iterations/neb0_image08_iter33_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 06:33:29
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 0.318 0.598 0.615- 94 1.62 39 1.63 51 1.64 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.123 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 1.64 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 0.607 0.496 0.720- 95 1.64 92 1.67 100 1.67 101 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 0.355 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 0.232 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.689 0.562- 14 1.61 10 1.64
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 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 0.520- 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 1.64 31 1.67
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.616 0.675- 117 0.98 10 1.62
95 0.553 0.345 0.698- 30 1.62 31 1.64
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 0.505 0.582 0.765- 116 0.97 31 1.67
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 0.109 0.617 0.657- 99 0.98
115 0.810 0.516 0.768- 100 0.97
116 0.535 0.573 0.805- 101 0.97
117 0.369 0.672 0.707- 94 0.98
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
0.304610620 0.089695260 0.609555060
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.342718570 0.351341990 0.537490840
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.318498270 0.598147210 0.615425690
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340593260 0.841096080 0.538700880
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.811500700 0.122572560 0.617048070
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832971740 0.353756360 0.536204780
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812653210 0.657183140 0.652944120
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835616800 0.855304340 0.545397880
0.964304940 0.388628320 0.650606530
0.542627430 0.220785980 0.652560190
0.607258700 0.495527400 0.720257020
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305253200 0.189687770 0.553158340
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355440890 0.442190010 0.596171550
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193088110 0.406636450 0.514531750
0.261885800 0.073200270 0.356510000
0.151304320 0.073897940 0.636961850
0.008559350 0.147641230 0.336342060
0.895750100 0.231517000 0.658077560
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375875810 0.688975120 0.561621510
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372854610 0.944292170 0.591809910
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181534250 0.866444990 0.519667650
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925898840 0.542059890 0.678023040
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781996330 0.200461950 0.556020380
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916380770 0.429741660 0.586182740
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700903860 0.437164700 0.514721440
0.753356380 0.100451130 0.360046030
0.666386650 0.102345210 0.652224360
0.502812360 0.188906410 0.338139770
0.394783170 0.148673870 0.663067010
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.825723920 0.717998180 0.586966170
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.884758000 0.978708740 0.593747620
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688373850 0.908240010 0.519514580
0.770772090 0.624976230 0.359995680
0.665616670 0.580143510 0.663458020
0.514737690 0.684396840 0.334435130
0.401685010 0.616184000 0.674577670
0.553214970 0.344759800 0.698213440
0.543043940 0.275114000 0.586072540
0.830835330 0.781278050 0.699253830
0.121013640 0.365704610 0.672392430
0.159226280 0.649400440 0.623344020
0.734490980 0.451343900 0.764062000
0.505303990 0.581594780 0.765304520
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
0.613331180 0.230676570 0.562435770
0.081359590 0.016825220 0.618646440
0.769660800 0.859001540 0.695310900
0.146952730 0.268386670 0.673422160
0.109476710 0.616648380 0.656876900
0.809523770 0.516259120 0.767628270
0.535133240 0.573269830 0.804829280
0.369395530 0.671703920 0.706857720
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
0.30461062 0.08969526 0.60955506
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34271857 0.35134199 0.53749084
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31849827 0.59814721 0.61542569
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34059326 0.84109608 0.53870088
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81150070 0.12257256 0.61704807
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83297174 0.35375636 0.53620478
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81265321 0.65718314 0.65294412
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83561680 0.85530434 0.54539788
0.96430494 0.38862832 0.65060653
0.54262743 0.22078598 0.65256019
0.60725870 0.49552740 0.72025702
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30525320 0.18968777 0.55315834
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35544089 0.44219001 0.59617155
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19308811 0.40663645 0.51453175
0.26188580 0.07320027 0.35651000
0.15130432 0.07389794 0.63696185
0.00855935 0.14764123 0.33634206
0.89575010 0.23151700 0.65807756
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37587581 0.68897512 0.56162151
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37285461 0.94429217 0.59180991
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18153425 0.86644499 0.51966765
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92589884 0.54205989 0.67802304
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78199633 0.20046195 0.55602038
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91638077 0.42974166 0.58618274
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70090386 0.43716470 0.51472144
0.75335638 0.10045113 0.36004603
0.66638665 0.10234521 0.65222436
0.50281236 0.18890641 0.33813977
0.39478317 0.14867387 0.66306701
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82572392 0.71799818 0.58696617
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88475800 0.97870874 0.59374762
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68837385 0.90824001 0.51951458
0.77077209 0.62497623 0.35999568
0.66561667 0.58014351 0.66345802
0.51473769 0.68439684 0.33443513
0.40168501 0.61618400 0.67457767
0.55321497 0.34475980 0.69821344
0.54304394 0.27511400 0.58607254
0.83083533 0.78127805 0.69925383
0.12101364 0.36570461 0.67239243
0.15922628 0.64940044 0.62334402
0.73449098 0.45134390 0.76406200
0.50530399 0.58159478 0.76530452
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
0.61333118 0.23067657 0.56243577
0.08135959 0.01682522 0.61864644
0.76966080 0.85900154 0.69531090
0.14695273 0.26838667 0.67342216
0.10947671 0.61664838 0.65687690
0.80952377 0.51625912 0.76762827
0.53513324 0.57326983 0.80482928
0.36939553 0.67170392 0.70685772
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96822336 0.87401932 14.28046089
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.33955942 3.42358878 12.59216340
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.10354906 5.82853782 14.41799613
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31884972 8.19590935 12.62051183
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90752250 1.19438625 14.45600473
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11674319 3.44711517 12.56203400
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91875293 6.40380281 15.29696590
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14251750 8.33435919 12.77740701
9.39649591 3.78691871 15.24220159
5.28753532 2.15140924 15.28797131
5.91732310 4.82857755 16.87395098
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97448486 1.84837833 12.95921658
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46352977 4.30884096 13.96691630
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88151233 3.96239569 12.05428519
2.55189904 0.71328685 8.35220220
1.47435771 0.72008517 14.92253839
0.08340505 1.43866339 7.87971415
8.72847561 2.25597573 15.41723049
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.66265417 6.71359404 13.15748902
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63321463 9.20148508 13.86473319
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76892782 8.44291724 12.17460741
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02225458 5.28200503 15.88450681
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62002248 1.95336539 13.02626754
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92950746 4.18754025 13.73290165
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82983150 4.25987273 12.05872919
7.34094564 0.97882796 8.43504318
6.49348476 0.99728448 15.28010359
4.89956454 1.84076451 7.92183033
3.84689354 1.44872576 15.53412173
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04611811 6.99640403 13.75125560
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62136507 9.53685115 13.91012924
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70773507 8.85018129 12.17102134
7.51064989 6.08996838 8.43386359
6.48598183 5.65310401 15.54328219
5.01576877 6.66898182 7.83503921
3.91414728 6.00429407 15.80378979
5.39070370 3.35944981 16.35752104
5.29159393 2.68079885 13.73031992
8.09592532 7.61302333 16.38189497
1.17919563 3.56354275 15.75259468
1.55155182 6.32796570 14.60350423
7.15711515 4.39803939 17.90020004
4.92384378 5.66724565 17.92930940
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
5.97649528 2.24778631 13.17656524
0.79279388 0.16395033 14.49345083
7.49982113 8.37038589 16.28952127
1.43195443 2.61524560 15.77671887
1.06677609 6.00881914 15.38910181
7.88825866 5.03059407 17.98374947
5.21450953 5.58612467 18.85528283
3.59950825 6.54529794 16.56003647
--------------------------------------------------------------------------------------------------------
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) : 0.4236093E+04 (-0.2386183E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -76195.78051156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89881471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00287512
eigenvalues EBANDS = -1929.00265111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.09338485 eV
energy without entropy = 4236.09050973 energy(sigma->0) = 4236.09242648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4664328E+04 (-0.4565100E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -76195.78051156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89881471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00982170
