 4.8011 0.00000
292 4.8778 0.00000
293 5.0527 0.00000
294 5.1192 0.00000
295 5.1881 0.00000
296 5.2674 0.00000
297 5.4427 0.00000
298 5.5712 0.00000
299 5.6383 0.00000
300 5.6542 0.00000
301 5.7580 0.00000
302 5.7793 0.00000
303 5.8315 0.00000
304 5.8690 0.00000
305 5.9373 0.00000
306 5.9777 0.00000
307 6.0220 0.00000
308 6.1062 0.00000
309 6.1620 0.00000
310 6.2153 0.00000
311 6.2284 0.00000
312 6.2457 0.00000
313 6.2833 0.00000
314 6.3454 0.00000
315 6.4026 0.00000
316 6.4658 0.00000
317 6.4973 0.00000
318 6.5386 0.00000
319 6.5781 0.00000
320 6.6066 0.00000
321 6.6509 0.00000
322 6.6734 0.00000
323 6.7158 0.00000
324 6.7365 0.00000
325 6.7741 0.00000
326 6.8282 0.00000
327 6.8397 0.00000
328 6.8583 0.00000
329 6.8728 0.00000
330 6.9086 0.00000
331 6.9289 0.00000
332 6.9505 0.00000
333 6.9636 0.00000
334 6.9963 0.00000
335 7.0212 0.00000
336 7.0418 0.00000
337 7.0770 0.00000
338 7.1231 0.00000
339 7.1501 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.2076 2.00000
2 -21.6794 2.00000
3 -21.5887 2.00000
4 -21.5354 2.00000
5 -21.4980 2.00000
6 -21.4428 2.00000
7 -21.4211 2.00000
8 -21.3033 2.00000
9 -21.2426 2.00000
10 -21.2166 2.00000
11 -21.2004 2.00000
12 -21.1946 2.00000
13 -21.1780 2.00000
14 -21.1534 2.00000
15 -21.1095 2.00000
16 -21.1004 2.00000
17 -21.0912 2.00000
18 -20.9220 2.00000
19 -20.8434 2.00000
20 -20.8219 2.00000
21 -20.7502 2.00000
22 -20.7304 2.00000
23 -20.6446 2.00000
24 -20.5586 2.00000
25 -20.5281 2.00000
26 -20.4895 2.00000
27 -20.4659 2.00000
28 -20.4077 2.00000
29 -20.3985 2.00000
30 -20.3841 2.00000
31 -20.2986 2.00000
32 -20.2462 2.00000
33 -20.2042 2.00000
34 -20.1806 2.00000
35 -20.1729 2.00000
36 -20.1700 2.00000
37 -20.1102 2.00000
38 -20.0580 2.00000
39 -20.0368 2.00000
40 -20.0112 2.00000
41 -19.9675 2.00000
42 -19.9438 2.00000
43 -19.9075 2.00000
44 -19.8806 2.00000
45 -19.8478 2.00000
46 -19.8334 2.00000
47 -19.8084 2.00000
48 -19.7894 2.00000
49 -19.7634 2.00000
50 -19.7364 2.00000
51 -19.7232 2.00000
52 -19.7065 2.00000
53 -19.6990 2.00000
54 -19.6898 2.00000
55 -19.6746 2.00000
56 -19.6520 2.00000
57 -19.6477 2.00000
58 -19.6435 2.00000
59 -19.6397 2.00000
60 -19.6279 2.00000
61 -19.6048 2.00000
62 -19.5923 2.00000
63 -19.5879 2.00000
64 -19.5824 2.00000
65 -19.5818 2.00000
66 -19.5707 2.00000
67 -19.5677 2.00000
68 -19.5590 2.00000
69 -19.5444 2.00000
70 -19.3373 2.00000
71 -11.3322 2.00000
72 -11.2575 2.00000
73 -11.0346 2.00000
74 -10.9024 2.00000
75 -10.7282 2.00000
76 -10.6521 2.00000
77 -10.5480 2.00000
78 -10.4558 2.00000
79 -10.4208 2.00000
80 -10.3606 2.00000
81 -10.3524 2.00000
82 -10.3442 2.00000
83 -10.3130 2.00000
84 -10.2803 2.00000
85 -9.8903 2.00000
86 -9.8728 2.00000
87 -9.7225 2.00000
88 -9.6986 2.00000
89 -9.3033 2.00000
90 -9.1664 2.00000
91 -9.1290 2.00000
92 -9.0801 2.00000
93 -9.0624 2.00000
94 -9.0318 2.00000
95 -8.9681 2.00000
96 -8.9554 2.00000
97 -8.9214 2.00000
98 -8.7272 2.00000
99 -8.6934 2.00000
100 -8.5003 2.00000
101 -8.4905 2.00000
102 -8.4288 2.00000
103 -8.3950 2.00000
104 -8.3743 2.00000
105 -8.3605 2.00000
106 -8.2972 2.00000
107 -8.2639 2.00000
108 -8.2449 2.00000
109 -8.2023 2.00000
110 -8.1009 2.00000
111 -8.0111 2.00000
112 -7.9557 2.00000
113 -7.9251 2.00000
114 -7.8640 2.00000
115 -7.8496 2.00000
116 -7.8056 2.00000
117 -7.7712 2.00000
118 -7.7631 2.00000
119 -7.7144 2.00000
120 -7.6634 2.00000
121 -7.6560 2.00000
122 -7.6199 2.00000
123 -7.5882 2.00000
124 -7.5777 2.00000
125 -7.5610 2.00000
126 -7.5440 2.00000
127 -7.5306 2.00000
128 -7.5066 2.00000
129 -7.4666 2.00000
130 -7.4475 2.00000
131 -7.4169 2.00000
132 -7.3901 2.00000
133 -7.3778 2.00000
134 -7.3222 2.00000
135 -7.2755 2.00000
136 -7.2615 2.00000
137 -7.2354 2.00000
138 -7.1746 2.00000
139 -6.9655 2.00000
140 -6.9220 2.00000
141 -6.7353 2.00000
142 -6.3587 2.00000
143 -6.0047 2.00000
144 -5.8366 2.00000
145 -5.6830 2.00000
146 -5.6328 2.00000
147 -5.5125 2.00000
148 -5.4763 2.00000
149 -5.4719 2.00000
150 -5.4503 2.00000
151 -5.4131 2.00000
152 -5.4026 2.00000
153 -5.3778 2.00000
154 -5.3661 2.00000
155 -5.3423 2.00000
156 -5.3060 2.00000
157 -5.3035 2.00000
158 -5.2754 2.00000
159 -5.2247 2.00000
160 -5.2080 2.00000
161 -5.1909 2.00000
162 -5.1448 2.00000
163 -5.1279 2.00000
164 -5.0818 2.00000
165 -5.0461 2.00000
166 -5.0355 2.00000
167 -5.0090 2.00000
168 -4.9912 2.00000
169 -4.9506 2.00000
170 -4.9387 2.00000
171 -4.9233 2.00000
172 -4.9050 2.00000
173 -4.8892 2.00000
174 -4.8773 2.00000
175 -4.8516 2.00000
176 -4.7914 2.00000
177 -4.7682 2.00000
178 -4.7417 2.00000
179 -4.7298 2.00000
180 -4.6945 2.00000
181 -4.6779 2.00000
182 -4.6630 2.00000
183 -4.6416 2.00000
184 -4.6341 2.00000
185 -4.5953 2.00000
186 -4.5930 2.00000
187 -4.5867 2.00000
188 -4.5609 2.00000
189 -4.5378 2.00000
190 -4.5069 2.00000
191 -4.4830 2.00000