eigenvalues EBANDS = -6593.33731061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.23432806 eV
energy without entropy = -428.24414976 energy(sigma->0) = -428.23760196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5145975E+03 (-0.5124003E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -76195.78051156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89881471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11724812
eigenvalues EBANDS = -7108.04226261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.83185364 eV
energy without entropy = -942.94910176 energy(sigma->0) = -942.87093635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225819E+02 (-0.1221303E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -76195.78051156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89881471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12585241
eigenvalues EBANDS = -7120.30905966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09004640 eV
energy without entropy = -955.21589882 energy(sigma->0) = -955.13199721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4031911E+00 (-0.4026615E+00)
number of electron 560.0000513 magnetization
augmentation part 51.8858959 magnetization
Broyden mixing:
rms(total) = 0.81207E+01 rms(broyden)= 0.81151E+01
rms(prec ) = 0.84332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -76195.78051156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89881471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.12394951
eigenvalues EBANDS = -7120.71034784
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.49323748 eV
energy without entropy = -955.61718699 energy(sigma->0) = -955.53455398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1080129E+03 (-0.4709102E+02)
number of electron 560.0000428 magnetization
augmentation part 42.2473763 magnetization
Broyden mixing:
rms(total) = 0.37613E+01 rms(broyden)= 0.37589E+01
rms(prec ) = 0.37951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -77522.52468308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.72595722
PAW double counting = 45874.65975158 -45478.02287979
entropy T*S EENTRO = 0.09681214
eigenvalues EBANDS = -5746.04740273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.48033239 eV
energy without entropy = -847.57714453 energy(sigma->0) = -847.51260311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5832972E+00 (-0.1475232E+01)
number of electron 560.0000425 magnetization
augmentation part 41.5608971 magnetization
Broyden mixing:
rms(total) = 0.14767E+01 rms(broyden)= 0.14765E+01
rms(prec ) = 0.15059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
1.2634 1.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -77742.16695325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85105437
PAW double counting = 65441.13834353 -65044.18344685
entropy T*S EENTRO = 0.10469767
eigenvalues EBANDS = -5537.27284291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89703517 eV
energy without entropy = -847.00173284 energy(sigma->0) = -846.93193440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.3300126E+00 (-0.1333902E+00)
number of electron 560.0000427 magnetization
augmentation part 41.7488735 magnetization
Broyden mixing:
rms(total) = 0.61042E+00 rms(broyden)= 0.61027E+00
rms(prec ) = 0.63070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
1.0699 1.0699 2.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -77842.61839482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93694709
PAW double counting = 75811.28635985 -75414.33939278
entropy T*S EENTRO = 0.07926986
eigenvalues EBANDS = -5440.54392409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56702262 eV
energy without entropy = -846.64629248 energy(sigma->0) = -846.59344591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.5777979E-01 (-0.8921341E-01)
number of electron 560.0000428 magnetization
augmentation part 41.7370776 magnetization
Broyden mixing:
rms(total) = 0.13951E+00 rms(broyden)= 0.13935E+00
rms(prec ) = 0.15455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
2.5056 1.1329 1.1329 0.7899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -77958.15146058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.83680790
PAW double counting = 82743.39266045 -82346.90712777
entropy T*S EENTRO = 0.02235016
eigenvalues EBANDS = -5329.33458527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50924283 eV
energy without entropy = -846.53159299 energy(sigma->0) = -846.51669288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3949884E-01 (-0.2035330E-01)
number of electron 560.0000429 magnetization
augmentation part 41.6750206 magnetization
Broyden mixing:
rms(total) = 0.13145E+00 rms(broyden)= 0.13128E+00
rms(prec ) = 0.14633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.5364 1.1518 1.1518 0.7869 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -77996.92557951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10111986
PAW double counting = 83346.13184929 -82949.75869552
entropy T*S EENTRO = 0.07179460
eigenvalues EBANDS = -5291.72234498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46974399 eV
energy without entropy = -846.54153859 energy(sigma->0) = -846.49367552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.1711296E-01 (-0.1309294E-01)
number of electron 560.0000427 magnetization
augmentation part 41.6815887 magnetization
Broyden mixing:
rms(total) = 0.15186E+00 rms(broyden)= 0.15126E+00
rms(prec ) = 0.17019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
2.5347 1.2290 1.1079 0.8173 0.8173 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78009.76372411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24475541
PAW double counting = 83154.65007260 -82758.21833466
entropy T*S EENTRO = 0.11591293
eigenvalues EBANDS = -5279.11342548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45263103 eV
energy without entropy = -846.56854396 energy(sigma->0) = -846.49126868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2216932E-01 (-0.3752708E-02)
number of electron 560.0000427 magnetization
augmentation part 41.6759083 magnetization
Broyden mixing:
rms(total) = 0.80055E-01 rms(broyden)= 0.79696E-01
rms(prec ) = 0.90031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
2.5553 1.2952 1.1025 0.7667 0.7667 0.7112 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78014.74098187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30161148
PAW double counting = 83027.26451734 -82630.81546872
entropy T*S EENTRO = 0.12445363
eigenvalues EBANDS = -5274.19670585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43046171 eV
energy without entropy = -846.55491534 energy(sigma->0) = -846.47194625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.4022218E-02 (-0.5950131E-02)
number of electron 560.0000429 magnetization
augmentation part 41.6707459 magnetization
Broyden mixing:
rms(total) = 0.10287E+00 rms(broyden)= 0.10229E+00
rms(prec ) = 0.12046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.5641 1.5625 1.0554 0.9173 0.9173 0.7473 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78019.83356164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40651045
PAW double counting = 82954.41881134 -82557.96037949
entropy T*S EENTRO = 0.11996128
eigenvalues EBANDS = -5269.21793814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43448393 eV
energy without entropy = -846.55444520 energy(sigma->0) = -846.47447102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.1049688E-01 (-0.3196224E-02)
number of electron 560.0000427 magnetization
augmentation part 41.6705772 magnetization
Broyden mixing:
rms(total) = 0.62143E-01 rms(broyden)= 0.61390E-01
rms(prec ) = 0.73903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
2.5449 1.9935 0.9726 0.9726 0.7720 0.7720 0.7276 0.2351 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78033.43550938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49503893
PAW double counting = 82708.46989820 -82311.96579651
entropy T*S EENTRO = 0.13202193
eigenvalues EBANDS = -5255.75175249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42398705 eV
energy without entropy = -846.55600898 energy(sigma->0) = -846.46799436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.6470509E-03 (-0.2613775E-02)
number of electron 560.0000426 magnetization
augmentation part 41.6675113 magnetization
Broyden mixing:
rms(total) = 0.61598E-01 rms(broyden)= 0.61222E-01
rms(prec ) = 0.73141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.5583 2.1802 0.9917 0.9917 0.9349 0.8010 0.8010 0.3466 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78044.85849709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56989002
PAW double counting = 82502.54446436 -82106.00892728
entropy T*S EENTRO = 0.13643423
eigenvalues EBANDS = -5244.43881652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42334000 eV
energy without entropy = -846.55977423 energy(sigma->0) = -846.46881808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.3906053E-02 (-0.1035599E-02)
number of electron 560.0000426 magnetization
augmentation part 41.6695374 magnetization
Broyden mixing:
rms(total) = 0.46557E-01 rms(broyden)= 0.46336E-01
rms(prec ) = 0.57380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.5960 2.5960 1.0638 1.0638 0.9035 0.9035 0.8214 0.3713 0.3713 0.2426
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78051.81454511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60081121
PAW double counting = 82421.22821146 -82024.66632330
entropy T*S EENTRO = 0.13759271
eigenvalues EBANDS = -5237.53729319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41943394 eV
energy without entropy = -846.55702666 energy(sigma->0) = -846.46529818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.1143295E-02 (-0.9472562E-03)
number of electron 560.0000426 magnetization
augmentation part 41.6690971 magnetization
Broyden mixing:
rms(total) = 0.36545E-01 rms(broyden)= 0.36375E-01
rms(prec ) = 0.44242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0035
2.7138 2.5455 1.1056 1.1056 0.9093 0.9093 0.8099 0.6958 0.4770 0.2949
0.2374 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78063.22925910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65342444
PAW double counting = 82289.87521453 -81893.28578486
entropy T*S EENTRO = 0.14009819
eigenvalues EBANDS = -5226.20409612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41829065 eV
energy without entropy = -846.55838884 energy(sigma->0) = -846.46499005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2280867E-03 (-0.3578065E-03)
number of electron 560.0000427 magnetization
augmentation part 41.6703928 magnetization
Broyden mixing:
rms(total) = 0.14172E-01 rms(broyden)= 0.13935E-01
rms(prec ) = 0.19344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0262
2.8848 2.5594 1.1305 1.1305 1.0741 1.0741 0.8519 0.8519 0.4973 0.4973
0.3129 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78069.77636593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67537136
PAW double counting = 82302.54344082 -81905.94532313
entropy T*S EENTRO = 0.13948590
eigenvalues EBANDS = -5219.68678385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41806256 eV
energy without entropy = -846.55754846 energy(sigma->0) = -846.46455786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2943068E-02 (-0.3548627E-03)
number of electron 560.0000427 magnetization
augmentation part 41.6706300 magnetization
Broyden mixing:
rms(total) = 0.13287E-01 rms(broyden)= 0.13198E-01
rms(prec ) = 0.16892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
3.2213 2.5733 1.8248 1.0934 1.0934 1.0283 0.8886 0.8886 0.6016 0.6016
0.4252 0.3124 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78080.10380763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71199688
PAW double counting = 82315.26561567 -81918.66322606
entropy T*S EENTRO = 0.14044442
eigenvalues EBANDS = -5209.40414118
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42100563 eV
energy without entropy = -846.56145005 energy(sigma->0) = -846.46782044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3547221E-02 (-0.1577972E-03)
number of electron 560.0000427 magnetization
augmentation part 41.6699013 magnetization
Broyden mixing:
rms(total) = 0.12775E-01 rms(broyden)= 0.12758E-01
rms(prec ) = 0.14915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
3.7992 2.6104 1.9169 1.2155 1.1911 1.1911 0.8641 0.8641 0.7456 0.7456
0.5369 0.4596 0.3106 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78088.75282956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74032175
PAW double counting = 82341.33414311 -81944.73340084
entropy T*S EENTRO = 0.14235204
eigenvalues EBANDS = -5200.78725162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42455285 eV
energy without entropy = -846.56690490 energy(sigma->0) = -846.47200353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2515580E-02 (-0.1459303E-03)
number of electron 560.0000427 magnetization
augmentation part 41.6694089 magnetization
Broyden mixing:
rms(total) = 0.85219E-02 rms(broyden)= 0.84514E-02
rms(prec ) = 0.98960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
4.2125 2.5791 2.1610 1.2246 1.2246 1.1527 0.8791 0.8791 0.8377 0.7002
0.7002 0.5081 0.4696 0.3109 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78093.44588339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75115850
PAW double counting = 82352.38468568 -81955.78652095
entropy T*S EENTRO = 0.14365101
eigenvalues EBANDS = -5196.10627156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42706843 eV
energy without entropy = -846.57071944 energy(sigma->0) = -846.47495210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1166044E-02 (-0.2589125E-04)
number of electron 560.0000427 magnetization
augmentation part 41.6696933 magnetization
Broyden mixing:
rms(total) = 0.65444E-02 rms(broyden)= 0.65405E-02
rms(prec ) = 0.76251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
4.5357 2.6036 2.3349 1.2946 1.2946 1.1624 0.8999 0.8999 0.9213 0.8081
0.8081 0.6510 0.5747 0.4566 0.3108 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78095.17863161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75272375
PAW double counting = 82366.62695534 -81970.02973213
entropy T*S EENTRO = 0.14338384
eigenvalues EBANDS = -5194.37504595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42823448 eV
energy without entropy = -846.57161832 energy(sigma->0) = -846.47602909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1088790E-02 (-0.2111315E-04)
number of electron 560.0000427 magnetization
augmentation part 41.6694719 magnetization
Broyden mixing:
rms(total) = 0.29948E-02 rms(broyden)= 0.29784E-02
rms(prec ) = 0.36758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
5.3430 2.5949 2.4492 1.4099 1.2687 1.2687 0.9457 0.9457 0.9524 0.8880
0.8880 0.7157 0.7157 0.5180 0.4644 0.2382 0.2382 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78096.67182142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75396442
PAW double counting = 82378.20228105 -81981.60682824
entropy T*S EENTRO = 0.14312022
eigenvalues EBANDS = -5192.88215156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42932327 eV
energy without entropy = -846.57244348 energy(sigma->0) = -846.47703000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.8566603E-03 (-0.7944993E-05)
number of electron 560.0000427 magnetization
augmentation part 41.6695533 magnetization
Broyden mixing:
rms(total) = 0.17379E-02 rms(broyden)= 0.17238E-02
rms(prec ) = 0.21488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
6.0828 2.5540 2.5540 1.8095 1.0714 1.0714 1.1983 1.1983 1.0609 0.8931
0.8931 0.7632 0.7632 0.6422 0.5313 0.4614 0.2382 0.2382 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78097.88438175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75498058
PAW double counting = 82382.35967901 -81985.76482290
entropy T*S EENTRO = 0.14309788
eigenvalues EBANDS = -5191.67084503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43017993 eV
energy without entropy = -846.57327781 energy(sigma->0) = -846.47787922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.5019757E-03 (-0.2599069E-05)
number of electron 560.0000427 magnetization
augmentation part 41.6694550 magnetization
Broyden mixing:
rms(total) = 0.15961E-02 rms(broyden)= 0.15933E-02
rms(prec ) = 0.20062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
6.7379 2.9206 2.5408 1.9844 1.5643 1.1214 1.1214 1.0511 1.0511 0.9064
0.9064 0.8006 0.8006 0.8216 0.6561 0.5290 0.4617 0.2382 0.2382 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78098.58150992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75603082
PAW double counting = 82382.93971708 -81986.34539358
entropy T*S EENTRO = 0.14305438
eigenvalues EBANDS = -5190.97469294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43068190 eV
energy without entropy = -846.57373628 energy(sigma->0) = -846.47836669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2843608E-03 (-0.1811234E-05)
number of electron 560.0000427 magnetization
augmentation part 41.6694142 magnetization
Broyden mixing:
rms(total) = 0.10021E-02 rms(broyden)= 0.99361E-03
rms(prec ) = 0.11524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
7.2802 3.0730 2.5745 2.0202 2.0202 1.1675 1.1675 0.8994 0.8994 1.0925
1.0925 0.8143 0.8143 0.8370 0.8370 0.6742 0.5272 0.4619 0.2382 0.2382
0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78098.83734367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75552724
PAW double counting = 82383.28690966 -81986.69291663
entropy T*S EENTRO = 0.14283894
eigenvalues EBANDS = -5190.71809407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43096626 eV
energy without entropy = -846.57380520 energy(sigma->0) = -846.47857924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9942159E-04 (-0.1294167E-05)
number of electron 560.0000427 magnetization
augmentation part 41.6694253 magnetization
Broyden mixing:
rms(total) = 0.99194E-03 rms(broyden)= 0.99035E-03
rms(prec ) = 0.11103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
7.4479 3.2834 2.5486 2.1701 2.1701 1.2396 1.2396 1.1009 1.1009 0.8945
0.8945 0.8308 0.8308 0.8591 0.7270 0.7270 0.6069 0.5319 0.4616 0.2382
0.2382 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78098.98235628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75562231
PAW double counting = 82382.65277072 -81986.05861868
entropy T*S EENTRO = 0.14282917
eigenvalues EBANDS = -5190.57342520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43106568 eV
energy without entropy = -846.57389486 energy(sigma->0) = -846.47867541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3559837E-04 (-0.3540222E-06)
number of electron 560.0000427 magnetization
augmentation part 41.6694199 magnetization
Broyden mixing:
rms(total) = 0.89350E-03 rms(broyden)= 0.89329E-03
rms(prec ) = 0.10100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
7.5067 3.3069 2.5533 2.4078 2.4078 1.2976 1.2976 1.0838 1.0838 0.9061
0.9061 0.9311 0.9311 0.7987 0.7987 0.8207 0.8207 0.6618 0.5278 0.4618
0.2382 0.2382 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78098.98254620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75542637
PAW double counting = 82382.53206469 -81985.93800983
entropy T*S EENTRO = 0.14280308
eigenvalues EBANDS = -5190.57295167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43110128 eV
energy without entropy = -846.57390436 energy(sigma->0) = -846.47870231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2182060E-04 (-0.3747348E-06)
number of electron 560.0000427 magnetization
augmentation part 41.6694023 magnetization
Broyden mixing:
rms(total) = 0.28552E-03 rms(broyden)= 0.28009E-03
rms(prec ) = 0.32311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
7.7898 3.7965 2.6314 2.3231 2.0266 2.0266 1.1491 1.1491 1.1392 1.1392
0.9063 0.9063 0.9745 0.8512 0.8512 0.8582 0.8582 0.7468 0.6514 0.5282
0.4618 0.2382 0.2382 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78098.99674859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75563467
PAW double counting = 82381.64279300 -81985.04862816
entropy T*S EENTRO = 0.14284257
eigenvalues EBANDS = -5190.55912887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43112310 eV
energy without entropy = -846.57396567 energy(sigma->0) = -846.47873729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1505188E-04 (-0.2289892E-06)
number of electron 560.0000427 magnetization
augmentation part 41.6694022 magnetization
Broyden mixing:
rms(total) = 0.31988E-03 rms(broyden)= 0.31706E-03
rms(prec ) = 0.35912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
7.8260 3.9376 2.5473 2.5473 2.4574 1.5724 1.5724 1.2073 1.2073 1.0318
1.0318 0.9097 0.9097 0.8346 0.8346 0.9254 0.9254 0.7881 0.7881 0.6505
0.5282 0.4618 0.2382 0.2382 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78098.99537790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75566789
PAW double counting = 82380.89804648 -81984.30378341