192 -4.4611 2.00000
193 -4.4349 2.00000
194 -4.4043 2.00000
195 -4.3931 2.00000
196 -4.3566 2.00000
197 -4.3290 2.00000
198 -4.3085 2.00000
199 -4.2849 2.00000
200 -4.2294 2.00000
201 -4.2098 2.00000
202 -4.1834 2.00000
203 -4.1375 2.00000
204 -4.1225 2.00000
205 -4.1015 2.00000
206 -4.0844 2.00000
207 -4.0645 2.00000
208 -4.0389 2.00000
209 -4.0327 2.00000
210 -4.0058 2.00000
211 -3.9897 2.00000
212 -3.9666 2.00000
213 -3.9326 2.00000
214 -3.9106 2.00000
215 -3.9047 2.00000
216 -3.8872 2.00000
217 -3.8520 2.00000
218 -3.8449 2.00000
219 -3.8179 2.00000
220 -3.7939 2.00000
221 -3.7885 2.00000
222 -3.7529 2.00000
223 -3.7387 2.00000
224 -3.7301 2.00000
225 -3.6834 2.00000
226 -3.6507 2.00000
227 -3.6477 2.00000
228 -3.6382 2.00000
229 -3.6069 2.00000
230 -3.5679 2.00000
231 -3.5389 2.00000
232 -3.5357 2.00000
233 -3.5164 2.00000
234 -3.4967 2.00000
235 -3.4438 2.00000
236 -3.4303 2.00000
237 -3.4246 2.00000
238 -3.4021 2.00000
239 -3.3546 2.00000
240 -3.3344 2.00000
241 -3.3154 2.00000
242 -3.2567 2.00000
243 -3.2526 2.00000
244 -3.2487 2.00000
245 -3.2127 2.00000
246 -3.1918 2.00000
247 -3.1863 2.00000
248 -3.1693 2.00000
249 -3.1395 2.00000
250 -3.1338 2.00000
251 -3.1190 2.00000
252 -3.0991 2.00000
253 -3.0838 2.00000
254 -3.0765 2.00000
255 -3.0375 2.00000
256 -3.0287 2.00000
257 -3.0045 2.00000
258 -2.9693 2.00001
259 -2.9510 2.00002
260 -2.9424 2.00003
261 -2.8899 2.00014
262 -2.8817 2.00018
263 -2.8572 2.00035
264 -2.8363 2.00060
265 -2.8119 2.00109
266 -2.7929 2.00171
267 -2.7735 2.00265
268 -2.7271 2.00690
269 -2.7245 2.00725
270 -2.6869 2.01419
271 -2.6199 2.03697
272 -2.5834 2.05364
273 -2.5747 2.05747
274 -2.5364 2.06992
275 -2.4926 2.06122
276 -2.4791 2.04972
277 -2.4269 1.94370
278 -2.4142 1.89993
279 -2.4058 1.86651
280 -2.3964 1.82499
281 3.1710 0.00000
282 3.3569 0.00000
283 3.6043 0.00000
284 3.6207 0.00000
285 4.0957 0.00000
286 4.2232 0.00000
287 4.3860 0.00000
288 4.6242 0.00000
289 4.6833 0.00000
290 4.7269 0.00000
291 4.8550 0.00000
292 4.9153 0.00000
293 5.0938 0.00000
294 5.1138 0.00000
295 5.2843 0.00000
296 5.3355 0.00000
297 5.4901 0.00000
298 5.5644 0.00000
299 5.6395 0.00000
300 5.6602 0.00000
301 5.7335 0.00000
302 5.7422 0.00000
303 5.7905 0.00000
304 5.8472 0.00000
305 5.9141 0.00000
306 5.9558 0.00000
307 6.0114 0.00000
308 6.0873 0.00000
309 6.1500 0.00000
310 6.1699 0.00000
311 6.2225 0.00000
312 6.2711 0.00000
313 6.3239 0.00000
314 6.4217 0.00000
315 6.4435 0.00000
316 6.4827 0.00000
317 6.5032 0.00000
318 6.5245 0.00000
319 6.5616 0.00000
320 6.5646 0.00000
321 6.6011 0.00000
322 6.6785 0.00000
323 6.6866 0.00000
324 6.7178 0.00000
325 6.7271 0.00000
326 6.7832 0.00000
327 6.8403 0.00000
328 6.8782 0.00000
329 6.8948 0.00000
330 6.9099 0.00000
331 6.9376 0.00000
332 6.9733 0.00000
333 7.0096 0.00000
334 7.0236 0.00000
335 7.0525 0.00000
336 7.0869 0.00000
337 7.1169 0.00000
338 7.1359 0.00000
339 7.1638 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1909 2.00000
2 -21.7019 2.00000
3 -21.5502 2.00000
4 -21.5201 2.00000
5 -21.4661 2.00000
6 -21.4156 2.00000
7 -21.3926 2.00000
8 -21.3671 2.00000
9 -21.3553 2.00000
10 -21.3261 2.00000
11 -21.2690 2.00000
12 -21.2267 2.00000
13 -21.1540 2.00000
14 -21.1114 2.00000
15 -21.0659 2.00000
16 -21.0443 2.00000
17 -20.9930 2.00000
18 -20.9278 2.00000
19 -20.8952 2.00000
20 -20.8075 2.00000
21 -20.7624 2.00000
22 -20.7584 2.00000
23 -20.6618 2.00000
24 -20.5815 2.00000
25 -20.5401 2.00000
26 -20.5158 2.00000
27 -20.4462 2.00000
28 -20.4087 2.00000
29 -20.3442 2.00000
30 -20.3073 2.00000
31 -20.2655 2.00000
32 -20.2423 2.00000
33 -20.2168 2.00000
34 -20.1819 2.00000
35 -20.1556 2.00000
36 -20.0900 2.00000
37 -20.0459 2.00000
38 -20.0089 2.00000
39 -19.9968 2.00000
40 -19.9875 2.00000
41 -19.9860 2.00000
42 -19.9781 2.00000
43 -19.9566 2.00000
44 -19.9274 2.00000
45 -19.8718 2.00000
46 -19.8408 2.00000
47 -19.8077 2.00000
48 -19.7886 2.00000
49 -19.7789 2.00000
50 -19.7710 2.00000
51 -19.7261 2.00000
52 -19.7151 2.00000
53 -19.6986 2.00000
54 -19.6899 2.00000
55 -19.6719 2.00000
56 -19.6616 2.00000
57 -19.6525 2.00000
58 -19.6458 2.00000
59 -19.6363 2.00000
60 -19.6290 2.00000
61 -19.6212 2.00000
62 -19.6101 2.00000
63 -19.6019 2.00000
64 -19.5922 2.00000
65 -19.5748 2.00000
66 -19.5724 2.00000
67 -19.5688 2.00000
68 -19.5614 2.00000
69 -19.5506 2.00000
70 -19.3337 2.00000
71 -11.1722 2.00000
72 -11.0208 2.00000
73 -10.9574 2.00000
74 -10.9186 2.00000
75 -10.8997 2.00000
76 -10.7319 2.00000
77 -10.6859 2.00000
78 -10.6342 2.00000
79 -10.5938 2.00000
80 -10.5479 2.00000
81 -10.3441 2.00000
82 -10.2328 2.00000
83 -10.1881 2.00000
84 -10.1516 2.00000
85 -9.8170 2.00000
86 -9.8064 2.00000
87 -9.7443 2.00000
88 -9.5822 2.00000
89 -9.3717 2.00000
90 -9.2911 2.00000
91 -9.2736 2.00000