entropy T*S EENTRO = 0.14283662
eigenvalues EBANDS = -5190.56064012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43113815 eV
energy without entropy = -846.57397478 energy(sigma->0) = -846.47875036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3097899E-05 (-0.9101701E-07)
number of electron 560.0000427 magnetization
augmentation part 41.6694022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.91494128
-Hartree energ DENC = -78098.98878738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75573084
PAW double counting = 82380.83508659 -81984.24081307
entropy T*S EENTRO = 0.14280604
eigenvalues EBANDS = -5190.56727656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43114125 eV
energy without entropy = -846.57394730 energy(sigma->0) = -846.47874327
--------------------------------------------------------------------------------------------------------
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 -90.0956 2 -90.1109 3 -90.1080 4 -89.9021 5 -89.9748
6 -90.0957 7 -90.2838 8 -90.0339 9 -90.0622 10 -89.6493
11 -89.9019 12 -90.2235 13 -90.0937 14 -90.0551 15 -90.2341
16 -90.0664 17 -91.0034 18 -89.9058 19 -90.2140 20 -90.0583
21 -90.2628 22 -90.0259 23 -89.9858 24 -90.4860 25 -89.9069
26 -90.3704 27 -90.0697 28 -91.0948 29 -90.6437 30 -90.4332
31 -90.2778 32 -75.4538 33 -76.0976 34 -75.9817 35 -75.9999
36 -76.4502 37 -75.9418 38 -75.9752 39 -75.5922 40 -75.9713
41 -76.1571 42 -75.9925 43 -75.6979 44 -75.9722 45 -76.2154
46 -75.9424 47 -76.4906 48 -75.4360 49 -75.9326 50 -75.9363
51 -75.8437 52 -76.4376 53 -76.0404 54 -75.9942 55 -76.1023
56 -75.9785 57 -76.1384 58 -75.9886 59 -76.1638 60 -75.9306
61 -75.8901 62 -76.3524 63 -75.4421 64 -76.2876 65 -75.9369
66 -76.7158 67 -76.4819 68 -76.2219 69 -75.9306 70 -76.4062
71 -75.9873 72 -76.2071 73 -75.9818 74 -76.3531 75 -76.0198
76 -76.5793 77 -76.0714 78 -76.1907 79 -75.4397 80 -75.9058
81 -75.9150 82 -76.4303 83 -76.4872 84 -76.0125 85 -75.9645
86 -76.7384 87 -75.9967 88 -76.3353 89 -75.9937 90 -76.2465
91 -75.9470 92 -75.9346 93 -75.9688 94 -75.9325 95 -76.2272
96 -76.2796 97 -76.1447 98 -76.1712 99 -75.6748 100 -75.7598
101 -76.0051 102 -38.9346 103 -40.6813 104 -38.9478 105 -40.6614
106 -38.9164 107 -40.7067 108 -38.9345 109 -40.7139 110 -40.2814
111 -40.1887 112 -40.4786 113 -40.0165 114 -39.8105 115 -40.0818
116 -40.2182 117 -39.9795
E-fermi : -2.2857 XC(G=0): -6.1311 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2241 2.00000
2 -21.6829 2.00000
3 -21.6500 2.00000
4 -21.5269 2.00000
5 -21.4972 2.00000
6 -21.3788 2.00000
7 -21.3743 2.00000
8 -21.3292 2.00000
9 -21.2971 2.00000
10 -21.2742 2.00000
11 -21.2601 2.00000
12 -21.2431 2.00000
13 -21.1805 2.00000
14 -21.0899 2.00000
15 -21.0334 2.00000
16 -20.9590 2.00000
17 -20.9125 2.00000
18 -20.9022 2.00000
19 -20.8380 2.00000
20 -20.8186 2.00000
21 -20.7639 2.00000
22 -20.7535 2.00000
23 -20.7313 2.00000
24 -20.6966 2.00000
25 -20.6035 2.00000
26 -20.5314 2.00000
27 -20.4466 2.00000
28 -20.4138 2.00000
29 -20.3516 2.00000
30 -20.3259 2.00000
31 -20.2901 2.00000
32 -20.2671 2.00000
33 -20.2421 2.00000
34 -20.1945 2.00000
35 -20.1648 2.00000
36 -20.1039 2.00000
37 -20.0986 2.00000
38 -20.0837 2.00000
39 -20.0431 2.00000
40 -20.0361 2.00000
41 -20.0047 2.00000
42 -19.9576 2.00000
43 -19.9286 2.00000
44 -19.8967 2.00000
45 -19.8790 2.00000
46 -19.8307 2.00000
47 -19.8100 2.00000
48 -19.7987 2.00000
49 -19.7704 2.00000
50 -19.7485 2.00000
51 -19.7292 2.00000
52 -19.7194 2.00000
53 -19.7012 2.00000
54 -19.6755 2.00000
55 -19.6722 2.00000
56 -19.6574 2.00000
57 -19.6531 2.00000
58 -19.6486 2.00000
59 -19.6273 2.00000
60 -19.6220 2.00000
61 -19.6155 2.00000
62 -19.6043 2.00000
63 -19.6011 2.00000
64 -19.5898 2.00000
65 -19.5740 2.00000
66 -19.5502 2.00000
67 -19.5364 2.00000
68 -19.5260 2.00000
69 -19.5165 2.00000
70 -19.3616 2.00000
71 -11.5332 2.00000
72 -11.1017 2.00000
73 -11.0224 2.00000
74 -10.7713 2.00000
75 -10.7565 2.00000
76 -10.7244 2.00000
77 -10.6974 2.00000
78 -10.6623 2.00000
79 -10.6147 2.00000
80 -10.4967 2.00000
81 -10.3348 2.00000
82 -9.9492 2.00000
83 -9.9329 2.00000
84 -9.8988 2.00000
85 -9.7792 2.00000
86 -9.7727 2.00000
87 -9.7443 2.00000
88 -9.7041 2.00000
89 -9.6811 2.00000
90 -9.5864 2.00000
91 -9.5458 2.00000
92 -9.2853 2.00000
93 -9.0305 2.00000
94 -8.8859 2.00000
95 -8.8679 2.00000
96 -8.7806 2.00000
97 -8.7332 2.00000
98 -8.7144 2.00000
99 -8.6358 2.00000
100 -8.6165 2.00000
101 -8.5596 2.00000
102 -8.4984 2.00000
103 -8.4227 2.00000
104 -8.3304 2.00000
105 -8.3050 2.00000
106 -8.2504 2.00000
107 -8.1842 2.00000
108 -8.1073 2.00000
109 -8.0230 2.00000
110 -8.0058 2.00000
111 -7.9974 2.00000
112 -7.9683 2.00000
113 -7.9042 2.00000
114 -7.8845 2.00000
115 -7.8615 2.00000
116 -7.8268 2.00000
117 -7.8054 2.00000
118 -7.7869 2.00000
119 -7.7586 2.00000
120 -7.7201 2.00000
121 -7.6918 2.00000
122 -7.6457 2.00000
123 -7.6440 2.00000
124 -7.5969 2.00000
125 -7.5771 2.00000
126 -7.5294 2.00000
127 -7.5109 2.00000
128 -7.4681 2.00000
129 -7.4588 2.00000
130 -7.4192 2.00000
131 -7.4038 2.00000
132 -7.3956 2.00000
133 -7.3419 2.00000
134 -7.3257 2.00000
135 -7.3183 2.00000
136 -7.2369 2.00000
137 -7.1820 2.00000
138 -7.1663 2.00000
139 -6.9910 2.00000
140 -6.9183 2.00000
141 -6.7367 2.00000
142 -6.3678 2.00000
143 -6.0599 2.00000
144 -5.8248 2.00000
145 -5.7200 2.00000
146 -5.6661 2.00000
147 -5.6424 2.00000
148 -5.5755 2.00000
149 -5.5097 2.00000
150 -5.4876 2.00000
151 -5.4281 2.00000
152 -5.4081 2.00000
153 -5.3775 2.00000
154 -5.3400 2.00000
155 -5.3200 2.00000
156 -5.2871 2.00000
157 -5.2729 2.00000
158 -5.2626 2.00000
159 -5.2338 2.00000
160 -5.2143 2.00000
161 -5.2064 2.00000
162 -5.1522 2.00000
163 -5.1219 2.00000
164 -5.1137 2.00000
165 -5.0975 2.00000
166 -5.0847 2.00000
167 -5.0640 2.00000
168 -4.9891 2.00000
169 -4.9496 2.00000
170 -4.9400 2.00000
171 -4.9129 2.00000
172 -4.9041 2.00000
173 -4.8752 2.00000
174 -4.8364 2.00000
175 -4.8189 2.00000
176 -4.8120 2.00000
177 -4.7840 2.00000
178 -4.7505 2.00000
179 -4.7040 2.00000
180 -4.6930 2.00000
181 -4.6697 2.00000
182 -4.6415 2.00000
183 -4.6368 2.00000
184 -4.6222 2.00000
185 -4.5742 2.00000
186 -4.5576 2.00000
187 -4.5430 2.00000
188 -4.5343 2.00000
189 -4.5258 2.00000
190 -4.5079 2.00000
191 -4.4975 2.00000
192 -4.4372 2.00000
193 -4.4219 2.00000
194 -4.4056 2.00000
195 -4.3929 2.00000
196 -4.3892 2.00000
197 -4.3379 2.00000
198 -4.3318 2.00000
199 -4.3126 2.00000
200 -4.2748 2.00000
201 -4.2390 2.00000
202 -4.2068 2.00000
203 -4.1741 2.00000
204 -4.1576 2.00000
205 -4.1394 2.00000
206 -4.1253 2.00000
207 -4.0998 2.00000
208 -4.0803 2.00000
209 -4.0647 2.00000
210 -4.0467 2.00000
211 -4.0373 2.00000
212 -4.0138 2.00000
213 -3.9763 2.00000
214 -3.9160 2.00000
215 -3.8794 2.00000
216 -3.8605 2.00000
217 -3.8461 2.00000
218 -3.7956 2.00000
219 -3.7786 2.00000
220 -3.7649 2.00000
221 -3.7479 2.00000
222 -3.7420 2.00000
223 -3.7202 2.00000
224 -3.6831 2.00000
225 -3.6512 2.00000
226 -3.6244 2.00000
227 -3.6119 2.00000
228 -3.5932 2.00000
229 -3.5826 2.00000
230 -3.5652 2.00000
231 -3.5535 2.00000
232 -3.5500 2.00000
233 -3.5342 2.00000
234 -3.5065 2.00000
235 -3.4731 2.00000
236 -3.4320 2.00000
237 -3.4136 2.00000
238 -3.4021 2.00000
239 -3.3870 2.00000
240 -3.3583 2.00000
241 -3.3486 2.00000
242 -3.3194 2.00000
243 -3.2856 2.00000
244 -3.2715 2.00000
245 -3.2419 2.00000
246 -3.1982 2.00000
247 -3.1699 2.00000
248 -3.1659 2.00000
249 -3.1540 2.00000
250 -3.1362 2.00000
251 -3.1133 2.00000
252 -3.1070 2.00000
253 -3.0684 2.00000
254 -3.0545 2.00000
255 -3.0397 2.00000
256 -3.0071 2.00000
257 -2.9821 2.00001
258 -2.9495 2.00003
259 -2.9480 2.00003
260 -2.9410 2.00004
261 -2.9301 2.00005
262 -2.8936 2.00015
263 -2.8723 2.00027
264 -2.8548 2.00043
265 -2.8469 2.00053
266 -2.7870 2.00225
267 -2.7487 2.00508
268 -2.7287 2.00751
269 -2.6960 2.01348
270 -2.6606 2.02344
271 -2.6542 2.02569
272 -2.5905 2.05312
273 -2.5332 2.07086
274 -2.5230 2.07044
275 -2.4888 2.05338
276 -2.4718 2.03266
277 -2.4402 1.96537
278 -2.4214 1.90430
279 -2.3868 1.74632
280 -2.3773 1.69259
281 2.6772 -0.00000
282 3.1251 0.00000
283 3.6524 0.00000
284 4.0278 0.00000
285 4.3832 0.00000
286 4.4039 0.00000
287 4.5053 0.00000
288 4.5896 0.00000
289 4.6519 0.00000
290 4.8263 0.00000
291 4.9689 0.00000
292 5.0364 0.00000
293 5.1156 0.00000
294 5.2751 0.00000
295 5.3030 0.00000
296 5.3623 0.00000
297 5.3913 0.00000
298 5.4450 0.00000
299 5.5240 0.00000
300 5.5438 0.00000
301 5.5811 0.00000
302 5.7017 0.00000
303 5.7706 0.00000
304 5.8207 0.00000
305 5.8649 0.00000
306 5.9321 0.00000
307 6.0105 0.00000
308 6.1062 0.00000
309 6.1435 0.00000
310 6.2233 0.00000
311 6.2389 0.00000
312 6.2885 0.00000
313 6.3331 0.00000
314 6.3712 0.00000
315 6.4137 0.00000
316 6.4410 0.00000
317 6.4718 0.00000
318 6.4927 0.00000
319 6.5519 0.00000
320 6.5596 0.00000
321 6.6095 0.00000
322 6.6207 0.00000
323 6.6362 0.00000
324 6.6957 0.00000
325 6.7128 0.00000
326 6.7612 0.00000
327 6.7993 0.00000
328 6.8164 0.00000
329 6.8685 0.00000
330 6.8766 0.00000
331 6.9085 0.00000
332 6.9390 0.00000
333 6.9607 0.00000
334 7.0003 0.00000
335 7.0269 0.00000
336 7.0628 0.00000
337 7.1056 0.00000
338 7.1226 0.00000
339 7.1540 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2062 2.00000
2 -21.7354 2.00000
3 -21.5992 2.00000
4 -21.5230 2.00000
5 -21.4512 2.00000
6 -21.4454 2.00000
7 -21.4091 2.00000
8 -21.3353 2.00000
9 -21.2739 2.00000
10 -21.2397 2.00000
11 -21.2146 2.00000
12 -21.1896 2.00000
13 -21.1575 2.00000
14 -21.1249 2.00000
15 -21.1141 2.00000
16 -21.0934 2.00000
17 -21.0251 2.00000
18 -20.9987 2.00000
19 -20.8053 2.00000
20 -20.7556 2.00000
21 -20.7399 2.00000
22 -20.7218 2.00000
23 -20.6676 2.00000
24 -20.6220 2.00000
25 -20.5028 2.00000
26 -20.4837 2.00000
27 -20.4618 2.00000
28 -20.4269 2.00000
29 -20.4166 2.00000
30 -20.3710 2.00000
31 -20.2822 2.00000
32 -20.2498 2.00000
33 -20.1690 2.00000
34 -20.1581 2.00000
35 -20.1551 2.00000
36 -20.1357 2.00000
37 -20.1344 2.00000
38 -20.0724 2.00000
39 -20.0392 2.00000
40 -20.0195 2.00000
41 -19.9753 2.00000
42 -19.9453 2.00000
43 -19.9048 2.00000
44 -19.8854 2.00000
45 -19.8747 2.00000
46 -19.8387 2.00000
47 -19.8315 2.00000
48 -19.7863 2.00000
49 -19.7779 2.00000
50 -19.7607 2.00000
51 -19.7524 2.00000
52 -19.7150 2.00000
53 -19.7107 2.00000
54 -19.6962 2.00000
55 -19.6744 2.00000
56 -19.6632 2.00000
57 -19.6557 2.00000
58 -19.6551 2.00000
59 -19.6379 2.00000
60 -19.6337 2.00000
61 -19.6268 2.00000
62 -19.6148 2.00000
63 -19.6097 2.00000
64 -19.5999 2.00000
65 -19.5907 2.00000
66 -19.5544 2.00000
67 -19.5301 2.00000
68 -19.5267 2.00000