92 -9.1371 2.00000
93 -9.0550 2.00000
94 -8.9451 2.00000
95 -8.9258 2.00000
96 -8.8652 2.00000
97 -8.7568 2.00000
98 -8.6638 2.00000
99 -8.6175 2.00000
100 -8.6079 2.00000
101 -8.5508 2.00000
102 -8.4715 2.00000
103 -8.4204 2.00000
104 -8.3931 2.00000
105 -8.3709 2.00000
106 -8.3106 2.00000
107 -8.2910 2.00000
108 -8.2726 2.00000
109 -8.2497 2.00000
110 -8.1247 2.00000
111 -8.0077 2.00000
112 -7.9816 2.00000
113 -7.8813 2.00000
114 -7.8759 2.00000
115 -7.7710 2.00000
116 -7.7427 2.00000
117 -7.7342 2.00000
118 -7.7226 2.00000
119 -7.7029 2.00000
120 -7.6803 2.00000
121 -7.6608 2.00000
122 -7.6303 2.00000
123 -7.6062 2.00000
124 -7.5942 2.00000
125 -7.5394 2.00000
126 -7.5354 2.00000
127 -7.5173 2.00000
128 -7.4999 2.00000
129 -7.4786 2.00000
130 -7.4542 2.00000
131 -7.4472 2.00000
132 -7.3976 2.00000
133 -7.3782 2.00000
134 -7.3466 2.00000
135 -7.3007 2.00000
136 -7.2816 2.00000
137 -7.2604 2.00000
138 -7.2003 2.00000
139 -6.9368 2.00000
140 -6.8935 2.00000
141 -6.7335 2.00000
142 -6.4140 2.00000
143 -5.9442 2.00000
144 -5.8467 2.00000
145 -5.6695 2.00000
146 -5.6365 2.00000
147 -5.5496 2.00000
148 -5.5297 2.00000
149 -5.5275 2.00000
150 -5.4555 2.00000
151 -5.4373 2.00000
152 -5.3738 2.00000
153 -5.3641 2.00000
154 -5.3305 2.00000
155 -5.3066 2.00000
156 -5.2731 2.00000
157 -5.2571 2.00000
158 -5.2235 2.00000
159 -5.2065 2.00000
160 -5.1821 2.00000
161 -5.1552 2.00000
162 -5.1372 2.00000
163 -5.1211 2.00000
164 -5.0958 2.00000
165 -5.0731 2.00000
166 -5.0504 2.00000
167 -5.0338 2.00000
168 -4.9948 2.00000
169 -4.9849 2.00000
170 -4.9643 2.00000
171 -4.9516 2.00000
172 -4.9217 2.00000
173 -4.8963 2.00000
174 -4.8607 2.00000
175 -4.8276 2.00000
176 -4.8047 2.00000
177 -4.7524 2.00000
178 -4.7438 2.00000
179 -4.7322 2.00000
180 -4.7014 2.00000
181 -4.6929 2.00000
182 -4.6698 2.00000
183 -4.6611 2.00000
184 -4.6367 2.00000
185 -4.6317 2.00000
186 -4.6026 2.00000
187 -4.5884 2.00000
188 -4.5711 2.00000
189 -4.5287 2.00000
190 -4.4949 2.00000
191 -4.4931 2.00000
192 -4.4530 2.00000
193 -4.4280 2.00000
194 -4.3952 2.00000
195 -4.3685 2.00000
196 -4.3230 2.00000
197 -4.3015 2.00000
198 -4.2586 2.00000
199 -4.2476 2.00000
200 -4.1890 2.00000
201 -4.1681 2.00000
202 -4.1617 2.00000
203 -4.1220 2.00000
204 -4.1146 2.00000
205 -4.0960 2.00000
206 -4.0901 2.00000
207 -4.0676 2.00000
208 -4.0424 2.00000
209 -4.0330 2.00000
210 -3.9994 2.00000
211 -3.9886 2.00000
212 -3.9720 2.00000
213 -3.9375 2.00000
214 -3.9077 2.00000
215 -3.8960 2.00000
216 -3.8615 2.00000
217 -3.8527 2.00000
218 -3.8392 2.00000
219 -3.8007 2.00000
220 -3.7913 2.00000
221 -3.7682 2.00000
222 -3.7462 2.00000
223 -3.7338 2.00000
224 -3.7262 2.00000
225 -3.7162 2.00000
226 -3.6838 2.00000
227 -3.6740 2.00000
228 -3.6673 2.00000
229 -3.6439 2.00000
230 -3.6306 2.00000
231 -3.6145 2.00000
232 -3.5790 2.00000
233 -3.5433 2.00000
234 -3.5048 2.00000
235 -3.4772 2.00000
236 -3.4590 2.00000
237 -3.4438 2.00000
238 -3.4072 2.00000
239 -3.3786 2.00000
240 -3.3415 2.00000
241 -3.3348 2.00000
242 -3.2915 2.00000
243 -3.2678 2.00000
244 -3.2567 2.00000
245 -3.2531 2.00000
246 -3.1786 2.00000
247 -3.1670 2.00000
248 -3.1388 2.00000
249 -3.1356 2.00000
250 -3.1238 2.00000
251 -3.0860 2.00000
252 -3.0531 2.00000
253 -3.0322 2.00000
254 -3.0134 2.00000
255 -2.9859 2.00001
256 -2.9791 2.00001
257 -2.9602 2.00002
258 -2.9525 2.00002
259 -2.9266 2.00005
260 -2.9244 2.00005
261 -2.8889 2.00014
262 -2.8783 2.00019
263 -2.8628 2.00030
264 -2.8457 2.00047
265 -2.8269 2.00076
266 -2.8041 2.00132
267 -2.7734 2.00266
268 -2.7418 2.00518
269 -2.7115 2.00925
270 -2.6892 2.01365
271 -2.6449 2.02689
272 -2.5713 2.05893
273 -2.5539 2.06555
274 -2.5195 2.07071
275 -2.5072 2.06831
276 -2.4974 2.06409
277 -2.4715 2.04067
278 -2.4625 2.02761
279 -2.4402 1.98163
280 -2.4169 1.91014
281 3.3755 0.00000
282 3.6159 0.00000
283 3.9082 0.00000
284 3.9987 0.00000
285 4.0312 0.00000
286 4.0606 0.00000
287 4.1207 0.00000
288 4.2452 0.00000
289 4.5140 0.00000
290 4.5948 0.00000
291 4.7179 0.00000
292 4.7629 0.00000
293 4.9184 0.00000
294 5.0480 0.00000
295 5.2206 0.00000
296 5.2804 0.00000
297 5.3122 0.00000
298 5.3910 0.00000
299 5.4234 0.00000
300 5.5403 0.00000
301 5.6309 0.00000
302 5.7172 0.00000
303 5.8747 0.00000
304 6.0002 0.00000
305 6.0699 0.00000
306 6.1089 0.00000
307 6.1652 0.00000
308 6.2116 0.00000
309 6.2742 0.00000
310 6.3116 0.00000
311 6.3635 0.00000
312 6.4141 0.00000
313 6.4417 0.00000
314 6.4667 0.00000
315 6.4805 0.00000
316 6.5505 0.00000
317 6.5776 0.00000
318 6.6300 0.00000
319 6.6548 0.00000
320 6.6734 0.00000
321 6.6891 0.00000
322 6.7514 0.00000
323 6.7808 0.00000
324 6.8023 0.00000
325 6.8502 0.00000
326 6.8714 0.00000
327 6.8924 0.00000
328 6.9148 0.00000
329 6.9410 0.00000
330 6.9545 0.00000
331 6.9765 0.00000
332 7.0116 0.00000
333 7.0177 0.00000
334 7.0407 0.00000
335 7.0444 0.00000
336 7.0734 0.00000
337 7.1224 0.00000
338 7.1270 0.00000
339 7.1505 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
19.184 26.770 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.770 37.361 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.279 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.980 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
-0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.000 -0.000 -0.000 7.980 -0.000 -0.001 14.893 -0.001
-0.002 -0.002 0.000 -0.000 7.980 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.352 -7.075 0.204 0.025 0.074 -0.083 -0.011 -0.032
-7.075 3.879 -0.122 -0.017 -0.042 0.048 0.007 0.019
0.204 -0.122 5.979 0.057 -0.116 -1.969 -0.015 0.044
0.025 -0.017 0.057 6.436 0.020 -0.015 -2.145 -0.009
0.074 -0.042 -0.116 0.020 5.969 0.044 -0.008 -1.961
-0.083 0.048 -1.969 -0.015 0.044 0.668 0.005 -0.017
-0.011 0.007 -0.015 -2.145 -0.008 0.005 0.735 0.003
-0.032 0.019 0.044 -0.009 -1.961 -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 57506.97028 57553.48342-68979.51862 -1.41761 296.57007 -175.02656
Hartree 67630.65886 67316.38616-56853.36931 25.00550 291.40179 -63.46832
E(xc) -2611.10734 -2609.16540 -2610.80216 0.83408 -0.12094 -0.41339
Local ************************117944.89659 0.20740 -591.40198 196.13802
n-local -803.70281 -795.98758 -778.53262 -9.38225 -0.99696 -3.33267
augment 337.31119 331.12011 328.70357 -0.33753 0.38609 2.97810
Kinetic 10562.54431 10463.43003 10423.72738 -7.43465 4.47619 44.73610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9615725 -26.8163975 -41.2979797 7.4749378 0.3142626 1.6112725
in kB -11.4961891 -19.3142860 -29.7445245 5.3837614 0.2263450 1.1605055
external PRESSURE = -20.1849999 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
-----------------------------------------------------------------------------------------------
0.429E+01 0.105E+02 0.733E+02 -.390E+01 -.975E+01 -.733E+02 -.432E+00 -.685E+00 0.468E-02 0.396E-03 -.161E-03 0.518E-03
0.228E+01 0.765E+01 0.231E+03 -.243E+01 -.743E+01 -.231E+03 0.776E-01 -.273E+00 -.372E+00 0.438E-03 -.221E-03 0.549E-03
0.406E+02 0.542E+02 -.455E+03 -.404E+02 -.555E+02 0.455E+03 -.433E+00 0.134E+01 -.388E+00 0.202E-03 0.102E-03 0.109E-02
0.213E+01 -.920E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.333E+00 -.269E+01 0.137E+01 0.968E-03 -.129E-02 0.998E-03
0.148E+02 -.163E+01 -.769E+02 -.124E+02 0.239E+01 0.771E+02 -.241E+01 -.423E+00 -.715E+00 -.294E-03 -.391E-03 0.563E-03
0.818E+01 0.267E+00 0.375E+03 -.797E+01 -.101E+00 -.376E+03 -.197E+00 -.156E+00 0.198E+00 0.141E-03 -.250E-03 0.116E-02
-.105E+02 0.198E+01 -.220E+03 0.455E+01 0.371E+00 0.221E+03 0.573E+01 -.223E+01 -.720E+00 0.637E-03 -.243E-03 0.490E-03
-.798E-01 0.619E+00 0.748E+02 0.684E-01 -.645E+00 -.748E+02 -.346E-01 -.951E-01 0.936E-01 0.469E-03 0.184E-03 0.484E-03
-.309E+00 0.579E+01 0.228E+03 0.263E+00 -.542E+01 -.228E+03 0.618E-01 -.361E+00 -.287E+00 0.451E-03 0.210E-03 0.515E-03
0.247E+02 -.538E+02 -.449E+03 -.257E+02 0.545E+02 0.450E+03 0.491E+00 -.789E+00 -.191E+01 0.798E-03 -.103E-03 0.120E-02
0.297E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.242E+00 -.260E+01 0.153E+01 0.167E-03 0.749E-03 -.511E-03
0.116E+02 0.256E+01 -.101E+03 -.109E+02 -.286E+01 0.100E+03 -.452E+00 0.201E+00 0.554E+00 -.119E-03 0.314E-03 0.567E-03
0.665E+01 -.219E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.902E-01 -.244E-01 0.265E+00 0.231E-03 0.297E-03 0.557E-03
0.339E+01 0.139E+02 -.271E+03 -.229E+01 -.139E+02 0.272E+03 -.117E+01 -.163E+00 -.514E+00 0.570E-03 0.228E-03 0.479E-03
-.349E+01 -.196E+01 0.809E+02 0.362E+01 0.144E+01 -.814E+02 -.565E-01 0.420E+00 0.261E+00 -.376E-03 -.154E-03 0.608E-03
-.642E+01 0.631E+01 0.227E+03 0.644E+01 -.599E+01 -.227E+03 0.638E-01 -.320E+00 0.183E+00 -.491E-03 -.183E-03 0.861E-03
-.449E+02 0.920E+02 -.486E+03 0.422E+02 -.879E+02 0.483E+03 0.294E+01 -.414E+01 0.219E+01 -.239E-03 0.363E-03 0.104E-02
-.575E+01 -.438E+01 0.511E+03 0.531E+01 0.720E+01 -.513E+03 0.450E+00 -.280E+01 0.152E+01 -.326E-03 -.455E-03 0.402E-03
0.188E+01 -.162E+02 -.665E+02 -.238E+01 0.175E+02 0.660E+02 0.383E+00 -.339E+00 0.248E+00 0.273E-04 -.155E-03 0.432E-03
-.124E+01 0.628E+00 0.381E+03 0.129E+01 -.675E+00 -.380E+03 -.124E-01 0.509E-01 -.444E+00 -.350E-03 -.436E-03 0.924E-03
-.699E+01 -.219E+02 -.225E+03 0.985E+01 0.219E+02 0.224E+03 -.293E+01 0.610E-01 0.145E+01 -.376E-03 -.660E-04 0.828E-03
-.286E+01 -.819E+01 0.747E+02 0.272E+01 0.724E+01 -.745E+02 0.106E+00 0.880E+00 -.209E+00 -.458E-03 0.212E-03 0.726E-03
-.982E-02 0.457E+01 0.233E+03 0.319E+00 -.436E+01 -.233E+03 -.301E+00 -.177E+00 0.193E+00 -.404E-03 0.215E-03 0.886E-03
-.208E+02 -.758E+02 -.457E+03 0.177E+02 0.776E+02 0.462E+03 0.301E+01 -.192E+01 -.520E+01 -.474E-03 -.698E-03 0.169E-02