69 -19.5187 2.00000
70 -19.3589 2.00000
71 -11.3074 2.00000
72 -11.2089 2.00000
73 -11.0105 2.00000
74 -10.9121 2.00000
75 -10.8489 2.00000
76 -10.6983 2.00000
77 -10.5056 2.00000
78 -10.4985 2.00000
79 -10.4562 2.00000
80 -10.4181 2.00000
81 -10.3639 2.00000
82 -10.3295 2.00000
83 -10.3202 2.00000
84 -10.1855 2.00000
85 -9.8487 2.00000
86 -9.8007 2.00000
87 -9.7819 2.00000
88 -9.6743 2.00000
89 -9.3649 2.00000
90 -9.1464 2.00000
91 -9.1135 2.00000
92 -9.0702 2.00000
93 -9.0656 2.00000
94 -9.0547 2.00000
95 -8.9964 2.00000
96 -8.9206 2.00000
97 -8.8854 2.00000
98 -8.7873 2.00000
99 -8.7178 2.00000
100 -8.6811 2.00000
101 -8.6300 2.00000
102 -8.5231 2.00000
103 -8.3769 2.00000
104 -8.3489 2.00000
105 -8.2847 2.00000
106 -8.2191 2.00000
107 -8.1435 2.00000
108 -8.0808 2.00000
109 -8.0467 2.00000
110 -8.0108 2.00000
111 -7.9944 2.00000
112 -7.9861 2.00000
113 -7.9291 2.00000
114 -7.8527 2.00000
115 -7.8353 2.00000
116 -7.8121 2.00000
117 -7.7982 2.00000
118 -7.7671 2.00000
119 -7.7410 2.00000
120 -7.7089 2.00000
121 -7.6698 2.00000
122 -7.6126 2.00000
123 -7.5958 2.00000
124 -7.5738 2.00000
125 -7.5549 2.00000
126 -7.5405 2.00000
127 -7.5010 2.00000
128 -7.4995 2.00000
129 -7.4752 2.00000
130 -7.4480 2.00000
131 -7.3993 2.00000
132 -7.3873 2.00000
133 -7.3558 2.00000
134 -7.3332 2.00000
135 -7.3246 2.00000
136 -7.2793 2.00000
137 -7.2332 2.00000
138 -7.2213 2.00000
139 -6.9696 2.00000
140 -6.8922 2.00000
141 -6.7223 2.00000
142 -6.4165 2.00000
143 -5.9848 2.00000
144 -5.8539 2.00000
145 -5.6940 2.00000
146 -5.6922 2.00000
147 -5.6753 2.00000
148 -5.5937 2.00000
149 -5.5543 2.00000
150 -5.4638 2.00000
151 -5.4506 2.00000
152 -5.4083 2.00000
153 -5.3867 2.00000
154 -5.3549 2.00000
155 -5.3128 2.00000
156 -5.2686 2.00000
157 -5.2225 2.00000
158 -5.2082 2.00000
159 -5.1996 2.00000
160 -5.1735 2.00000
161 -5.1581 2.00000
162 -5.1253 2.00000
163 -5.1094 2.00000
164 -5.0925 2.00000
165 -5.0609 2.00000
166 -5.0577 2.00000
167 -5.0379 2.00000
168 -5.0043 2.00000
169 -4.9657 2.00000
170 -4.9578 2.00000
171 -4.9542 2.00000
172 -4.9252 2.00000
173 -4.9152 2.00000
174 -4.8879 2.00000
175 -4.8710 2.00000
176 -4.8545 2.00000
177 -4.8305 2.00000
178 -4.7561 2.00000
179 -4.7428 2.00000
180 -4.7212 2.00000
181 -4.6910 2.00000
182 -4.6623 2.00000
183 -4.6221 2.00000
184 -4.6024 2.00000
185 -4.5821 2.00000
186 -4.5483 2.00000
187 -4.5463 2.00000
188 -4.5242 2.00000
189 -4.5042 2.00000
190 -4.4604 2.00000
191 -4.4533 2.00000
192 -4.4301 2.00000
193 -4.4231 2.00000
194 -4.4029 2.00000
195 -4.3829 2.00000
196 -4.3576 2.00000
197 -4.3237 2.00000
198 -4.2819 2.00000
199 -4.2727 2.00000
200 -4.2613 2.00000
201 -4.2444 2.00000
202 -4.1995 2.00000
203 -4.1735 2.00000
204 -4.1227 2.00000
205 -4.1102 2.00000
206 -4.1020 2.00000
207 -4.0856 2.00000
208 -4.0418 2.00000
209 -4.0357 2.00000
210 -4.0127 2.00000
211 -3.9920 2.00000
212 -3.9645 2.00000
213 -3.9553 2.00000
214 -3.9420 2.00000
215 -3.9337 2.00000
216 -3.9046 2.00000
217 -3.8834 2.00000
218 -3.8312 2.00000
219 -3.7870 2.00000
220 -3.7822 2.00000
221 -3.7610 2.00000
222 -3.7532 2.00000
223 -3.7239 2.00000
224 -3.7197 2.00000
225 -3.7023 2.00000
226 -3.6805 2.00000
227 -3.6576 2.00000
228 -3.6237 2.00000
229 -3.6114 2.00000
230 -3.5924 2.00000
231 -3.5849 2.00000
232 -3.5615 2.00000
233 -3.5407 2.00000
234 -3.5100 2.00000
235 -3.4871 2.00000
236 -3.4713 2.00000
237 -3.4347 2.00000
238 -3.4192 2.00000
239 -3.3892 2.00000
240 -3.3726 2.00000
241 -3.3453 2.00000
242 -3.2648 2.00000
243 -3.2542 2.00000
244 -3.2283 2.00000
245 -3.2133 2.00000
246 -3.1928 2.00000
247 -3.1841 2.00000
248 -3.1684 2.00000
249 -3.1536 2.00000
250 -3.1326 2.00000
251 -3.1088 2.00000
252 -3.0623 2.00000
253 -3.0559 2.00000
254 -3.0355 2.00000
255 -3.0047 2.00000
256 -2.9975 2.00001
257 -2.9718 2.00001
258 -2.9571 2.00002
259 -2.9423 2.00004
260 -2.9204 2.00007
261 -2.9129 2.00009
262 -2.8975 2.00013
263 -2.8637 2.00034
264 -2.8393 2.00064
265 -2.8061 2.00145
266 -2.7795 2.00266
267 -2.7611 2.00394
268 -2.7217 2.00857
269 -2.7073 2.01109
270 -2.6920 2.01442
271 -2.6033 2.04724
272 -2.5892 2.05373
273 -2.5712 2.06141
274 -2.5286 2.07088
275 -2.5105 2.06738
276 -2.4832 2.04757
277 -2.4711 2.03171
278 -2.4379 1.95875
279 -2.4276 1.92653
280 -2.3924 1.77615
281 2.9528 -0.00000
282 3.5314 0.00000
283 3.6264 0.00000
284 3.7583 0.00000
285 4.0498 0.00000
286 4.2233 0.00000
287 4.4515 0.00000
288 4.6700 0.00000
289 4.7286 0.00000
290 4.7534 0.00000
291 4.8023 0.00000
292 4.8752 0.00000
293 5.0471 0.00000
294 5.1150 0.00000
295 5.1918 0.00000
296 5.2721 0.00000
297 5.4500 0.00000
298 5.5709 0.00000
299 5.6356 0.00000
300 5.6523 0.00000
301 5.7592 0.00000
302 5.7772 0.00000
303 5.8265 0.00000
304 5.8701 0.00000
305 5.9413 0.00000
306 5.9786 0.00000
307 6.0236 0.00000
308 6.1029 0.00000
309 6.1621 0.00000
310 6.2126 0.00000
311 6.2249 0.00000
312 6.2431 0.00000
313 6.2811 0.00000
314 6.3438 0.00000
315 6.4025 0.00000
316 6.4594 0.00000
317 6.4927 0.00000
318 6.5372 0.00000
319 6.5788 0.00000
320 6.6065 0.00000
321 6.6495 0.00000
322 6.6694 0.00000
323 6.7101 0.00000
324 6.7340 0.00000
325 6.7707 0.00000
326 6.8224 0.00000
327 6.8352 0.00000
328 6.8568 0.00000
329 6.8675 0.00000
330 6.9043 0.00000
331 6.9270 0.00000
332 6.9474 0.00000
333 6.9640 0.00000
334 6.9924 0.00000
335 7.0187 0.00000
336 7.0352 0.00000
337 7.0724 0.00000
338 7.1160 0.00000
339 7.1472 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.2125 2.00000
2 -21.6845 2.00000
3 -21.5931 2.00000
4 -21.5416 2.00000
5 -21.4977 2.00000
6 -21.4489 2.00000
7 -21.4265 2.00000
8 -21.3027 2.00000
9 -21.2439 2.00000
10 -21.2208 2.00000
11 -21.2038 2.00000
12 -21.1996 2.00000
13 -21.1839 2.00000
14 -21.1277 2.00000
15 -21.1149 2.00000
16 -21.1017 2.00000
17 -21.0972 2.00000
18 -20.9023 2.00000
19 -20.8349 2.00000
20 -20.8156 2.00000
21 -20.7553 2.00000
22 -20.7052 2.00000
23 -20.6472 2.00000
24 -20.5618 2.00000
25 -20.5248 2.00000
26 -20.4920 2.00000
27 -20.4643 2.00000
28 -20.4133 2.00000
29 -20.3979 2.00000
30 -20.3898 2.00000
31 -20.3026 2.00000
32 -20.2236 2.00000
33 -20.2054 2.00000
34 -20.1797 2.00000
35 -20.1775 2.00000
36 -20.1721 2.00000
37 -20.0935 2.00000
38 -20.0578 2.00000
39 -20.0359 2.00000
40 -19.9944 2.00000
41 -19.9640 2.00000
42 -19.9439 2.00000
43 -19.9107 2.00000
44 -19.8847 2.00000
45 -19.8536 2.00000
46 -19.8402 2.00000
47 -19.8141 2.00000
48 -19.7895 2.00000
49 -19.7692 2.00000
50 -19.7412 2.00000
51 -19.7286 2.00000
52 -19.7143 2.00000
53 -19.7047 2.00000
54 -19.6956 2.00000
55 -19.6801 2.00000
56 -19.6578 2.00000
57 -19.6537 2.00000
58 -19.6493 2.00000
59 -19.6459 2.00000
60 -19.6339 2.00000
61 -19.6104 2.00000
62 -19.5983 2.00000
63 -19.5938 2.00000
64 -19.5880 2.00000
65 -19.5873 2.00000
66 -19.5763 2.00000
67 -19.5732 2.00000
68 -19.5709 2.00000
69 -19.5560 2.00000
70 -19.3557 2.00000
71 -11.3376 2.00000
72 -11.2631 2.00000
73 -11.0384 2.00000
74 -10.9072 2.00000
75 -10.7288 2.00000
76 -10.6544 2.00000
77 -10.5506 2.00000
78 -10.4601 2.00000
79 -10.4242 2.00000
80 -10.3626 2.00000
81 -10.3574 2.00000
82 -10.3483 2.00000
83 -10.3146 2.00000
84 -10.2738 2.00000
85 -9.8955 2.00000
86 -9.8780 2.00000
87 -9.7008 2.00000
88 -9.6868 2.00000
89 -9.2889 2.00000
90 -9.1565 2.00000
91 -9.1322 2.00000
92 -9.0855 2.00000
93 -9.0509 2.00000
94 -9.0373 2.00000
95 -8.9738 2.00000
96 -8.9612 2.00000
97 -8.9214 2.00000
98 -8.7299 2.00000
99 -8.6747 2.00000
100 -8.4979 2.00000
101 -8.4803 2.00000
102 -8.4316 2.00000
103 -8.3986 2.00000
104 -8.3734 2.00000
105 -8.3643 2.00000
106 -8.2807 2.00000
107 -8.2677 2.00000
108 -8.2387 2.00000
109 -8.2064 2.00000
110 -8.0997 2.00000
111 -8.0029 2.00000
112 -7.9581 2.00000
113 -7.9293 2.00000
114 -7.8698 2.00000
115 -7.8499 2.00000
116 -7.8098 2.00000
117 -7.7766 2.00000
118 -7.7680 2.00000
119 -7.7173 2.00000
120 -7.6662 2.00000
121 -7.6542 2.00000
122 -7.6210 2.00000
123 -7.5883 2.00000
124 -7.5706 2.00000
125 -7.5683 2.00000
126 -7.5499 2.00000
127 -7.5351 2.00000
128 -7.5117 2.00000
129 -7.4641 2.00000
130 -7.4539 2.00000
131 -7.4218 2.00000
132 -7.3939 2.00000
133 -7.3838 2.00000
134 -7.3117 2.00000
135 -7.2855 2.00000
136 -7.2683 2.00000
137 -7.2432 2.00000
138 -7.1805 2.00000
139 -6.9642 2.00000
140 -6.9302 2.00000
141 -6.7405 2.00000
142 -6.3626 2.00000
143 -6.0110 2.00000
144 -5.8389 2.00000
145 -5.6866 2.00000
146 -5.6291 2.00000
147 -5.5156 2.00000
148 -5.4820 2.00000
149 -5.4768 2.00000
150 -5.4562 2.00000
151 -5.4189 2.00000
152 -5.4084 2.00000
153 -5.3814 2.00000
154 -5.3712 2.00000
155 -5.3475 2.00000
156 -5.3119 2.00000
157 -5.3088 2.00000
158 -5.2810 2.00000
159 -5.2252 2.00000
160 -5.2139 2.00000
161 -5.1927 2.00000
162 -5.1419 2.00000
163 -5.1254 2.00000
164 -5.0833 2.00000
165 -5.0453 2.00000
166 -5.0398 2.00000
167 -5.0145 2.00000
168 -4.9959 2.00000
169 -4.9534 2.00000
170 -4.9433 2.00000
171 -4.9278 2.00000
172 -4.9102 2.00000
173 -4.8950 2.00000
174 -4.8828 2.00000
175 -4.8519 2.00000
176 -4.7976 2.00000
177 -4.7728 2.00000
178 -4.7459 2.00000
179 -4.7348 2.00000
180 -4.6998 2.00000
181 -4.6794 2.00000
182 -4.6663 2.00000
183 -4.6441 2.00000
184 -4.6365 2.00000
185 -4.5999 2.00000
186 -4.5923 2.00000
187 -4.5901 2.00000
188 -4.5603 2.00000
189 -4.5411 2.00000
190 -4.5174 2.00000
191 -4.4876 2.00000
192 -4.4654 2.00000
193 -4.4379 2.00000
194 -4.4084 2.00000
195 -4.3973 2.00000
196 -4.3617 2.00000
197 -4.3333 2.00000
198 -4.3137 2.00000
199 -4.2877 2.00000
200 -4.2356 2.00000
201 -4.2153 2.00000
202 -4.1881 2.00000
203 -4.1430 2.00000
204 -4.1276 2.00000
205 -4.1078 2.00000
206 -4.0887 2.00000
207 -4.0709 2.00000
208 -4.0492 2.00000
209 -4.0378 2.00000
210 -4.0116 2.00000
211 -3.9954 2.00000
212 -3.9695 2.00000
213 -3.9405 2.00000
214 -3.9164 2.00000
215 -3.9100 2.00000
216 -3.8931 2.00000
217 -3.8565 2.00000
218 -3.8470 2.00000
219 -3.8232 2.00000
220 -3.7951 2.00000
221 -3.7894 2.00000
222 -3.7572 2.00000
223 -3.7438 2.00000
224 -3.7293 2.00000
225 -3.6853 2.00000
226 -3.6542 2.00000
227 -3.6527 2.00000
228 -3.6404 2.00000
229 -3.6062 2.00000
230 -3.5724 2.00000
231 -3.5456 2.00000
232 -3.5380 2.00000
233 -3.5177 2.00000
234 -3.5040 2.00000
235 -3.4474 2.00000
236 -3.4348 2.00000
237 -3.4282 2.00000
238 -3.4088 2.00000
239 -3.3545 2.00000
240 -3.3389 2.00000
241 -3.3205 2.00000
242 -3.2605 2.00000
243 -3.2567 2.00000
244 -3.2474 2.00000
245 -3.2068 2.00000
246 -3.1922 2.00000
247 -3.1861 2.00000
248 -3.1735 2.00000
249 -3.1432 2.00000
250 -3.1346 2.00000
251 -3.1233 2.00000
252 -3.1019 2.00000
253 -3.0829 2.00000
254 -3.0742 2.00000
255 -3.0411 2.00000
256 -3.0335 2.00000
257 -3.0075 2.00000
258 -2.9745 2.00001
259 -2.9571 2.00002
260 -2.9477 2.00003
261 -2.8954 2.00014
262 -2.8797 2.00022
263 -2.8598 2.00038
264 -2.8415 2.00061
265 -2.8075 2.00140
266 -2.7921 2.00200
267 -2.7753 2.00291
268 -2.7298 2.00735
269 -2.7275 2.00769
270 -2.6913 2.01459
271 -2.6131 2.04271
272 -2.5880 2.05423
273 -2.5801 2.05775
274 -2.5385 2.07046
275 -2.4986 2.06124
276 -2.4780 2.04141
277 -2.4317 1.93996
278 -2.4209 1.90251
279 -2.4114 1.86508
280 -2.4022 1.82411
281 3.1711 0.00000
282 3.3570 0.00000
283 3.6016 0.00000
284 3.6186 0.00000
285 4.0917 0.00000
286 4.2202 0.00000
287 4.3927 0.00000
288 4.6175 0.00000
289 4.6813 0.00000
290 4.7253 0.00000
291 4.8551 0.00000
292 4.9099 0.00000
293 5.0910 0.00000
294 5.1269 0.00000
295 5.2865 0.00000
296 5.3366 0.00000
297 5.4905 0.00000
298 5.5638 0.00000
299 5.6359 0.00000
300 5.6597 0.00000
301 5.7295 0.00000
302 5.7396 0.00000
303 5.7883 0.00000
304 5.8458 0.00000
305 5.9100 0.00000
306 5.9510 0.00000
307 6.0048 0.00000
308 6.0840 0.00000
309 6.1465 0.00000
310 6.1690 0.00000
311 6.2290 0.00000
312 6.2686 0.00000
313 6.3183 0.00000
314 6.4191 0.00000
315 6.4468 0.00000
316 6.4815 0.00000
317 6.5011 0.00000
318 6.5207 0.00000
319 6.5589 0.00000
320 6.5639 0.00000
321 6.6029 0.00000
322 6.6733 0.00000
323 6.6816 0.00000
324 6.7208 0.00000
325 6.7255 0.00000
326 6.7781 0.00000
327 6.8414 0.00000
328 6.8746 0.00000
329 6.8880 0.00000
330 6.9080 0.00000
331 6.9372 0.00000
332 6.9709 0.00000
333 7.0057 0.00000
334 7.0182 0.00000
335 7.0524 0.00000
336 7.0878 0.00000
337 7.1178 0.00000
338 7.1310 0.00000
339 7.1617 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1959 2.00000
2 -21.7066 2.00000
3 -21.5550 2.00000
4 -21.5246 2.00000
5 -21.4718 2.00000
6 -21.4179 2.00000
7 -21.3977 2.00000
8 -21.3718 2.00000
9 -21.3604 2.00000
10 -21.3275 2.00000
11 -21.2738 2.00000
12 -21.2194 2.00000
13 -21.1588 2.00000
14 -21.0987 2.00000
15 -21.0629 2.00000
16 -21.0458 2.00000
17 -20.9721 2.00000
18 -20.9244 2.00000
19 -20.8977 2.00000
20 -20.8000 2.00000
21 -20.7642 2.00000
22 -20.7568 2.00000
23 -20.6581 2.00000
24 -20.5792 2.00000
25 -20.5443 2.00000
26 -20.5134 2.00000
27 -20.4449 2.00000
28 -20.4015 2.00000
29 -20.3460 2.00000
30 -20.3093 2.00000
31 -20.2668 2.00000
32 -20.2295 2.00000
33 -20.2178 2.00000
34 -20.1763 2.00000
35 -20.1283 2.00000
36 -20.0937 2.00000
37 -20.0423 2.00000
38 -20.0149 2.00000
39 -19.9991 2.00000
40 -19.9919 2.00000
41 -19.9843 2.00000
42 -19.9762 2.00000
43 -19.9602 2.00000
44 -19.9308 2.00000
45 -19.8764 2.00000
46 -19.8416 2.00000
47 -19.8124 2.00000
48 -19.7951 2.00000
49 -19.7839 2.00000
50 -19.7571 2.00000
51 -19.7373 2.00000
52 -19.7209 2.00000
53 -19.7044 2.00000
54 -19.6958 2.00000
55 -19.6780 2.00000
56 -19.6677 2.00000
57 -19.6591 2.00000
58 -19.6571 2.00000
59 -19.6425 2.00000
60 -19.6350 2.00000
61 -19.6270 2.00000
62 -19.6161 2.00000
63 -19.6078 2.00000
64 -19.5982 2.00000
65 -19.5804 2.00000
66 -19.5780 2.00000
67 -19.5745 2.00000
68 -19.5690 2.00000
69 -19.5653 2.00000
70 -19.3520 2.00000
71 -11.1761 2.00000
72 -11.0265 2.00000
73 -10.9637 2.00000
74 -10.9234 2.00000
75 -10.9026 2.00000
76 -10.7366 2.00000
77 -10.6906 2.00000
78 -10.6361 2.00000
79 -10.5976 2.00000
80 -10.5482 2.00000
81 -10.3486 2.00000
82 -10.2225 2.00000
83 -10.1900 2.00000
84 -10.1550 2.00000
85 -9.8158 2.00000
86 -9.7927 2.00000
87 -9.7375 2.00000
88 -9.5857 2.00000
89 -9.3673 2.00000
90 -9.2934 2.00000
91 -9.2617 2.00000
92 -9.1320 2.00000
93 -9.0535 2.00000
94 -8.9504 2.00000
95 -8.9269 2.00000
96 -8.8485 2.00000
97 -8.7554 2.00000
98 -8.6527 2.00000
99 -8.6223 2.00000
100 -8.6129 2.00000
101 -8.5572 2.00000
102 -8.4646 2.00000
103 -8.4252 2.00000
104 -8.3979 2.00000
105 -8.3682 2.00000
106 -8.3119 2.00000
107 -8.2812 2.00000
108 -8.2774 2.00000
109 -8.2455 2.00000
110 -8.1032 2.00000
111 -8.0126 2.00000
112 -7.9654 2.00000
113 -7.8867 2.00000
114 -7.8813 2.00000
115 -7.7757 2.00000
116 -7.7481 2.00000
117 -7.7381 2.00000
118 -7.7289 2.00000
119 -7.7083 2.00000
120 -7.6821 2.00000
121 -7.6648 2.00000
122 -7.6353 2.00000
123 -7.6130 2.00000
124 -7.5964 2.00000
125 -7.5433 2.00000
126 -7.5262 2.00000
127 -7.5203 2.00000
128 -7.5020 2.00000
129 -7.4825 2.00000
130 -7.4597 2.00000
131 -7.4484 2.00000
132 -7.4036 2.00000
133 -7.3834 2.00000
134 -7.3447 2.00000
135 -7.2986 2.00000
136 -7.2867 2.00000
137 -7.2628 2.00000
138 -7.2147 2.00000
139 -6.9485 2.00000
140 -6.8895 2.00000
141 -6.7383 2.00000
142 -6.4174 2.00000
143 -5.9493 2.00000
144 -5.8499 2.00000
145 -5.6632 2.00000
146 -5.6411 2.00000
147 -5.5539 2.00000
148 -5.5350 2.00000
149 -5.5327 2.00000
150 -5.4595 2.00000
151 -5.4416 2.00000
152 -5.3793 2.00000
153 -5.3700 2.00000
154 -5.3348 2.00000
155 -5.3120 2.00000
156 -5.2782 2.00000
157 -5.2617 2.00000
158 -5.2301 2.00000
159 -5.2096 2.00000
160 -5.1880 2.00000
161 -5.1574 2.00000
162 -5.1375 2.00000
163 -5.1203 2.00000
164 -5.1002 2.00000
165 -5.0752 2.00000
166 -5.0546 2.00000
167 -5.0397 2.00000
168 -4.9993 2.00000
169 -4.9901 2.00000
170 -4.9696 2.00000
171 -4.9545 2.00000
172 -4.9229 2.00000
173 -4.8970 2.00000
174 -4.8603 2.00000
175 -4.8307 2.00000
176 -4.8109 2.00000
177 -4.7566 2.00000
178 -4.7496 2.00000
179 -4.7378 2.00000
180 -4.7069 2.00000
181 -4.6914 2.00000
182 -4.6700 2.00000
183 -4.6656 2.00000
184 -4.6418 2.00000
185 -4.6355 2.00000
186 -4.6080 2.00000
187 -4.5925 2.00000
188 -4.5742 2.00000
189 -4.5336 2.00000
190 -4.4984 2.00000
191 -4.4968 2.00000
192 -4.4572 2.00000
193 -4.4263 2.00000
194 -4.4011 2.00000
195 -4.3734 2.00000
196 -4.3262 2.00000
197 -4.3055 2.00000
198 -4.2645 2.00000
199 -4.2526 2.00000
200 -4.1946 2.00000
201 -4.1710 2.00000
202 -4.1672 2.00000
203 -4.1285 2.00000
204 -4.1201 2.00000
205 -4.1027 2.00000
206 -4.0970 2.00000
207 -4.0735 2.00000
208 -4.0476 2.00000
209 -4.0400 2.00000
210 -4.0047 2.00000
211 -3.9921 2.00000
212 -3.9773 2.00000
213 -3.9394 2.00000
214 -3.9097 2.00000
215 -3.8987 2.00000
216 -3.8679 2.00000
217 -3.8628 2.00000
218 -3.8447 2.00000
219 -3.8047 2.00000
220 -3.7981 2.00000
221 -3.7721 2.00000
222 -3.7514 2.00000
223 -3.7375 2.00000
224 -3.7303 2.00000
225 -3.7200 2.00000
226 -3.6809 2.00000
227 -3.6762 2.00000
228 -3.6697 2.00000
229 -3.6495 2.00000
230 -3.6370 2.00000
231 -3.6182 2.00000
232 -3.5812 2.00000
233 -3.5493 2.00000
234 -3.5086 2.00000
235 -3.4755 2.00000
236 -3.4602 2.00000
237 -3.4434 2.00000
238 -3.4136 2.00000
239 -3.3769 2.00000
240 -3.3480 2.00000
241 -3.3327 2.00000
242 -3.2976 2.00000
243 -3.2705 2.00000
244 -3.2594 2.00000
245 -3.2570 2.00000
246 -3.1799 2.00000
247 -3.1638 2.00000
248 -3.1436 2.00000
249 -3.1324 2.00000
250 -3.1289 2.00000
251 -3.0813 2.00000
252 -3.0543 2.00000
253 -3.0358 2.00000
254 -3.0155 2.00000
255 -2.9886 2.00001
256 -2.9840 2.00001
257 -2.9655 2.00002
258 -2.9575 2.00002
259 -2.9324 2.00005
260 -2.9296 2.00005
261 -2.8943 2.00015
262 -2.8838 2.00020
263 -2.8617 2.00036
264 -2.8482 2.00051
265 -2.8259 2.00090
266 -2.8063 2.00144
267 -2.7729 2.00307
268 -2.7442 2.00556
269 -2.7171 2.00932
270 -2.6951 2.01368
271 -2.6294 2.03548
272 -2.5692 2.06223
273 -2.5581 2.06612
274 -2.5251 2.07067
275 -2.5127 2.06813
276 -2.5063 2.06558
277 -2.4771 2.04015
278 -2.4682 2.02704
279 -2.4461 1.98122
280 -2.4198 1.89835
281 3.3745 0.00000
282 3.6156 0.00000
283 3.9068 0.00000
284 3.9971 0.00000
285 4.0285 0.00000
286 4.0593 0.00000
287 4.1226 0.00000
288 4.2484 0.00000
289 4.5108 0.00000
290 4.5910 0.00000
291 4.7144 0.00000
292 4.7596 0.00000
293 4.9198 0.00000
294 5.0434 0.00000
295 5.2165 0.00000
296 5.2794 0.00000
297 5.3117 0.00000
298 5.3931 0.00000
299 5.4291 0.00000
300 5.5405 0.00000
301 5.6335 0.00000
302 5.7179 0.00000
303 5.8715 0.00000
304 5.9997 0.00000
305 6.0673 0.00000
306 6.1138 0.00000
307 6.1544 0.00000
308 6.2134 0.00000
309 6.2712 0.00000
310 6.3075 0.00000
311 6.3613 0.00000
312 6.4093 0.00000
313 6.4391 0.00000
314 6.4645 0.00000
315 6.4874 0.00000
316 6.5486 0.00000
317 6.5756 0.00000
318 6.6267 0.00000
319 6.6516 0.00000
320 6.6688 0.00000
321 6.6879 0.00000
322 6.7491 0.00000
323 6.7750 0.00000
324 6.8031 0.00000
325 6.8444 0.00000
326 6.8702 0.00000
327 6.8886 0.00000
328 6.9107 0.00000
329 6.9361 0.00000
330 6.9518 0.00000
331 6.9754 0.00000
332 7.0064 0.00000
333 7.0148 0.00000
334 7.0366 0.00000
335 7.0392 0.00000
336 7.0687 0.00000
337 7.1208 0.00000
338 7.1230 0.00000
339 7.1492 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.185 26.771 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.771 37.363 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981
-0.003 -0.004 7.981 -0.000 0.000 14.894 -0.001 0.000
-0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.893 -0.001
-0.002 -0.002 0.000 -0.000 7.981 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 57514.35813 57561.68889-68988.32080 0.30114 291.24107 -173.02176
Hartree 67635.44255 67319.45104-56855.93601 25.77254 290.83058 -62.59518
E(xc) -2611.04354 -2609.11708 -2610.74985 0.82911 -0.11678 -0.41786
Local ************************117954.93006 -2.17803 -586.40001 193.48589
n-local -803.38398 -795.39553 -778.09090 -9.35287 -1.19331 -3.21231
augment 337.23885 331.03813 328.69447 -0.33708 0.42863 2.96112
Kinetic 10562.03124 10462.79895 10423.97581 -7.31613 4.99284 44.62628
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0715448 -26.5647336 -41.9000362 7.7186803 -0.2169894 1.8261862
in kB -11.5753957 -19.1330272 -30.1781506 5.5593149 -0.1562848 1.3152953
external PRESSURE = -20.2955245 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
-----------------------------------------------------------------------------------------------
0.430E+01 0.105E+02 0.733E+02 -.391E+01 -.977E+01 -.733E+02 -.432E+00 -.684E+00 0.448E-02 0.180E-03 -.310E-05 0.585E-04
0.227E+01 0.766E+01 0.231E+03 -.243E+01 -.744E+01 -.231E+03 0.780E-01 -.273E+00 -.372E+00 0.191E-03 -.570E-04 0.190E-03
0.405E+02 0.545E+02 -.455E+03 -.403E+02 -.558E+02 0.456E+03 -.405E+00 0.131E+01 -.345E+00 0.398E-04 0.228E-03 -.361E-03
0.214E+01 -.920E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.332E+00 -.269E+01 0.137E+01 0.513E-03 -.611E-03 0.670E-03
0.149E+02 -.157E+01 -.767E+02 -.125E+02 0.233E+01 0.770E+02 -.243E+01 -.429E+00 -.747E+00 0.180E-03 -.817E-04 0.210E-03
0.818E+01 0.268E+00 0.375E+03 -.797E+01 -.102E+00 -.376E+03 -.197E+00 -.156E+00 0.198E+00 0.257E-03 -.261E-03 0.598E-03
-.104E+02 0.245E+01 -.220E+03 0.444E+01 -.387E-01 0.221E+03 0.571E+01 -.238E+01 -.878E+00 -.140E-03 -.281E-03 -.228E-03
-.676E-01 0.605E+00 0.749E+02 0.553E-01 -.630E+00 -.749E+02 -.346E-01 -.950E-01 0.929E-01 0.168E-03 -.646E-04 0.313E-03