-.651E+01 -.669E+01 0.512E+03 0.592E+01 0.950E+01 -.514E+03 0.585E+00 -.279E+01 0.153E+01 -.495E-03 0.744E-03 0.369E-04
-.417E+01 0.271E+01 -.104E+03 0.314E+01 -.422E+01 0.102E+03 0.148E+01 0.835E+00 0.257E+01 0.371E-04 0.178E-03 0.354E-03
-.263E+01 -.646E+01 0.385E+03 0.243E+01 0.606E+01 -.385E+03 0.213E+00 0.385E+00 -.203E+00 -.149E-03 0.525E-03 0.136E-03
-.242E+02 0.218E+02 -.282E+03 0.212E+02 -.215E+02 0.280E+03 0.292E+01 -.214E+00 0.112E+01 -.488E-03 0.144E-03 0.632E-03
-.329E+02 0.245E+02 -.544E+03 0.365E+02 -.242E+02 0.541E+03 -.368E+01 -.343E+00 0.288E+01 -.870E-03 -.628E-04 0.178E-02
-.338E+01 0.626E+02 -.570E+03 0.691E+00 -.618E+02 0.567E+03 0.258E+01 -.538E+00 0.363E+01 0.444E-03 0.577E-03 0.161E-02
0.346E+02 -.214E+02 -.551E+03 -.294E+02 0.206E+02 0.554E+03 -.483E+01 0.494E+00 -.392E+01 0.186E-02 -.856E-03 0.321E-02
0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.289E-03 -.531E-03 -.114E-02
0.513E+02 -.266E+02 -.115E+03 -.616E+02 0.388E+02 0.127E+03 0.102E+02 -.121E+02 -.129E+02 -.134E-03 0.124E-03 0.785E-03
0.108E+03 0.534E+01 0.458E+03 -.132E+03 -.706E+01 -.457E+03 0.240E+02 0.176E+01 -.436E+00 0.943E-03 -.731E-03 0.110E-02
0.780E+02 0.968E+02 -.345E+03 -.855E+02 -.107E+03 0.326E+03 0.745E+01 0.103E+02 0.188E+02 0.510E-03 -.324E-03 0.125E-02
-.383E+02 0.794E+02 0.863E+03 0.317E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.617E-03 -.196E-02 -.757E-03
-.632E+02 -.290E+02 0.689E+02 0.817E+02 0.385E+02 -.779E+02 -.184E+02 -.955E+01 0.898E+01 0.517E-03 -.512E-03 0.578E-03
-.857E+02 0.662E+01 0.448E+03 0.107E+03 -.919E+01 -.447E+03 -.212E+02 0.247E+01 -.243E+00 0.133E-03 0.124E-05 0.141E-02
0.116E+02 -.236E+02 -.634E+03 -.194E+01 0.106E+02 0.652E+03 -.973E+01 0.131E+02 -.181E+02 0.801E-03 -.473E-03 0.211E-02
0.169E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.415E+01 -.524E-03 -.966E-03 0.147E-02
0.621E+02 -.547E+01 -.953E+02 -.763E+02 0.198E+01 0.790E+02 0.138E+02 0.286E+01 0.176E+02 0.980E-03 -.333E-03 0.178E-03
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.171E+01 -.212E+02 -.465E+01 0.123E-02 -.240E-03 0.140E-02
0.456E+02 -.762E+02 -.325E+03 -.514E+02 0.916E+02 0.341E+03 0.575E+01 -.154E+02 -.165E+02 0.417E-04 -.690E-03 0.658E-03
-.216E+02 0.970E+02 0.159E+03 0.284E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.902E+01 0.113E-02 -.262E-04 0.232E-03
0.774E+02 0.893E+02 -.858E+03 -.807E+02 -.730E+02 0.888E+03 0.332E+01 -.162E+02 -.301E+02 -.182E-03 0.627E-03 0.129E-02
-.257E+02 -.456E+02 0.303E+03 0.322E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.139E-03 -.512E-03 0.856E-03
-.663E+02 0.120E+03 -.928E+03 0.705E+02 -.127E+03 0.950E+03 -.417E+01 0.693E+01 -.221E+02 -.887E-03 0.107E-02 0.215E-02
0.893E+02 -.471E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.527E-03 0.373E-03 -.484E-03
0.721E+02 -.438E+02 -.686E+02 -.877E+02 0.530E+02 0.778E+02 0.154E+02 -.907E+01 -.946E+01 -.103E-03 -.285E-03 0.103E-02
0.103E+03 -.249E+00 0.456E+03 -.127E+03 -.122E+01 -.455E+03 0.240E+02 0.155E+01 -.622E+00 0.105E-02 0.773E-03 0.561E-03
-.778E+02 -.277E+00 -.425E+03 0.961E+02 -.141E+02 0.412E+03 -.185E+02 0.144E+02 0.132E+02 0.101E-02 0.473E-03 0.938E-03
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.161E+02 0.606E-03 0.225E-02 -.316E-03
-.511E+02 -.409E+02 0.606E+02 0.656E+02 0.515E+02 -.716E+02 -.146E+02 -.105E+02 0.110E+02 0.539E-03 0.613E-03 0.687E-03
-.892E+02 0.379E+01 0.447E+03 0.111E+03 -.550E+01 -.447E+03 -.219E+02 0.166E+01 -.405E+00 0.128E-03 -.201E-04 0.982E-03
-.676E+02 0.763E+02 -.702E+03 0.875E+02 -.856E+02 0.719E+03 -.199E+02 0.934E+01 -.168E+02 0.655E-03 0.259E-03 0.986E-03
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.224E+01 -.354E-03 0.822E-03 0.973E-03
0.434E+02 0.257E+02 -.141E+03 -.541E+02 -.297E+02 0.124E+03 0.112E+02 0.423E+01 0.171E+02 0.831E-03 0.389E-03 0.492E-03
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.158E+01 -.211E+02 -.403E+01 0.464E-03 0.119E-03 0.396E-03
0.570E+02 0.426E+01 -.402E+03 -.687E+02 -.210E+01 0.419E+03 0.117E+02 -.213E+01 -.172E+02 0.225E-03 0.464E-03 0.890E-03
-.356E+02 0.773E+02 0.131E+03 0.451E+02 -.964E+02 -.118E+03 -.942E+01 0.191E+02 -.132E+02 0.128E-02 0.160E-04 0.350E-03
-.411E+02 -.393E+02 0.345E+03 0.519E+02 0.497E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.208E-03 0.506E-03 0.650E-03
-.123E+03 -.785E+02 -.912E+03 0.135E+03 0.858E+02 0.934E+03 -.117E+02 -.749E+01 -.218E+02 -.218E-02 -.141E-02 0.310E-02
0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.618E-03 -.176E-03 -.449E-03
0.537E+02 -.189E+02 -.119E+03 -.668E+02 0.326E+02 0.133E+03 0.132E+02 -.138E+02 -.143E+02 0.117E-03 -.867E-06 0.392E-03
0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.733E-03 -.821E-03 0.137E-02