-.311E+00 0.579E+01 0.228E+03 0.265E+00 -.542E+01 -.228E+03 0.616E-01 -.361E+00 -.287E+00 0.200E-03 0.117E-03 0.891E-04
0.257E+02 -.540E+02 -.448E+03 -.263E+02 0.547E+02 0.449E+03 0.331E+00 -.784E+00 -.173E+01 -.757E-07 -.135E-03 -.256E-03
0.297E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.242E+00 -.260E+01 0.153E+01 0.124E-03 0.405E-03 0.524E-04
0.116E+02 0.251E+01 -.101E+03 -.109E+02 -.281E+01 0.100E+03 -.472E+00 0.204E+00 0.520E+00 -.238E-04 0.177E-03 0.153E-05
0.665E+01 -.219E+01 0.374E+03 -.656E+01 0.217E+01 -.374E+03 -.903E-01 -.246E-01 0.265E+00 0.130E-03 0.174E-03 0.355E-03
0.349E+01 0.133E+02 -.271E+03 -.237E+01 -.133E+02 0.272E+03 -.119E+01 -.159E-01 -.565E+00 0.149E-03 0.225E-03 -.194E-03
-.350E+01 -.194E+01 0.809E+02 0.363E+01 0.143E+01 -.814E+02 -.563E-01 0.422E+00 0.261E+00 -.168E-03 -.838E-04 0.763E-04
-.642E+01 0.631E+01 0.227E+03 0.644E+01 -.599E+01 -.227E+03 0.634E-01 -.321E+00 0.182E+00 -.183E-03 -.684E-04 0.386E-03
-.449E+02 0.923E+02 -.485E+03 0.421E+02 -.881E+02 0.483E+03 0.292E+01 -.416E+01 0.222E+01 -.294E-04 0.304E-04 -.247E-03
-.575E+01 -.439E+01 0.511E+03 0.531E+01 0.720E+01 -.513E+03 0.450E+00 -.280E+01 0.152E+01 -.341E-03 -.168E-03 0.329E-03
0.179E+01 -.162E+02 -.664E+02 -.229E+01 0.174E+02 0.659E+02 0.384E+00 -.342E+00 0.242E+00 -.514E-04 -.175E-03 -.956E-04
-.124E+01 0.629E+00 0.381E+03 0.129E+01 -.677E+00 -.380E+03 -.122E-01 0.511E-01 -.445E+00 -.323E-03 -.335E-03 0.595E-03
-.702E+01 -.218E+02 -.225E+03 0.988E+01 0.218E+02 0.224E+03 -.293E+01 0.426E-01 0.143E+01 -.461E-04 -.154E-03 -.148E-03
-.288E+01 -.821E+01 0.748E+02 0.273E+01 0.726E+01 -.745E+02 0.106E+00 0.879E+00 -.209E+00 -.206E-03 0.129E-03 0.166E-03
-.738E-02 0.457E+01 0.233E+03 0.317E+00 -.436E+01 -.233E+03 -.301E+00 -.177E+00 0.194E+00 -.273E-03 0.157E-03 0.290E-03
-.210E+02 -.763E+02 -.457E+03 0.179E+02 0.780E+02 0.462E+03 0.296E+01 -.188E+01 -.522E+01 -.184E-04 0.390E-04 -.273E-03
-.651E+01 -.669E+01 0.512E+03 0.592E+01 0.949E+01 -.514E+03 0.584E+00 -.279E+01 0.154E+01 -.321E-03 0.335E-03 0.249E-03
-.423E+01 0.269E+01 -.104E+03 0.320E+01 -.419E+01 0.102E+03 0.149E+01 0.837E+00 0.257E+01 0.150E-04 0.185E-03 -.127E-03
-.263E+01 -.646E+01 0.386E+03 0.243E+01 0.606E+01 -.385E+03 0.213E+00 0.384E+00 -.203E+00 -.578E-04 0.183E-03 0.283E-03
-.245E+02 0.216E+02 -.282E+03 0.215E+02 -.213E+02 0.280E+03 0.295E+01 -.153E+00 0.108E+01 -.148E-03 0.146E-03 -.145E-03
-.332E+02 0.246E+02 -.544E+03 0.368E+02 -.243E+02 0.541E+03 -.366E+01 -.377E+00 0.286E+01 0.471E-04 -.222E-03 -.149E-03
-.317E+01 0.626E+02 -.570E+03 0.526E+00 -.618E+02 0.566E+03 0.254E+01 -.485E+00 0.362E+01 -.249E-04 -.113E-03 -.329E-03
0.343E+02 -.212E+02 -.553E+03 -.292E+02 0.205E+02 0.556E+03 -.504E+01 0.760E+00 -.348E+01 -.737E-04 -.160E-03 -.383E-03
0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.230E-03 -.216E-03 -.149E-03
0.513E+02 -.266E+02 -.115E+03 -.617E+02 0.388E+02 0.128E+03 0.102E+02 -.121E+02 -.129E+02 0.408E-04 0.173E-03 0.135E-03
0.108E+03 0.534E+01 0.458E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.176E+01 -.437E+00 0.331E-03 -.317E-03 0.501E-03
0.781E+02 0.967E+02 -.345E+03 -.855E+02 -.107E+03 0.326E+03 0.742E+01 0.103E+02 0.188E+02 0.129E-04 0.191E-03 -.596E-04
-.383E+02 0.794E+02 0.863E+03 0.317E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 0.456E-03 -.117E-02 -.446E-04
-.632E+02 -.290E+02 0.689E+02 0.817E+02 0.384E+02 -.779E+02 -.184E+02 -.955E+01 0.898E+01 0.266E-03 -.436E-05 0.386E-03
-.857E+02 0.662E+01 0.448E+03 0.107E+03 -.920E+01 -.447E+03 -.212E+02 0.247E+01 -.242E+00 0.150E-03 -.139E-03 0.582E-03
0.118E+02 -.235E+02 -.634E+03 -.197E+01 0.105E+02 0.652E+03 -.988E+01 0.131E+02 -.185E+02 -.110E-03 -.630E-03 -.574E-03
0.169E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.415E+01 -.665E-04 -.433E-03 0.733E-03
0.621E+02 -.530E+01 -.950E+02 -.763E+02 0.177E+01 0.787E+02 0.138E+02 0.290E+01 0.176E+02 -.107E-03 -.344E-03 0.147E-04
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.171E+01 -.212E+02 -.464E+01 0.871E-03 -.217E-03 0.105E-02
0.458E+02 -.760E+02 -.325E+03 -.516E+02 0.913E+02 0.341E+03 0.576E+01 -.153E+02 -.165E+02 0.158E-03 -.484E-03 -.267E-03
-.216E+02 0.970E+02 0.159E+03 0.284E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.903E+01 0.444E-03 -.707E-05 0.135E-03
0.777E+02 0.895E+02 -.858E+03 -.811E+02 -.733E+02 0.888E+03 0.330E+01 -.162E+02 -.300E+02 0.142E-03 0.292E-03 -.482E-03
-.257E+02 -.456E+02 0.303E+03 0.322E+02 0.588E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.136E-03 -.112E-03 0.331E-03
-.666E+02 0.121E+03 -.928E+03 0.708E+02 -.127E+03 0.950E+03 -.417E+01 0.695E+01 -.222E+02 0.664E-04 -.857E-04 -.205E-03
0.893E+02 -.471E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.108E-03 0.212E-03 0.777E-04
0.722E+02 -.438E+02 -.686E+02 -.878E+02 0.530E+02 0.777E+02 0.154E+02 -.907E+01 -.946E+01 0.176E-03 -.335E-03 0.393E-03
0.103E+03 -.255E+00 0.456E+03 -.127E+03 -.121E+01 -.455E+03 0.240E+02 0.155E+01 -.622E+00 0.329E-03 0.390E-03 0.293E-03
-.780E+02 -.769E+00 -.425E+03 0.966E+02 -.134E+02 0.411E+03 -.188E+02 0.143E+02 0.131E+02 0.132E-03 0.111E-03 -.383E-03
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.161E+02 0.403E-03 0.126E-02 0.198E-03
-.511E+02 -.410E+02 0.607E+02 0.656E+02 0.516E+02 -.716E+02 -.146E+02 -.105E+02 0.110E+02 0.204E-03 0.157E-03 0.120E-03
-.892E+02 0.378E+01 0.447E+03 0.111E+03 -.550E+01 -.447E+03 -.219E+02 0.166E+01 -.406E+00 0.149E-03 0.351E-04 0.414E-03
-.677E+02 0.766E+02 -.702E+03 0.876E+02 -.859E+02 0.718E+03 -.199E+02 0.925E+01 -.168E+02 -.568E-05 0.541E-03 -.401E-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 -.134E-03 0.368E-03 0.573E-03
0.435E+02 0.256E+02 -.141E+03 -.543E+02 -.295E+02 0.124E+03 0.112E+02 0.418E+01 0.171E+02 0.221E-03 0.331E-03 -.169E-03
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.158E+01 -.211E+02 -.403E+01 0.269E-03 0.217E-03 0.380E-03
0.568E+02 0.409E+01 -.402E+03 -.684E+02 -.188E+01 0.419E+03 0.117E+02 -.219E+01 -.172E+02 0.120E-03 0.304E-03 -.122E-03
-.356E+02 0.773E+02 0.131E+03 0.451E+02 -.964E+02 -.118E+03 -.942E+01 0.191E+02 -.132E+02 0.357E-03 -.739E-04 0.240E-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 0.184E-03 0.433E-03
-.124E+03 -.785E+02 -.912E+03 0.135E+03 0.858E+02 0.934E+03 -.116E+02 -.739E+01 -.218E+02 0.736E-04 -.203E-03 -.200E-03
0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.271E-03 0.440E-05 0.383E-03
0.537E+02 -.188E+02 -.119E+03 -.668E+02 0.326E+02 0.133E+03 0.132E+02 -.138E+02 -.143E+02 -.768E-04 0.794E-04 0.318E-04
0.601E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.161E+02 0.109E+02 0.119E+02 -.439E-03 -.370E-03 0.615E-03
-.153E+02 0.113E+03 -.340E+03 0.538E+01 -.128E+03 0.321E+03 0.988E+01 0.150E+02 0.191E+02 -.120E-03 -.809E-04 -.282E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.301E-03 -.571E-03 0.351E-03
-.776E+02 -.455E+02 0.116E+03 0.957E+02 0.569E+02 -.129E+03 -.181E+02 -.115E+02 0.136E+02 -.229E-03 -.217E-03 0.145E-03
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.709E+01 0.124E+02 -.158E+02 -.279E-03 -.241E-03 0.709E-03
-.668E+02 -.105E+03 -.486E+03 0.755E+02 0.129E+03 0.481E+03 -.869E+01 -.242E+02 0.550E+01 -.255E-04 -.306E-03 -.310E-03
-.800E-01 0.700E+02 0.696E+03 0.497E+00 -.868E+02 -.700E+03 -.323E+00 0.168E+02 0.343E+01 -.469E-04 -.800E-03 0.895E-03
0.699E+01 0.614E+02 -.125E+03 -.112E+02 -.771E+02 0.111E+03 0.540E+01 0.155E+02 0.123E+02 0.904E-04 -.963E-04 0.757E-04
0.556E+01 -.823E+02 0.643E+03 -.838E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.612E-03 -.250E-03 0.664E-03
-.435E+01 -.146E+03 -.321E+03 -.284E+01 0.167E+03 0.335E+03 0.716E+01 -.211E+02 -.138E+02 -.550E-04 -.228E-03 -.196E-03
-.308E+02 0.589E+02 0.147E+03 0.360E+02 -.740E+02 -.135E+03 -.530E+01 0.152E+02 -.119E+02 -.368E-03 -.104E-03 0.421E-03
0.152E+02 0.217E+03 -.897E+03 -.214E+02 -.241E+03 0.912E+03 0.635E+01 0.235E+02 -.150E+02 -.838E-05 0.105E-03 -.373E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.338E+01 -.163E+02 0.898E+01 -.802E-04 -.925E-04 0.247E-03
0.800E+02 0.124E+03 -.993E+03 -.922E+02 -.127E+03 0.102E+04 0.121E+02 0.300E+01 -.291E+02 -.777E-04 0.983E-04 -.509E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.217E-03 -.894E-04 0.763E-03
0.451E+02 -.574E+02 -.112E+03 -.562E+02 0.697E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 -.451E-04 -.670E-04 0.609E-04
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.382E-03 0.422E-03 0.432E-03
-.203E+00 0.275E+01 -.489E+03 0.533E+00 -.175E+02 0.478E+03 -.376E+00 0.148E+02 0.106E+02 -.117E-03 0.130E-03 -.288E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.292E-03 0.661E-03 0.563E-03
-.604E+02 -.364E+02 0.810E+02 0.755E+02 0.485E+02 -.940E+02 -.151E+02 -.119E+02 0.130E+02 -.207E-03 0.339E-03 0.723E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.146E-03 0.120E-03 0.415E-03
-.107E+03 0.590E+02 -.645E+03 0.126E+03 -.664E+02 0.652E+03 -.191E+02 0.737E+01 -.715E+01 -.118E-03 0.199E-03 -.279E-03
0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.641E+02 -.706E+03 0.162E+00 0.151E+02 0.362E+01 0.234E-03 0.562E-03 0.283E-03
0.469E+02 0.632E+02 -.180E+03 -.608E+02 -.763E+02 0.164E+03 0.131E+02 0.133E+02 0.176E+02 -.251E-03 0.223E-03 -.520E-05
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.415E+01 -.392E-03 0.234E-03 0.413E-03
0.266E+02 0.162E+02 -.388E+03 -.366E+02 -.949E+01 0.400E+03 0.997E+01 -.675E+01 -.120E+02 -.919E-04 0.248E-03 -.221E-03
-.360E+02 0.230E+02 0.127E+03 0.457E+02 -.304E+02 -.113E+03 -.974E+01 0.739E+01 -.144E+02 -.392E-03 0.530E-04 0.474E-03
0.690E+02 -.109E+03 -.646E+03 -.878E+02 0.110E+03 0.626E+03 0.187E+02 -.756E+00 0.198E+02 0.194E-03 -.572E-04 -.393E-03
-.233E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.111E-03 0.269E-03 0.201E-03
0.401E+02 -.133E+03 -.844E+03 -.121E+02 0.116E+03 0.843E+03 -.282E+02 0.169E+02 0.959E+00 -.122E-03 -.770E-04 -.206E-03
0.701E+02 0.936E+02 -.915E+03 -.790E+02 -.969E+02 0.928E+03 0.908E+01 0.333E+01 -.125E+02 -.967E-04 -.407E-03 -.226E-03
0.829E+01 -.152E+02 -.499E+03 -.292E+02 0.407E+02 0.492E+03 0.208E+02 -.253E+02 0.717E+01 -.108E-03 -.378E-03 -.403E-03
-.840E+02 -.173E+03 -.946E+03 0.112E+03 0.167E+03 0.972E+03 -.278E+02 0.665E+01 -.263E+02 -.611E-04 0.157E-03 -.390E-03
-.108E+03 0.692E+01 -.922E+03 0.130E+03 0.238E+02 0.933E+03 -.225E+02 -.307E+02 -.105E+02 -.309E-04 -.355E-03 0.760E-06
0.809E+02 -.147E+03 -.685E+03 -.931E+02 0.169E+03 0.657E+03 0.123E+02 -.223E+02 0.273E+02 -.112E-03 -.551E-04 -.198E-03
-.107E+03 0.102E+03 -.914E+03 0.101E+03 -.136E+03 0.929E+03 0.633E+01 0.343E+02 -.156E+02 0.141E-03 -.292E-03 -.750E-07