-.153E+02 0.113E+03 -.341E+03 0.539E+01 -.128E+03 0.322E+03 0.986E+01 0.150E+02 0.191E+02 -.229E-03 0.114E-03 0.130E-02
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.266E-03 -.147E-02 -.536E-03
-.776E+02 -.455E+02 0.116E+03 0.957E+02 0.569E+02 -.129E+03 -.181E+02 -.115E+02 0.136E+02 -.613E-03 -.498E-03 0.819E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.709E+01 0.124E+02 -.158E+02 -.679E-03 -.285E-03 0.135E-02
-.668E+02 -.105E+03 -.486E+03 0.755E+02 0.129E+03 0.481E+03 -.869E+01 -.242E+02 0.551E+01 -.107E-02 -.488E-03 0.206E-02
-.810E-01 0.700E+02 0.696E+03 0.498E+00 -.868E+02 -.700E+03 -.322E+00 0.168E+02 0.343E+01 0.262E-03 -.131E-02 0.102E-02
0.681E+01 0.612E+02 -.125E+03 -.110E+02 -.770E+02 0.110E+03 0.541E+01 0.155E+02 0.123E+02 -.100E-02 -.433E-03 0.132E-02
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.715E-03 -.433E-03 0.132E-02
-.419E+01 -.146E+03 -.321E+03 -.300E+01 0.167E+03 0.335E+03 0.714E+01 -.211E+02 -.138E+02 -.748E-04 -.189E-03 0.102E-02
-.308E+02 0.589E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.530E+01 0.152E+02 -.119E+02 -.112E-02 -.969E-04 0.116E-02
0.153E+02 0.217E+03 -.897E+03 -.216E+02 -.241E+03 0.912E+03 0.645E+01 0.236E+02 -.148E+02 0.130E-03 0.917E-03 0.142E-02
-.144E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.898E+01 -.459E-04 -.390E-03 0.868E-03
0.801E+02 0.124E+03 -.993E+03 -.924E+02 -.127E+03 0.102E+04 0.121E+02 0.294E+01 -.291E+02 0.651E-03 0.718E-03 0.159E-02
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.695E-03 0.931E-04 -.207E-03
0.451E+02 -.574E+02 -.112E+03 -.563E+02 0.696E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.696E-04 0.232E-04 0.723E-03
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.531E-03 0.101E-02 0.973E-03
-.442E+00 0.263E+01 -.489E+03 0.918E+00 -.173E+02 0.478E+03 -.533E+00 0.148E+02 0.107E+02 -.726E-03 -.168E-03 0.150E-02
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.293E-03 0.167E-02 0.119E-03
-.604E+02 -.364E+02 0.811E+02 0.755E+02 0.484E+02 -.941E+02 -.151E+02 -.119E+02 0.130E+02 -.618E-03 0.549E-03 0.747E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.526E-03 0.199E-03 0.636E-03
-.107E+03 0.588E+02 -.645E+03 0.126E+03 -.661E+02 0.652E+03 -.191E+02 0.734E+01 -.714E+01 -.643E-03 0.364E-03 0.115E-02
0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.162E+00 0.151E+02 0.361E+01 0.502E-03 0.111E-02 0.936E-04
0.467E+02 0.633E+02 -.179E+03 -.606E+02 -.764E+02 0.164E+03 0.131E+02 0.133E+02 0.176E+02 -.855E-03 0.483E-03 0.992E-03
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.415E+01 -.596E-03 0.237E-03 0.501E-03
0.266E+02 0.163E+02 -.388E+03 -.366E+02 -.962E+01 0.400E+03 0.996E+01 -.673E+01 -.120E+02 -.265E-03 0.279E-03 0.764E-03
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.974E+01 0.739E+01 -.144E+02 -.130E-02 0.244E-03 0.121E-02
0.693E+02 -.108E+03 -.645E+03 -.880E+02 0.108E+03 0.625E+03 0.185E+02 -.296E+00 0.200E+02 0.524E-03 -.169E-02 0.381E-02
-.233E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.198E-03 0.534E-03 0.742E-03
0.395E+02 -.132E+03 -.843E+03 -.112E+02 0.115E+03 0.842E+03 -.280E+02 0.169E+02 0.142E+01 0.129E-02 -.871E-03 0.295E-02
0.692E+02 0.931E+02 -.915E+03 -.776E+02 -.962E+02 0.928E+03 0.850E+01 0.335E+01 -.125E+02 0.216E-02 0.147E-02 0.330E-02
0.858E+01 -.153E+02 -.499E+03 -.295E+02 0.407E+02 0.492E+03 0.208E+02 -.252E+02 0.709E+01 0.937E-03 -.361E-03 0.182E-02
-.837E+02 -.173E+03 -.946E+03 0.112E+03 0.167E+03 0.972E+03 -.279E+02 0.668E+01 -.262E+02 -.688E-03 -.134E-02 0.118E-02
-.108E+03 0.703E+01 -.922E+03 0.130E+03 0.237E+02 0.933E+03 -.225E+02 -.307E+02 -.105E+02 -.753E-03 -.228E-03 0.232E-02
0.809E+02 -.146E+03 -.684E+03 -.932E+02 0.169E+03 0.656E+03 0.124E+02 -.223E+02 0.276E+02 -.367E-03 0.201E-04 0.161E-02
-.107E+03 0.102E+03 -.913E+03 0.101E+03 -.136E+03 0.928E+03 0.659E+01 0.343E+02 -.153E+02 -.368E-03 0.312E-04 -.709E-03
0.147E+03 -.133E+03 -.854E+03 -.177E+03 0.152E+03 0.837E+03 0.295E+02 -.184E+02 0.168E+02 0.167E-02 -.232E-02 -.698E-04
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.107E-03 -.696E-03 -.222E-03
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.143E-03 -.295E-03 -.382E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.506E-03 0.105E-02 -.440E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.126E-04 0.288E-03 -.122E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.214E-03 -.527E-03 -.111E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.499E-04 -.219E-03 -.358E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.590E-04 0.228E-03 0.230E-04
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.377E-05 0.259E-03 -.176E-03
-.292E+02 0.402E+02 -.275E+02 0.347E+02 -.436E+02 0.228E+02 -.540E+01 0.335E+01 0.465E+01 0.105E-03 -.446E-04 0.153E-03
0.455E+02 0.540E+02 -.949E+02 -.512E+02 -.585E+02 0.915E+02 0.575E+01 0.460E+01 0.336E+01 0.115E-04 0.154E-03 0.241E-03
0.483E+02 -.767E+02 -.145E+03 -.535E+02 0.836E+02 0.145E+03 0.507E+01 -.668E+01 0.559E+00 0.652E-04 -.242E-03 0.176E-03
-.249E+02 0.746E+02 -.160E+03 0.272E+02 -.824E+02 0.160E+03 -.226E+01 0.776E+01 -.313E+00 -.816E-04 0.982E-04 0.311E-03
0.257E+02 -.438E+01 -.196E+03 -.299E+02 0.192E+01 0.202E+03 0.420E+01 0.253E+01 -.646E+01 -.219E-03 -.177E-03 0.493E-03
-.787E+02 -.513E+02 -.157E+03 0.852E+02 0.565E+02 0.158E+03 -.644E+01 -.524E+01 -.849E+00 -.145E-02 -.128E-02 -.204E-03
-.712E+01 -.832E+01 -.198E+03 0.971E+01 0.763E+01 0.206E+03 -.229E+01 0.530E+00 -.828E+01 0.215E-03 -.341E-03 -.104E-02
0.436E+02 -.730E+02 -.204E+03 -.462E+02 0.777E+02 0.211E+03 0.248E+01 -.462E+01 -.680E+01 0.287E-03 -.259E-03 0.402E-03
-----------------------------------------------------------------------------------------------
-.930E+02 -.819E+02 0.459E+02 0.398E-12 0.384E-12 0.995E-12 0.930E+02 0.818E+02 -.459E+02 0.339E-02 -.631E-02 0.909E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.039993 0.040284 0.018834
3.58959 1.21708 7.20073 -0.072238 -0.052107 0.016968
2.96856 0.87308 14.28015 -0.221599 0.011460 -0.106341
0.92656 3.88259 3.51145 -0.031485 0.001016 0.085942
0.85831 3.73111 10.84176 0.012592 0.338720 -0.451660
3.37277 3.62283 5.36114 0.017261 0.009578 0.060600
3.34008 3.42244 12.59197 -0.209950 0.115463 0.257400
1.20356 6.15965 8.95365 -0.045765 -0.120106 0.093233
3.64701 6.09212 7.18926 0.015748 0.010910 0.107795
3.10689 5.82953 14.42725 -0.450182 -0.105469 -0.904346
1.05408 8.74028 3.43899 0.009589 0.004227 0.096169
0.80825 8.54511 10.86511 0.254629 -0.101765 -0.091196
3.45220 8.50379 5.35799 -0.002537 -0.043158 0.079599
3.31927 8.19731 12.61961 -0.063669 -0.199253 0.214255
6.03615 1.69686 9.06506 0.073183 -0.091287 -0.245013
8.42030 0.97298 7.22532 0.081210 -0.001647 -0.017901
7.90797 1.19349 14.45576 0.155992 0.048252 -0.050059
5.76205 3.60490 3.48479 0.013076 0.025474 0.081978
5.79472 4.14746 10.80471 -0.117088 0.886038 -0.269317
8.20043 3.39586 5.38124 0.036343 0.003614 0.094348
8.11704 3.44692 12.56192 -0.065854 -0.009371 -0.008646
6.10805 6.62384 9.02796 -0.038852 -0.075270 0.081897
8.48264 5.90085 7.15209 0.007540 0.029362 0.077736
7.91770 6.40267 15.29647 -0.045790 -0.142443 0.039159
5.83325 8.48218 3.46283 0.001681 0.019320 0.089092
5.69748 9.02149 10.85720 0.454113 -0.668315 0.582246
8.29882 8.29484 5.30974 0.012511 -0.014723 0.121642
8.14303 8.33524 12.77684 -0.018282 0.095846 -0.054918
9.39723 3.78667 15.24185 -0.040765 -0.063724 0.074103
5.28929 2.14961 15.28853 -0.114154 0.289861 0.211882
5.90708 4.83683 16.87524 0.408363 -0.244584 -0.129117
0.64439 0.17696 2.42622 -0.009332 -0.008947 -0.034276
0.74100 0.30869 10.27768 -0.118330 0.003380 -0.065678
2.88448 2.37469 6.29324 -0.002940 0.038251 -0.015612
2.97454 1.84822 12.95751 0.027463 -0.034235 0.018038
1.45151 2.64674 2.52576 0.007880 0.005843 -0.044341
1.46876 2.72366 9.72716 -0.028812 -0.079950 -0.023397
4.02164 4.79926 6.28100 0.012060 -0.106490 -0.055645
3.46433 4.30960 13.96878 -0.074585 0.027238 -0.173221
4.47974 3.03892 4.31776 0.053893 -0.022462 -0.047460
4.31661 3.68215 11.26569 -0.427885 -0.630502 1.315235
2.11706 4.27240 4.55941 -0.068243 0.017997 -0.051093
1.88243 3.96256 12.05431 -0.048521 -0.039065 -0.079658
2.55190 0.71329 8.35220 0.042176 0.000334 -0.024818
1.47397 0.72006 14.92308 -0.002178 0.007633 -0.002674
0.08341 1.43866 7.87971 -0.020964 0.025188 -0.031396
8.72884 2.25581 15.41701 0.011115 0.034881 -0.007564
0.44175 5.09899 2.57529 0.007167 -0.001739 -0.020160
0.63773 5.16482 10.10864 -0.231365 0.095271 -0.312872
2.95125 7.26048 6.28911 -0.020977 0.082025 -0.064449
3.66411 6.71254 13.15741 -0.166328 0.075711 0.011180
1.56248 7.45987 2.50371 0.003856 -0.014556 -0.036768
1.35048 7.61258 9.66019 -0.038297 0.083006 0.036791
4.05657 9.69745 6.29069 0.018938 -0.059396 -0.037519
3.63324 9.19991 13.86485 0.036118 -0.002718 -0.071133
4.59099 7.91576 4.35308 0.059321 0.007271 -0.040229
4.23281 8.50859 11.33557 0.451764 0.250834 -0.528279
2.22236 9.13945 4.50719 -0.065455 0.020275 -0.052950
1.77008 8.44275 12.17461 0.042001 0.026997 0.061069
2.64685 5.65476 8.40204 0.030284 0.019749 -0.053718
0.22681 6.28753 7.66557 0.003593 0.040659 -0.048893
9.02604 5.28397 15.88436 0.099639 -0.126701 0.048579
5.38392 9.65427 2.45359 0.028832 -0.019215 -0.029999
5.55520 0.81078 10.34841 0.077182 -0.059013 0.263810
7.91224 1.92803 6.01403 -0.025090 0.060000 -0.022786
7.62074 1.95323 13.02545 -0.050846 -0.011117 0.041692
6.28554 2.33641 2.54176 -0.006215 -0.007321 -0.035978
6.36658 3.19261 9.61539 0.053672 -0.042169 0.207819
8.51294 4.36385 6.64820 -0.009727 -0.108121 -0.087031