0.147E+03 -.133E+03 -.855E+03 -.177E+03 0.151E+03 0.839E+03 0.297E+02 -.185E+02 0.168E+02 -.105E-03 -.318E-03 0.556E-04
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.380E-04 -.336E-03 -.381E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.102E-03 -.152E-03 -.129E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.232E-03 0.488E-03 0.482E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.238E-05 0.160E-03 0.284E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.972E-04 -.209E-03 0.402E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.375E-04 -.118E-03 0.389E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.888E-04 -.507E-04 0.107E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.356E-04 0.111E-03 0.785E-04
-.292E+02 0.404E+02 -.276E+02 0.347E+02 -.438E+02 0.229E+02 -.540E+01 0.337E+01 0.464E+01 -.310E-04 -.197E-04 -.509E-04
0.456E+02 0.541E+02 -.949E+02 -.513E+02 -.586E+02 0.915E+02 0.576E+01 0.460E+01 0.336E+01 0.489E-05 0.554E-04 -.541E-04
0.484E+02 -.766E+02 -.145E+03 -.535E+02 0.835E+02 0.145E+03 0.507E+01 -.667E+01 0.567E+00 0.484E-05 0.334E-04 -.591E-04
-.249E+02 0.746E+02 -.160E+03 0.271E+02 -.823E+02 0.160E+03 -.225E+01 0.775E+01 -.313E+00 -.999E-06 -.188E-04 -.123E-04
0.258E+02 -.448E+01 -.196E+03 -.300E+02 0.200E+01 0.203E+03 0.422E+01 0.252E+01 -.647E+01 -.123E-04 -.278E-04 -.158E-04
-.784E+02 -.515E+02 -.157E+03 0.849E+02 0.568E+02 0.158E+03 -.641E+01 -.525E+01 -.840E+00 0.232E-03 0.116E-03 0.705E-05
-.742E+01 -.800E+01 -.196E+03 0.980E+01 0.735E+01 0.204E+03 -.227E+01 0.550E+00 -.790E+01 0.861E-05 -.606E-04 0.146E-03
0.433E+02 -.720E+02 -.202E+03 -.455E+02 0.760E+02 0.208E+03 0.234E+01 -.434E+01 -.639E+01 -.430E-04 0.176E-04 -.108E-04
-----------------------------------------------------------------------------------------------
-.928E+02 -.815E+02 0.468E+02 -.220E-12 0.171E-12 -.159E-11 0.928E+02 0.815E+02 -.467E+02 -.128E-03 -.202E-02 0.100E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.040300 0.040501 0.019282
3.58959 1.21708 7.20073 -0.072783 -0.052358 0.017602
2.96822 0.87402 14.28046 -0.208694 -0.003886 -0.091099
0.92656 3.88259 3.51145 -0.030737 -0.000180 0.084371
0.85831 3.73111 10.84176 -0.003483 0.332426 -0.468574
3.37277 3.62283 5.36114 0.016806 0.009411 0.060537
3.33956 3.42359 12.59216 -0.207740 0.030413 0.202935
1.20356 6.15965 8.95365 -0.046951 -0.120326 0.091823
3.64701 6.09212 7.18926 0.015656 0.010737 0.107186
3.10355 5.82854 14.41800 -0.349572 -0.127161 -0.522786
1.05408 8.74028 3.43899 0.010181 0.003159 0.094013
0.80825 8.54511 10.86511 0.241620 -0.097578 -0.103965
3.45220 8.50379 5.35799 -0.002785 -0.042889 0.079451
3.31885 8.19591 12.62051 -0.079606 -0.042837 0.158272
6.03615 1.69686 9.06506 0.072766 -0.092944 -0.244808
8.42030 0.97298 7.22532 0.081979 -0.001569 -0.017383
7.90752 1.19439 14.45600 0.140711 0.034849 -0.025723
5.76205 3.60490 3.48479 0.013496 0.024438 0.079925
5.79472 4.14746 10.80471 -0.119362 0.882845 -0.269597
8.20043 3.39586 5.38124 0.036116 0.003371 0.094503
8.11674 3.44712 12.56203 -0.064197 -0.014351 -0.014177
6.10805 6.62384 9.02796 -0.038359 -0.074067 0.080528
8.48264 5.90085 7.15209 0.007792 0.029098 0.077318
7.91875 6.40380 15.29697 -0.125031 -0.143646 0.076789
5.83325 8.48218 3.46283 0.002012 0.018173 0.086790
5.69748 9.02149 10.85720 0.453028 -0.668030 0.589891
8.29882 8.29484 5.30974 0.012309 -0.014580 0.121849
8.14252 8.33436 12.77741 -0.025404 0.146012 -0.071669
9.39650 3.78692 15.24220 -0.025538 -0.095096 0.062850
5.28754 2.15141 15.28797 -0.113086 0.283226 0.238645
5.91732 4.82858 16.87395 0.059948 0.066720 0.044549
0.64439 0.17696 2.42622 -0.009700 -0.009148 -0.033599
0.74100 0.30869 10.27768 -0.118460 0.003390 -0.066997
2.88448 2.37469 6.29324 -0.002980 0.038321 -0.015903
2.97448 1.84838 12.95922 0.029458 0.015457 -0.026674
1.45151 2.64674 2.52576 0.007418 0.006256 -0.043424
1.46876 2.72366 9.72716 -0.028686 -0.079595 -0.023172
4.02164 4.79926 6.28100 0.012082 -0.106367 -0.055529
3.46353 4.30884 13.96692 -0.076935 0.015130 -0.194912
4.47974 3.03892 4.31776 0.053501 -0.022633 -0.047222
4.31661 3.68215 11.26569 -0.437073 -0.627485 1.316405
2.11706 4.27240 4.55941 -0.068094 0.017951 -0.050783
1.88151 3.96240 12.05429 -0.033444 -0.032842 -0.068849
2.55190 0.71329 8.35220 0.042546 0.000205 -0.025431
1.47436 0.72009 14.92254 -0.020423 0.014758 0.016290
0.08341 1.43866 7.87971 -0.021521 0.025031 -0.031929
8.72848 2.25598 15.41723 0.025061 0.049609 -0.003038
0.44175 5.09899 2.57529 0.006569 -0.002189 -0.019642
0.63773 5.16482 10.10864 -0.230915 0.096758 -0.313359
2.95125 7.26048 6.28911 -0.021059 0.081791 -0.064413
3.66265 6.71359 13.15749 -0.130627 0.068843 -0.093089
1.56248 7.45987 2.50371 0.003412 -0.014034 -0.035712
1.35048 7.61258 9.66019 -0.037543 0.082131 0.036442
4.05657 9.69745 6.29069 0.019016 -0.059653 -0.037763
3.63321 9.20149 13.86473 0.036772 -0.059228 -0.106093
4.59099 7.91576 4.35308 0.058958 0.007212 -0.039934
4.23281 8.50859 11.33557 0.425138 0.235019 -0.496226
2.22236 9.13945 4.50719 -0.065378 0.020251 -0.052575
1.76893 8.44292 12.17461 0.091833 0.012286 0.089990
2.64685 5.65476 8.40204 0.030375 0.019723 -0.053330
0.22681 6.28753 7.66557 0.003619 0.040626 -0.048864
9.02225 5.28201 15.88451 0.144664 -0.102557 0.062025
5.38392 9.65427 2.45359 0.028520 -0.019453 -0.029272
5.55520 0.81078 10.34841 0.077719 -0.058673 0.262749
7.91224 1.92803 6.01403 -0.025308 0.060022 -0.023170
7.62002 1.95337 13.02627 -0.048814 0.009580 0.016455
6.28554 2.33641 2.54176 -0.006568 -0.007193 -0.034967
6.36658 3.19261 9.61539 0.054013 -0.040739 0.209095
8.51294 4.36385 6.64820 -0.009877 -0.108054 -0.087051
8.92951 4.18754 13.73290 0.019952 0.030232 -0.033978
9.44878 3.23774 4.36018 0.094450 -0.018174 -0.077509
9.16950 3.21020 11.41731 1.203006 -0.293214 -1.820461
6.92645 3.97821 4.56292 -0.073020 0.020756 -0.050794
6.82983 4.25987 12.05873 -0.037785 -0.006813 -0.026037
7.34095 0.97883 8.43504 -0.112503 0.034320 0.078920
6.49348 0.99728 15.28010 0.144107 -0.110258 0.065246
4.89956 1.84076 7.92183 0.046236 0.017171 0.063554
3.84689 1.44873 15.53412 -0.119586 -0.039397 0.104641
5.34721 4.79373 2.48188 0.013937 0.008644 -0.047970
5.67529 5.67096 10.26805 -0.188498 0.018534 -0.299115
7.99725 6.80777 5.89551 -0.021377 0.073196 -0.065060
8.04612 6.99640 13.75126 -0.046778 0.072402 -0.140412
6.32564 7.19929 2.52386 0.009512 0.000205 -0.032239
6.26555 8.12359 9.63228 -0.020059 0.121822 -0.043556
8.61515 9.23336 6.60173 0.003878 -0.071253 -0.057965
8.62137 9.53685 13.91013 -0.157887 0.017674 0.088920
9.54610 8.16156 4.28925 0.095297 -0.006270 -0.073433
9.07397 8.10290 11.39116 -0.877666 0.199485 1.918353
7.02883 8.89158 4.49465 -0.087220 0.052053 -0.076077
6.70774 8.85018 12.17102 -0.037621 -0.024545 -0.012184
7.51065 6.08997 8.43386 -0.017842 -0.012167 -0.012996
6.48598 5.65310 15.54328 -0.048964 -0.165757 0.225279
5.01577 6.66898 7.83504 -0.025337 0.017397 -0.070139
3.91415 6.00429 15.80379 -0.079826 0.384548 0.611860
5.39070 3.35945 16.35752 0.121751 0.028298 0.067714
5.29159 2.68080 13.73032 -0.089631 0.162260 -0.137095
8.09593 7.61302 16.38189 0.237390 0.138005 0.190994
1.17920 3.56354 15.75259 -0.078852 0.045592 -0.022633
1.55155 6.32797 14.60350 0.101328 -0.053553 -0.017156
7.15712 4.39804 17.90020 0.137356 -0.053073 -0.106170
4.92384 5.66725 17.92931 0.127197 -0.183598 -0.036774
0.95210 1.12076 2.52247 -0.001302 -0.005519 0.005422
1.89314 2.93082 1.70904 0.006400 -0.011982 0.020119
0.88183 5.99330 2.57623 -0.001478 -0.009971 0.011022
1.99364 7.70856 1.66965 0.000804 -0.009410 0.035431
5.71907 0.84666 2.54068 0.000860 -0.015041 -0.012393
6.66177 2.60193 1.68657 0.001212 -0.006117 0.024781
5.72170 5.71592 2.54705 0.005266 -0.008276 0.008136
6.71525 7.45201 1.67072 0.007327 -0.012371 0.031641
5.97650 2.24779 13.17657 0.062516 -0.036545 -0.044183
0.79279 0.16395 14.49345 0.039954 0.026792 0.003062
7.49982 8.37039 16.28952 -0.087490 0.161330 0.029125
1.43195 2.61525 15.77672 -0.024965 0.056937 -0.011010
1.06678 6.00882 15.38910 -0.010425 0.045188 -0.032153
7.88826 5.03059 17.98375 0.090829 0.010793 -0.016624
5.21451 5.58612 18.85528 0.110641 -0.100800 -0.140023
3.59951 6.54530 16.56004 0.196844 -0.383920 -0.493939
-----------------------------------------------------------------------------------
total drift: 0.029626 -0.012976 0.073745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4311412527 eV
energy without entropy= -846.5739472961 energy(sigma->0) = -846.47874327
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.125
4 0.627 0.982 0.504 2.113
5 0.622 0.992 0.526 2.141
6 0.619 0.975 0.509 2.103
7 0.606 0.923 0.468 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.506 2.128
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.525 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.037
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 2.232
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 2.028
25 0.629 0.983 0.501 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.951 0.469 2.043
30 0.625 0.974 0.496 2.095
31 0.613 0.922 0.448 1.983
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 2.972 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 1.237 2.993 0.006 4.236
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 2.998 0.006 4.241
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 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 2.988 0.006 4.234
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 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.992 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 1.240 2.955 0.007 4.202
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 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.967 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 2.978 0.004 4.212
91 1.231 3.009 0.005 4.245
92 1.239 2.966 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.240 2.982 0.010 4.232
95 1.227 2.995 0.004 4.227
96 1.246 2.982 0.011 4.239
97 1.243 2.961 0.011 4.215
98 1.246 2.954 0.011 4.211
99 1.244 2.959 0.010 4.213
100 1.245 2.949 0.011 4.205
101 1.248 2.940 0.011 4.199
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 0.153
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.12 239.26 16.09 363.47
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): 1064.601
User time (sec): 852.727
System time (sec): 211.874
Elapsed time (sec): 1065.221
Maximum memory used (kb): 948372.
Average memory used (kb): N/A
Minor page faults: 322718
Major page faults: 0
Voluntary context switches: 24601