8.92980 4.18729 13.73281 0.019330 0.031366 -0.027826
9.44878 3.23774 4.36018 0.094900 -0.018242 -0.077695
9.16950 3.21020 11.41731 1.217748 -0.293353 -1.830478
6.92645 3.97821 4.56292 -0.073227 0.020673 -0.051223
6.83042 4.25960 12.05829 -0.046683 -0.004160 -0.024757
7.34095 0.97883 8.43504 -0.112195 0.034277 0.079082
6.49345 0.99287 15.27779 0.146226 -0.096556 0.079949
4.89956 1.84076 7.92183 0.046094 0.016927 0.063745
3.84788 1.44842 15.53345 -0.136171 -0.053596 0.106286
5.34721 4.79373 2.48188 0.014492 0.009100 -0.048472
5.67529 5.67096 10.26805 -0.187878 0.017858 -0.299555
7.99725 6.80777 5.89551 -0.021192 0.073402 -0.064894
8.04858 6.99582 13.75110 -0.057537 0.097688 -0.157482
6.32564 7.19929 2.52386 0.009833 -0.000213 -0.033395
6.26555 8.12359 9.63228 -0.020925 0.122338 -0.043377
8.61515 9.23336 6.60173 0.004074 -0.070824 -0.057627
8.62335 9.53661 13.90882 -0.164673 0.036034 0.100387
9.54610 8.16156 4.28925 0.095742 -0.006237 -0.073643
9.07397 8.10290 11.39116 -0.863736 0.202328 1.906192
7.02883 8.89158 4.49465 -0.087383 0.052022 -0.076421
6.70832 8.85019 12.17037 -0.042816 -0.020081 -0.005642
7.51065 6.08997 8.43386 -0.017259 -0.011995 -0.013387
6.48603 5.65087 15.53738 -0.158456 -0.188033 0.329225
5.01577 6.66898 7.83504 -0.025351 0.017559 -0.070327
3.90838 6.01234 15.81254 0.294023 -0.085822 0.106695
5.39425 3.35758 16.35683 0.109461 0.168868 0.125201
5.29225 2.67885 13.73084 -0.090465 0.166630 -0.148321
8.09495 7.61182 16.38031 0.235921 0.142568 0.221075
1.17956 3.56266 15.75270 -0.075359 0.065115 -0.019064
1.55220 6.32803 14.60287 0.145534 -0.080384 0.031554
7.15376 4.39880 17.89993 0.041448 -0.040797 -0.171119
4.93031 5.66522 17.93589 -0.245175 0.013416 -0.496671
0.95210 1.12076 2.52247 -0.001207 -0.005852 0.005847
1.89314 2.93082 1.70904 0.006321 -0.011816 0.021006
0.88183 5.99330 2.57623 -0.001700 -0.010765 0.011497
1.99364 7.70856 1.66965 0.000783 -0.009096 0.036337
5.71907 0.84666 2.54068 0.000929 -0.015456 -0.011967
6.66177 2.60193 1.68657 0.001245 -0.005963 0.025660
5.72170 5.71592 2.54705 0.005237 -0.008980 0.008608
6.71525 7.45201 1.67072 0.007427 -0.012137 0.032597
5.97721 2.24804 13.17537 0.060807 -0.037613 -0.037178
0.79242 0.16365 14.49333 0.051689 0.035653 0.009482
7.49989 8.36963 16.28909 -0.098113 0.176525 0.024709
1.43209 2.61482 15.77688 -0.019522 0.034800 -0.011816
1.06840 6.00778 15.38916 -0.022836 0.060763 -0.046161
7.88670 5.02816 17.98450 0.111253 0.037811 -0.019582
5.20887 5.59013 18.85369 0.299658 -0.160587 0.395235
3.60171 6.54309 16.55719 -0.076808 0.069803 0.136732
-----------------------------------------------------------------------------------
total drift: 0.019714 -0.023121 0.060271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4160948123 eV
energy without entropy= -846.5569034229 energy(sigma->0) = -846.46303102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.121
4 0.627 0.982 0.504 2.113
5 0.622 0.992 0.526 2.140
6 0.619 0.975 0.509 2.103
7 0.605 0.922 0.467 1.995
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.989 0.504 2.124
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.526 2.150
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.470 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.233
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.942 0.467 2.029
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.912
29 0.622 0.951 0.469 2.041
30 0.624 0.974 0.496 2.095
31 0.612 0.920 0.446 1.978
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.971 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 2.992 0.006 4.234
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 2.997 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.988 0.006 4.229
51 1.239 2.985 0.006 4.230
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.248
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.978 0.008 4.228
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.228 2.966 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.944 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.979 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.239 2.965 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.239 2.995 0.010 4.244
95 1.227 2.994 0.004 4.225
96 1.246 2.982 0.011 4.239
97 1.243 2.961 0.011 4.216
98 1.246 2.955 0.011 4.211
99 1.244 2.958 0.010 4.212
100 1.246 2.947 0.011 4.203
101 1.246 2.954 0.011 4.211
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.163
117 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.27 16.08 363.48
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1077.438
User time (sec): 881.555
System time (sec): 195.883
Elapsed time (sec): 1078.147
Maximum memory used (kb): 946680.
Average memory used (kb): N/A
Minor page faults: 321333
Major page faults: 0
Voluntary context switches: 24848